
 OPTIM version 34561, 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> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
nnutils> There are    502 images in file neb.guess.xyz
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=   3 or   25 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=  50 convergence at       0.0001%

 NEWNEBT= T
 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> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 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     20 frames on each side
 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=    5000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09
 fetchz> Number of updates in LBFGS=        4
 fetchz> Number of updates in XLBFGS=  10
 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=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.0500
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> pushoff from ts determined by golden section search in the range zero to +/-     0.2000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.98541         0.98541         0.98541        61.09121        61.09121        61.09121
 symmetry> The full molecular point group is O h .
 symmetry> The largest Abelian subgroup of the full molecular point group is D2h .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=    48
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.6025238830E-08
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744070E-08
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -173.252378415650043 RMS=        0.000000007462744
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 KeyConnect> Maximum cycles = 1, maximum images = 502
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 10.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants    0.5000000000       0.5000000000     factor=    1.010000000    
 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> NEB coordinates will be saved to binary file "neb.out" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations
 KeyNEB> Guess will be read from file "neb.guess.xyz"
 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 0.000001
 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 500 images and 10000 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=     30.544    
 decide> The unconnected minima in the chain and their distances are:
     2        3.42     1 
 
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -173.252378415650099 RMS=        0.000000007462737
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 10000-iteration DNEB run for minima 1_S and 2_F using 500 images  (DNEB attempt #1)  ...
 newneb> Number of atoms or variables =           38
 KeyNEB> Initial and final NEB force constants    0.5000000000       0.5000000000     factor=    1.010000000    
 KeyNEB> Using 500 images
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations
 KeyNEB> Guess will be read from file "neb.guess.xyz"
 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, 10000
 KeyMin> RMS convergence criterion is set to 0.000001
 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

nnutils>    502 images read from file neb.guess.xyz
newneb> calling NEBBFGS ATOMRIGIDCOORDT (T for Cartesians, F for rigid)=    T
 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images
 writeprofile> NEB profile was saved to file "neb.EofS.0"
 lbfgs> steps:      1    -169.7107084        0.9785392448E-02   55.99%  47.929         0.46479E-05        75.468    %
 lbfgs> steps:      2    -169.7107015        0.2947674402E-01   56.11%  48.081         0.55699E-04        75.486    %
 lbfgs> steps:      3    -169.7107805        0.1646289275E-01   56.12%  48.098         0.11769E-04        75.526    %
 lbfgs> steps:      4    -169.7108978        0.1053280111E-01   56.24%  48.244         0.50222E-04        75.636    %
 lbfgs> Increasing DNEB force constant to     0.5150000000    
 lbfgs> steps:      5    -169.7109854        0.1385732117E-01   56.40%  48.445         0.65982E-04        75.734    %
 lbfgs> steps:      6    -169.7109965        0.2008832290E-01   56.65%  48.775         0.11273E-03        75.702    %
 lbfgs> steps:      7    -169.7109573        0.1176362858E-01   56.96%  49.187         0.14126E-03        75.581    %
 lbfgs> steps:      8    -169.7108639        0.1163424709E-01   57.04%  49.309         0.54531E-04        75.396    %
 lbfgs> steps:      9    -169.7104929        0.1432852802E-01   57.20%  49.560         0.14381E-03        74.745    %
 lbfgs> Increasing DNEB force constant to     0.5304500000    
 lbfgs> steps:     10    -169.7099738        0.3064948637E-01   57.28%  49.661         0.13935E-03        73.883    %
 lbfgs> steps:     11    -169.7099799        0.1696878228E-01   57.27%  49.627         0.26263E-04        73.762    %
 lbfgs> steps:     12    -169.7099322        0.1501714258E-01   57.17%  49.496         0.62289E-04        73.568    %
 lbfgs> steps:     13    -169.7098859        0.1576365984E-01   57.14%  49.446         0.35612E-04        73.421    %
 lbfgs> steps:     14    -169.7096779        0.2160957934E-01   57.11%  49.389         0.10504E-03        72.903    %
 lbfgs> Increasing DNEB force constant to     0.5463635000    
 lbfgs> steps:     15    -169.7096203        0.2294625745E-01   57.16%  49.434         0.64884E-04        72.622    %
 lbfgs> steps:     16    -169.7097028        0.2479124890E-01   57.28%  49.543         0.60960E-04        72.601    %
 lbfgs> steps:     17    -169.7098652        0.4201404001E-01   57.47%  49.859         0.15746E-03        72.731    %
 lbfgs> steps:     18    -169.7100697        0.3216123524E-01   57.48%  49.889         0.57239E-04        72.861    %
 lbfgs> steps:     19    -169.7101475        0.2421839636E-01   57.42%  49.704         0.80495E-04        72.918    %
 lbfgs> Increasing DNEB force constant to     0.5627544050    
 lbfgs> steps:     20    -169.7099048        0.2740976280E-01   57.22%  49.438         0.13949E-03        72.772    %
 lbfgs> steps:     21    -169.7099384        0.2278383319E-01   57.28%  49.466         0.39631E-04        72.726    %
 lbfgs> steps:     22    -169.7100308        0.1089372851E-01   57.38%  49.565         0.55796E-04        72.746    %
 lbfgs> steps:     23    -169.7100061        0.9605234337E-02   57.41%  49.584         0.14575E-04        72.715    %
 lbfgs> steps:     24    -169.7099828        0.7658475076E-02   57.42%  49.578         0.68832E-05        72.687    %
 lbfgs> Increasing DNEB force constant to     0.5796370372    
 lbfgs> steps:     25    -169.7097697        0.1652723691E-01   57.49%  49.591         0.51079E-04        72.447    %
 lbfgs> steps:     26    -169.7096740        0.1263318259E-01   57.52%  49.590         0.24422E-04        72.319    %
 lbfgs> steps:     27    -169.7091214        0.1326408634E-01   57.69%  49.622         0.13086E-03        71.622    %
 lbfgs> steps:     28    -169.7088268        0.1733850540E-01   57.81%  49.661         0.77356E-04        71.221    %
 lbfgs> steps:     29    -169.7078525        0.2601197718E-01   58.36%  49.860         0.28119E-03        69.801    %
 lbfgs> Increasing DNEB force constant to     0.5970261483    
 lbfgs> steps:     30    -169.7073373        0.6674852537E-01   58.66%  50.033         0.18212E-03        68.959    %
 lbfgs> steps:     31    -169.7079648        0.3337650135E-01   58.48%  49.936         0.10586E-03        69.485    %
 lbfgs> steps:     32    -169.7090645        0.1504640528E-01   57.96%  49.765         0.26337E-03        70.744    %
 lbfgs> steps:     33    -169.7090786        0.1365649283E-01   58.00%  49.762         0.24189E-04        70.714    %
 lbfgs> steps:     34    -169.7088031        0.1368811118E-01   58.28%  49.819         0.12740E-03        70.178    %
 lbfgs> Increasing DNEB force constant to     0.6149369327    
 lbfgs> steps:     35    -169.7080032        0.2941052649E-01   58.84%  49.983         0.25454E-03        68.963    %
 lbfgs> steps:     36    -169.7078017        0.1725152080E-01   59.04%  50.027         0.83895E-04        68.598    %
 lbfgs> steps:     37    -169.7078652        0.1595817448E-01   58.97%  49.993         0.60824E-04        68.736    %
 lbfgs> steps:     38    -169.7082681        0.2012148397E-01   58.59%  49.908         0.15355E-03        69.347    %
 lbfgs> steps:     39    -169.7083917        0.2347629308E-01   58.57%  49.892         0.43625E-04        69.386    %
 lbfgs> Increasing DNEB force constant to     0.6333850407    
 lbfgs> steps:     40    -169.7082943        0.1758010461E-01   58.76%  49.927         0.91082E-04        69.052    %
 lbfgs> steps:     41    -169.7078721        0.2066190744E-01   59.08%  50.038         0.15653E-03        68.322    %
 lbfgs> steps:     42    -169.7078543        0.1343811943E-01   59.11%  50.037         0.21104E-04        68.287    %
 lbfgs> steps:     43    -169.7078882        0.1197731642E-01   59.07%  50.014         0.36522E-04        68.393    %
 lbfgs> steps:     44    -169.7080326        0.1312718103E-01   58.86%  49.971         0.89657E-04        68.698    %
 lbfgs> Increasing DNEB force constant to     0.6523865919    
 lbfgs> steps:     45    -169.7079946        0.1040913545E-01   58.93%  49.982         0.32901E-04        68.584    %
 lbfgs> steps:     46    -169.7079005        0.8529812544E-02   59.06%  50.013         0.59920E-04        68.357    %
 lbfgs> steps:     47    -169.7078017        0.1505900879E-01   59.10%  50.036         0.34868E-04        68.207    %
 lbfgs> steps:     48    -169.7078157        0.7700357372E-02   59.09%  50.032         0.82747E-05        68.223    %
 lbfgs> steps:     49    -169.7077285        0.1046653740E-01   59.12%  50.054         0.31989E-04        68.098    %
 lbfgs> Increasing DNEB force constant to     0.6719581897    
 lbfgs> steps:     50    -169.7076567        0.1038108340E-01   59.13%  50.067         0.23430E-04        68.013    %
 lbfgs> steps:     51    -169.7068896        0.1883352842E-01   59.24%  50.226         0.22721E-03        67.197    %
 lbfgs> steps:     52    -169.7066369        0.2756520867E-01   59.30%  50.286         0.79944E-04        66.919    %
 lbfgs> steps:     53    -169.7069200        0.1341182945E-01   59.27%  50.224         0.71807E-04        67.182    %
 lbfgs> steps:     54    -169.7070065        0.8436480580E-02   59.26%  50.203         0.30529E-04        67.271    %
 lbfgs> Increasing DNEB force constant to     0.6921169354    
 lbfgs> steps:     55    -169.7069294        0.1085308514E-01   59.28%  50.222         0.36502E-04        67.190    %
 lbfgs> steps:     56    -169.7066997        0.1494013926E-01   59.31%  50.283         0.85940E-04        66.935    %
 lbfgs> steps:     57    -169.7066057        0.1885923242E-01   59.28%  50.312         0.81424E-04        66.788    %
 lbfgs> steps:     58    -169.7065380        0.2484322697E-01   59.23%  50.339         0.88991E-04        66.607    %
 lbfgs> steps:     59    -169.7066731        0.2405070816E-01   59.13%  50.327         0.91802E-04        66.538    %
 lbfgs> Increasing DNEB force constant to     0.7128804434    
 lbfgs> steps:     60    -169.7069680        0.3824308562E-01   59.00%  50.290         0.13384E-03        66.529    %
 lbfgs> steps:     61    -169.7073821        0.4575702382E-01   58.90%  50.262         0.13501E-03        66.563    %
 lbfgs> steps:     62    -169.7076762        0.3255310213E-01   59.00%  50.240         0.11409E-03        66.647    %
 lbfgs> steps:     63    -169.7071607        0.5523775204E-01   58.97%  50.459         0.29420E-03        66.360    %
 lbfgs> steps:     64    -169.7074990        0.6395343723E-01   59.17%  50.344         0.11710E-03        66.503    %
 lbfgs> Increasing DNEB force constant to     0.7342668567    
 lbfgs> steps:     65    -169.7079058        0.2603238844E-01   59.28%  50.218         0.15446E-03        66.659    %
 lbfgs> steps:     66    -169.7079351        0.2207009494E-01   59.25%  50.189         0.61230E-04        66.676    %
 lbfgs> steps:     67    -169.7079535        0.9930587287E-02   59.28%  50.189         0.34280E-04        66.685    %
 lbfgs> steps:     68    -169.7079384        0.8298872708E-02   59.29%  50.200         0.27342E-04        66.676    %
 lbfgs> steps:     69    -169.7079345        0.6060612951E-02   59.29%  50.196         0.86896E-05        66.675    %
 lbfgs> Increasing DNEB force constant to     0.7562948624    
 lbfgs> steps:     70    -169.7079055        0.7610879508E-02   59.30%  50.197         0.16910E-04        66.671    %
 lbfgs> steps:     71    -169.7078676        0.7297283460E-02   59.31%  50.198         0.13820E-04        66.654    %
 lbfgs> steps:     72    -169.7076580        0.9726573323E-02   59.31%  50.212         0.66047E-04        66.544    %
 lbfgs> steps:     73    -169.7074649        0.1399704479E-01   59.31%  50.235         0.56752E-04        66.437    %
 lbfgs> steps:     74    -169.7074578        0.1208540375E-01   59.33%  50.232         0.14147E-04        66.433    %
 lbfgs> Increasing DNEB force constant to     0.7789837083    
 lbfgs> steps:     75    -169.7074444        0.1832117886E-01   59.32%  50.254         0.82168E-04        66.373    %
 lbfgs> steps:     76    -169.7074966        0.1782271203E-01   59.33%  50.238         0.25377E-04        66.382    %
 lbfgs> steps:     77    -169.7075443        0.1275931531E-01   59.34%  50.213         0.27134E-04        66.422    %
 lbfgs> steps:     78    -169.7075421        0.1117144259E-01   59.34%  50.194         0.34740E-04        66.428    %
 lbfgs> steps:     79    -169.7075321        0.6825785241E-02   59.34%  50.194         0.14500E-04        66.416    %
 lbfgs> Increasing DNEB force constant to     0.8023532195    
 lbfgs> steps:     80    -169.7075184        0.5625821924E-02   59.34%  50.196         0.80019E-05        66.407    %
 lbfgs> steps:     81    -169.7074545        0.8077614344E-02   59.35%  50.206         0.25529E-04        66.371    %
 lbfgs> steps:     82    -169.7073715        0.9640284138E-02   59.35%  50.207         0.27159E-04        66.319    %
 lbfgs> steps:     83    -169.7071915        0.1292714830E-01   59.30%  50.211         0.52627E-04        66.188    %
 lbfgs> steps:     84    -169.7071039        0.1140058053E-01   59.28%  50.209         0.30249E-04        66.114    %
 lbfgs> Increasing DNEB force constant to     0.8264238161    
 lbfgs> steps:     85    -169.7070344        0.1484029015E-01   59.27%  50.204         0.39116E-04        66.061    %
 lbfgs> steps:     86    -169.7070636        0.2037010898E-01   59.24%  50.207         0.75200E-04        66.042    %
 lbfgs> steps:     87    -169.7071774        0.2373847378E-01   59.21%  50.206         0.62957E-04        66.053    %
 lbfgs> steps:     88    -169.7072767        0.1623772450E-01   59.24%  50.180         0.39060E-04        66.102    %
 lbfgs> steps:     89    -169.7072709        0.1746269398E-01   59.28%  50.154         0.89892E-04        66.118    %
 lbfgs> Increasing DNEB force constant to     0.8512165306    
 lbfgs> steps:     90    -169.7072230        0.1346132061E-01   59.29%  50.146         0.30947E-04        66.095    %
 lbfgs> steps:     91    -169.7071170        0.1455275869E-01   59.28%  50.146         0.60962E-04        66.036    %
 lbfgs> steps:     92    -169.7071612        0.8950512371E-02   59.29%  50.137         0.20056E-04        66.053    %
 lbfgs> steps:     93    -169.7071864        0.1044665421E-01   59.29%  50.133         0.29992E-04        66.067    %
 lbfgs> steps:     94    -169.7071642        0.5488370172E-02   59.29%  50.131         0.11282E-04        66.055    %
 lbfgs> Increasing DNEB force constant to     0.8767530265    
 lbfgs> steps:     95    -169.7071196        0.6753301386E-02   59.30%  50.136         0.12688E-04        66.040    %
 lbfgs> steps:     96    -169.7071077        0.5686567155E-02   59.30%  50.137         0.46193E-05        66.036    %
 lbfgs> steps:     97    -169.7068561        0.1324226350E-01   59.33%  50.169         0.55544E-04        65.939    %
 lbfgs> steps:     98    -169.7068204        0.1012091229E-01   59.33%  50.156         0.15593E-04        65.919    %
 lbfgs> steps:     99    -169.7066478        0.9178270462E-02   59.30%  50.129         0.35582E-04        65.817    %
 lbfgs> Increasing DNEB force constant to     0.9030556173    
 lbfgs> steps:    100    -169.7064867        0.7127819645E-02   59.30%  50.130         0.26928E-04        65.738    %
 rwg> NEB coordinates were saved to xyz file "neb.100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.100"
 lbfgs> steps:    101    -169.7060117        0.1449476824E-01   59.29%  50.137         0.76176E-04        67.593    %
 lbfgs> steps:    102    -169.7054705        0.1874279376E-01   59.24%  50.134         0.82115E-04        67.270    %
 lbfgs> steps:    103    -169.7053017        0.1945456025E-01   59.23%  50.133         0.25518E-04        67.166    %
 lbfgs> steps:    104    -169.7049432        0.2040629104E-01   59.19%  50.130         0.54228E-04        66.943    %
 lbfgs> Increasing DNEB force constant to     0.9301472859    
 lbfgs> steps:    105    -169.7043604        0.2022796863E-01   59.14%  50.128         0.88735E-04        66.586    %
 lbfgs> steps:    106    -169.7037425        0.1885460055E-01   59.08%  50.129         0.94467E-04        66.206    %
 lbfgs> steps:    107    -169.7031245        0.1749698162E-01   59.03%  50.133         0.94251E-04        65.828    %
 lbfgs> steps:    108    -169.7026062        0.1585222532E-01   59.01%  50.138         0.79418E-04        65.511    %
 lbfgs> steps:    109    -169.7018760        0.1463081907E-01   58.98%  50.149         0.11126E-03        65.074    %
 lbfgs> Increasing DNEB force constant to     0.9580517044    
 lbfgs> steps:    110    -169.7017707        0.1461974733E-01   58.97%  50.151         0.16047E-04        65.012    %
 lbfgs> steps:    111    -169.7012665        0.1512651981E-01   58.98%  50.157         0.78935E-04        64.710    %
 lbfgs> steps:    112    -169.7010615        0.1482217289E-01   58.98%  50.161         0.31573E-04        64.593    %
 lbfgs> steps:    113    -169.7004412        0.1533483676E-01   59.01%  50.176         0.95448E-04        64.244    %
 lbfgs> steps:    114    -169.7001087        0.1388380665E-01   59.03%  50.179         0.52846E-04        64.051    %
 lbfgs> Increasing DNEB force constant to     0.9867932556    
 lbfgs> steps:    115    -169.6995367        0.1315275273E-01   59.07%  50.191         0.89833E-04        63.724    %
 lbfgs> steps:    116    -169.6991558        0.1191733252E-01   59.10%  50.197         0.60777E-04        63.503    %
 lbfgs> steps:    117    -169.6990543        0.1190953694E-01   59.11%  50.199         0.16005E-04        63.445    %
 lbfgs> steps:    118    -169.6983599        0.1274959565E-01   59.18%  50.217         0.10948E-03        63.049    %
 lbfgs> steps:    119    -169.6977610        0.1351845984E-01   59.26%  50.236         0.94980E-04        62.711    %
 lbfgs> Increasing DNEB force constant to      1.016397053    
 lbfgs> steps:    120    -169.6975443        0.1260520730E-01   59.30%  50.242         0.34843E-04        62.584    %
 lbfgs> steps:    121    -169.6974439        0.1253139633E-01   59.32%  50.246         0.16081E-04        62.526    %
 lbfgs> steps:    122    -169.6973433        0.1240785415E-01   59.33%  50.249         0.16089E-04        62.468    %
 lbfgs> steps:    123    -169.6968927        0.1180583384E-01   59.43%  50.266         0.72934E-04        62.208    %
 lbfgs> steps:    124    -169.6963048        0.1287522608E-01   59.55%  50.294         0.95270E-04        61.885    %
 lbfgs> Increasing DNEB force constant to      1.046888965    
 lbfgs> steps:    125    -169.6959666        0.1240021640E-01   59.62%  50.312         0.55292E-04        61.703    %
 lbfgs> steps:    126    -169.6952070        0.1208796071E-01   59.81%  50.362         0.12477E-03        61.337    %
 lbfgs> steps:    127    -169.6944175        0.1270331816E-01   60.04%  50.425         0.13019E-03        60.968    %
 lbfgs> steps:    128    -169.6940481        0.1315829530E-01   60.16%  50.455         0.61953E-04        60.793    %
 lbfgs> steps:    129    -169.6938407        0.1311796758E-01   60.22%  50.473         0.34892E-04        60.699    %
 lbfgs> Increasing DNEB force constant to      1.078295634    
 lbfgs> steps:    130    -169.6929932        0.1525109526E-01   60.50%  50.556         0.14412E-03        60.391    %
 lbfgs> steps:    131    -169.6926552        0.1390400997E-01   60.61%  50.589         0.59686E-04        60.310    %
 lbfgs> steps:    132    -169.6918997        0.1390309711E-01   60.88%  50.671         0.13284E-03        60.140    %
 lbfgs> steps:    133    -169.6914307        0.1419304497E-01   61.05%  50.723         0.83666E-04        60.030    %
 lbfgs> steps:    134    -169.6908203        0.1470935321E-01   61.31%  50.796         0.10984E-03        59.930    %
 lbfgs> Increasing DNEB force constant to      1.110644503    
 lbfgs> steps:    135    -169.6903654        0.1558529403E-01   61.50%  50.850         0.83453E-04        59.863    %
 lbfgs> steps:    136    -169.6901378        0.1540472993E-01   61.59%  50.876         0.42954E-04        59.821    %
 lbfgs> steps:    137    -169.6894987        0.1562531715E-01   61.87%  50.953         0.12125E-03        59.756    %
 lbfgs> steps:    138    -169.6888740        0.1703313787E-01   62.13%  51.035         0.11946E-03        59.697    %
 lbfgs> steps:    139    -169.6885882        0.1654346129E-01   62.25%  51.071         0.56997E-04        59.677    %
 lbfgs> Increasing DNEB force constant to      1.143963838    
 lbfgs> steps:    140    -169.6880753        0.1670891554E-01   62.47%  51.140         0.10330E-03        59.692    %
 lbfgs> steps:    141    -169.6875286        0.1746567724E-01   62.71%  51.218         0.11167E-03        59.732    %
 lbfgs> steps:    142    -169.6870032        0.1830913233E-01   62.96%  51.295         0.10969E-03        59.789    %
 lbfgs> steps:    143    -169.6865138        0.1891572894E-01   63.20%  51.371         0.10370E-03        59.846    %
 lbfgs> steps:    144    -169.6860199        0.2009313088E-01   63.44%  51.452         0.10695E-03        59.912    %
 lbfgs> Increasing DNEB force constant to      1.178282753    
 lbfgs> steps:    145    -169.6855948        0.2076025654E-01   63.65%  51.525         0.94906E-04        59.969    %
 lbfgs> steps:    146    -169.6851379        0.2176290298E-01   63.87%  51.609         0.10440E-03        60.023    %
 lbfgs> steps:    147    -169.6846931        0.2271664831E-01   64.08%  51.696         0.10363E-03        60.055    %
 lbfgs> steps:    148    -169.6842663        0.2378354714E-01   64.28%  51.787         0.10267E-03        60.061    %
 lbfgs> steps:    149    -169.6838563        0.2449186308E-01   64.47%  51.879         0.10180E-03        60.067    %
 lbfgs> Increasing DNEB force constant to      1.213631236    
 lbfgs> steps:    150    -169.6834613        0.2544420070E-01   64.66%  51.972         0.10110E-03        60.091    %
 lbfgs> steps:    151    -169.6830892        0.2629316127E-01   64.84%  52.064         0.10020E-03        60.138    %
 lbfgs> steps:    152    -169.6827292        0.2710331338E-01   65.04%  52.158         0.99652E-04        60.181    %
 lbfgs> steps:    153    -169.6823969        0.2840484900E-01   65.24%  52.248         0.98773E-04        60.218    %
 lbfgs> steps:    154    -169.6820849        0.2900865671E-01   65.43%  52.337         0.98089E-04        60.247    %
 lbfgs> Increasing DNEB force constant to      1.250040173    
 lbfgs> steps:    155    -169.6818053        0.3057440778E-01   65.63%  52.423         0.97361E-04        60.273    %
 lbfgs> steps:    156    -169.6815478        0.3079099038E-01   65.82%  52.507         0.96804E-04        60.311    %
 lbfgs> steps:    157    -169.6813082        0.3161001774E-01   66.01%  52.592         0.96394E-04        60.360    %
 lbfgs> steps:    158    -169.6811057        0.3215998899E-01   66.18%  52.673         0.95709E-04        60.402    %
 lbfgs> steps:    159    -169.6809213        0.3242984128E-01   66.35%  52.754         0.95307E-04        60.497    %
 lbfgs> Increasing DNEB force constant to      1.287541378    
 lbfgs> steps:    160    -169.6807549        0.3318124459E-01   66.52%  52.838         0.95055E-04        60.616    %
 lbfgs> steps:    161    -169.6806260        0.3373366869E-01   66.67%  52.918         0.94479E-04        60.718    %
 lbfgs> steps:    162    -169.6805025        0.3445508832E-01   66.82%  53.001         0.94278E-04        60.832    %
 lbfgs> steps:    163    -169.6804271        0.3554691413E-01   66.98%  53.084         0.93547E-04        60.922    %
 lbfgs> steps:    164    -169.6803739        0.3601867631E-01   67.14%  53.166         0.93154E-04        60.987    %
 lbfgs> Increasing DNEB force constant to      1.326167619    
 lbfgs> steps:    165    -169.6795361        0.5351969189E-01   68.39%  54.228         0.92847E-03        61.313    %
 lbfgs> steps:    166    -169.6794966        0.5202875141E-01   68.50%  54.351         0.92421E-04        61.353    %
 lbfgs> steps:    167    -169.6786304        0.6080447522E-01   69.53%  55.720         0.92077E-03        61.875    %
 lbfgs> steps:    168    -169.6786367        0.6000323049E-01   69.62%  55.850         0.90431E-04        61.931    %
 lbfgs> steps:    169    -169.6783191        0.7791475251E-01   70.50%  57.199         0.90216E-03        62.783    %
 lbfgs> Increasing DNEB force constant to      1.365952648    
 lbfgs> steps:    170    -169.6774911        0.1736884510       71.34%  58.245         0.90573E-03        63.883    %
 lbfgs> steps:    171    -169.6822789        0.1167084857       70.91%  57.329         0.38629E-03        62.897    %
 lbfgs> steps:    172    -169.6871450        0.8343205413E-01   69.63%  55.851         0.74052E-03        60.954    %
 lbfgs> steps:    173    -169.6869851        0.1862487725       69.43%  55.920         0.40968E-03        60.625    %
 lbfgs> steps:    174    -169.6896290        0.6844950309E-01   69.15%  55.524         0.23932E-03        60.320    %
 lbfgs> Increasing DNEB force constant to      1.406931227    
 lbfgs> steps:    175    -169.6903139        0.4169246170E-01   69.18%  55.474         0.69177E-04        60.323    %
 lbfgs> steps:    176    -169.6911316        0.5917357001E-01   69.24%  55.458         0.21752E-03        60.293    %
 lbfgs> steps:    177    -169.6917795        0.6348775510E-01   69.26%  55.444         0.21609E-03        60.191    %
 lbfgs> steps:    178    -169.6920973        0.1094499591       69.02%  55.545         0.50301E-03        59.763    %
 lbfgs> steps:    179    -169.6932292        0.5251328495E-01   68.95%  55.534         0.13325E-03        59.687    %
 lbfgs> Increasing DNEB force constant to      1.449139164    
 lbfgs> steps:    180    -169.6939196        0.5433821731E-01   68.91%  55.472         0.12750E-03        59.615    %
 lbfgs> steps:    181    -169.6947240        0.6349411182E-01   68.72%  55.445         0.22722E-03        59.432    %
 lbfgs> steps:    182    -169.6957261        0.1227636945       68.18%  55.572         0.53895E-03        59.188    %
 lbfgs> steps:    183    -169.6973557        0.6449986211E-01   68.03%  55.630         0.19165E-03        59.144    %
 lbfgs> steps:    184    -169.6989233        0.6375340021E-01   67.91%  55.644         0.22735E-03        59.129    %
 lbfgs> Increasing DNEB force constant to      1.492613339    
 lbfgs> steps:    185    -169.7006990        0.8004968740E-01   67.62%  55.788         0.38049E-03        59.127    %
 lbfgs> steps:    186    -169.7034765        0.1642171587       66.81%  56.320         0.87956E-03        59.430    %
 lbfgs> steps:    187    -169.7067865        0.9645314745E-01   66.54%  56.478         0.30943E-03        59.606    %
 lbfgs> steps:    188    -169.7096874        0.8889194713E-01   66.53%  56.292         0.25611E-03        59.429    %
 lbfgs> steps:    189    -169.7130362        0.1013192971       66.34%  56.266         0.41798E-03        59.350    %
 lbfgs> Increasing DNEB force constant to      1.537391739    
 lbfgs> steps:    190    -169.7166686        0.2310350609       65.99%  56.644         0.91361E-03        59.621    %
 lbfgs> steps:    191    -169.7214840        0.1266187899       65.92%  56.773         0.24981E-03        59.771    %
 lbfgs> steps:    192    -169.7244603        0.1065624344       66.10%  56.624         0.23123E-03        59.873    %
 lbfgs> steps:    193    -169.7277214        0.8948810342E-01   66.05%  56.762         0.33174E-03        60.008    %
 lbfgs> steps:    194    -169.7344639        0.1097698901       65.76%  57.260         0.87627E-03        60.567    %
 lbfgs> Increasing DNEB force constant to      1.583513491    
 lbfgs> steps:    195    -169.7372859        0.1804639794       65.65%  57.862         0.87220E-03        61.258    %
 lbfgs> steps:    196    -169.7403692        0.8219542511E-01   65.85%  57.425         0.27390E-03        61.063    %
 lbfgs> steps:    197    -169.7420850        0.6494591569E-01   66.13%  57.102         0.22242E-03        61.040    %
 lbfgs> steps:    198    -169.7437380        0.7833805851E-01   66.35%  56.912         0.28921E-03        61.126    %
 lbfgs> steps:    199    -169.7455547        0.1151676580       66.39%  56.895         0.50429E-03        61.005    %
 lbfgs> Increasing DNEB force constant to      1.631018896    
 lbfgs> steps:    200    -169.7475368        0.6480072972E-01   66.43%  56.930         0.18620E-03        61.060    %
 rwg> NEB coordinates were saved to xyz file "neb.200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.200"
 lbfgs> steps:    201    -169.7494677        0.7204019284E-01   66.56%  56.948         0.23481E-03        72.581    %
 lbfgs> steps:    202    -169.7514440        0.8806310045E-01   66.43%  57.082         0.39169E-03        72.406    %
 lbfgs> steps:    203    -169.7541275        0.1405212943       65.97%  57.567         0.76349E-03        71.854    %
 lbfgs> steps:    204    -169.7572089        0.9281593188E-01   65.78%  57.753         0.36250E-03        71.556    %
 lbfgs> Increasing DNEB force constant to      1.679949463    
 lbfgs> steps:    205    -169.7600492        0.8681308568E-01   65.65%  57.735         0.38988E-03        71.153    %
 lbfgs> steps:    206    -169.7621761        0.9634124399E-01   65.50%  57.761         0.38412E-03        70.666    %
 lbfgs> steps:    207    -169.7656385        0.1006210698       65.20%  57.854         0.73475E-03        69.542    %
 lbfgs> steps:    208    -169.7680558        0.1550665925       64.86%  57.755         0.66347E-03        68.054    %
 lbfgs> steps:    209    -169.7714185        0.1018427481       64.80%  57.486         0.31314E-03        67.425    %
 lbfgs> Increasing DNEB force constant to      1.730347947    
 lbfgs> steps:    210    -169.7740988        0.9207769832E-01   64.78%  57.029         0.41117E-03        66.964    %
 lbfgs> steps:    211    -169.7762450        0.1215541102       64.57%  56.786         0.44884E-03        66.098    %
 lbfgs> steps:    212    -169.7788745        0.7629924894E-01   64.35%  56.667         0.37101E-03        65.403    %
 lbfgs> steps:    213    -169.7810997        0.8102349549E-01   64.32%  56.540         0.33186E-03        64.982    %
 lbfgs> steps:    214    -169.7828832        0.8279913935E-01   64.32%  56.417         0.33088E-03        64.553    %
 lbfgs> Increasing DNEB force constant to      1.782258385    
 lbfgs> steps:    215    -169.7845535        0.6680521218E-01   64.38%  56.289         0.20918E-03        64.384    %
 lbfgs> steps:    216    -169.7871189        0.8875183222E-01   64.39%  56.123         0.50835E-03        63.758    %
 lbfgs> steps:    217    -169.7886549        0.9540645250E-01   64.35%  56.040         0.31584E-03        63.304    %
 lbfgs> steps:    218    -169.7896868        0.6287689270E-01   64.41%  55.929         0.88872E-04        63.319    %
 lbfgs> steps:    219    -169.7909078        0.5289131328E-01   64.50%  55.684         0.23998E-03        63.234    %
 lbfgs> Increasing DNEB force constant to      1.835726137    
 lbfgs> steps:    220    -169.7918359        0.6456318889E-01   64.50%  55.549         0.21131E-03        62.954    %
 lbfgs> steps:    221    -169.7932498        0.5709332662E-01   64.46%  55.411         0.29566E-03        62.476    %
 lbfgs> steps:    222    -169.7950027        0.1210080632       64.19%  55.316         0.75971E-03        60.831    %
 lbfgs> steps:    223    -169.7966777        0.5781478945E-01   64.24%  55.215         0.13229E-03        60.667    %
 lbfgs> steps:    224    -169.7972636        0.5388350118E-01   64.41%  55.041         0.12912E-03        60.805    %
 lbfgs> Increasing DNEB force constant to      1.890797921    
 lbfgs> steps:    225    -169.7981577        0.6462088921E-01   64.65%  54.746         0.26276E-03        60.704    %
 lbfgs> steps:    226    -169.7991207        0.1090941975       64.77%  54.489         0.43049E-03        60.150    %
 lbfgs> steps:    227    -169.8003981        0.5603086118E-01   64.76%  54.447         0.14490E-03        59.948    %
 lbfgs> steps:    228    -169.8018630        0.4769896672E-01   64.61%  54.449         0.31652E-03        59.719    %
 lbfgs> steps:    229    -169.8027428        0.4609683510E-01   64.67%  54.430         0.20808E-03        59.675    %
 lbfgs> Increasing DNEB force constant to      1.947521858    
 lbfgs> steps:    230    -169.8041597        0.4827203850E-01   64.75%  54.408         0.39224E-03        59.607    %
 lbfgs> steps:    231    -169.8048439        0.4224227047E-01   64.79%  54.315         0.15218E-03        59.584    %
 lbfgs> steps:    232    -169.8053267        0.4283577700E-01   64.82%  54.165         0.15009E-03        59.561    %
 lbfgs> steps:    233    -169.8058168        0.5188420857E-01   64.78%  53.926         0.25841E-03        59.412    %
 lbfgs> steps:    234    -169.8064416        0.4944399091E-01   64.59%  53.794         0.23919E-03        59.132    %
 lbfgs> Increasing DNEB force constant to      2.005947514    
 lbfgs> steps:    235    -169.8068246        0.3255468327E-01   64.55%  53.731         0.84244E-04        59.064    %
 lbfgs> steps:    236    -169.8071558        0.2979994445E-01   64.51%  53.639         0.12836E-03        58.981    %
 lbfgs> steps:    237    -169.8073749        0.3237298984E-01   64.50%  53.575         0.95435E-04        58.932    %
 lbfgs> steps:    238    -169.8076681        0.2944306974E-01   64.49%  53.501         0.12247E-03        58.892    %
 lbfgs> steps:    239    -169.8079671        0.4542530777E-01   64.48%  53.412         0.22149E-03        58.816    %
 lbfgs> Increasing DNEB force constant to      2.066125940    
 lbfgs> steps:    240    -169.8082317        0.2760905438E-01   64.50%  53.372         0.53340E-04        58.818    %
 lbfgs> steps:    241    -169.8084067        0.3009146535E-01   64.56%  53.319         0.76952E-04        58.834    %
 lbfgs> steps:    242    -169.8085637        0.3293525278E-01   64.62%  53.254         0.99460E-04        58.829    %
 lbfgs> steps:    243    -169.8087812        0.2995006792E-01   64.65%  53.155         0.15205E-03        58.815    %
 lbfgs> steps:    244    -169.8089957        0.2921710254E-01   64.68%  53.079         0.12374E-03        58.821    %
 lbfgs> Increasing DNEB force constant to      2.128109718    
 lbfgs> steps:    245    -169.8092432        0.2837229013E-01   64.68%  53.004         0.15198E-03        58.791    %
 lbfgs> steps:    246    -169.8095629        0.3685154708E-01   64.64%  52.949         0.23987E-03        58.676    %
 lbfgs> steps:    247    -169.8098461        0.3763908628E-01   64.57%  52.919         0.19414E-03        58.543    %
 lbfgs> steps:    248    -169.8100480        0.3219585756E-01   64.59%  52.867         0.88209E-04        58.548    %
 lbfgs> steps:    249    -169.8101722        0.3383720295E-01   64.62%  52.801         0.14851E-03        58.554    %
 lbfgs> Increasing DNEB force constant to      2.191953009    
 lbfgs> steps:    250    -169.8103014        0.3034977105E-01   64.64%  52.762         0.72580E-04        58.560    %
 lbfgs> steps:    251    -169.8104202        0.2595603550E-01   64.68%  52.723         0.49371E-04        58.588    %
 lbfgs> steps:    252    -169.8104474        0.3674573419E-01   64.74%  52.639         0.14278E-03        58.630    %
 lbfgs> steps:    253    -169.8105530        0.2539322859E-01   64.75%  52.607         0.53552E-04        58.635    %
 lbfgs> steps:    254    -169.8106052        0.2044915259E-01   64.76%  52.589         0.23603E-04        58.644    %
 lbfgs> Increasing DNEB force constant to      2.257711600    
 lbfgs> steps:    255    -169.8106426        0.2369920217E-01   64.77%  52.547         0.96652E-04        58.648    %
 lbfgs> steps:    256    -169.8106592        0.2529565903E-01   64.74%  52.518         0.80456E-04        58.598    %
 lbfgs> steps:    257    -169.8106840        0.2554451691E-01   64.68%  52.488         0.10321E-03        58.510    %
 lbfgs> steps:    258    -169.8106484        0.4230290643E-01   64.50%  52.445         0.27841E-03        58.253    %
 lbfgs> steps:    259    -169.8108031        0.2800021456E-01   64.45%  52.413         0.92747E-04        58.183    %
 lbfgs> Increasing DNEB force constant to      2.325442948    
 lbfgs> steps:    260    -169.8109048        0.2815320208E-01   64.50%  52.363         0.49541E-04        58.216    %
 lbfgs> steps:    261    -169.8109868        0.3606653831E-01   64.55%  52.229         0.17203E-03        58.200    %
 lbfgs> steps:    262    -169.8110765        0.3554222005E-01   64.52%  52.129         0.14130E-03        58.124    %
 lbfgs> steps:    263    -169.8112064        0.2885522405E-01   64.52%  52.080         0.53930E-04        58.124    %
 lbfgs> steps:    264    -169.8113829        0.3170126165E-01   64.52%  51.940         0.18947E-03        58.081    %
 lbfgs> Increasing DNEB force constant to      2.395206236    
 lbfgs> steps:    265    -169.8114968        0.3505825230E-01   64.48%  51.849         0.15725E-03        57.990    %
 lbfgs> steps:    266    -169.8117000        0.3218470106E-01   64.41%  51.781         0.15636E-03        57.857    %
 lbfgs> steps:    267    -169.8120870        0.4670608357E-01   64.22%  51.695         0.37550E-03        57.489    %
 lbfgs> steps:    268    -169.8125062        0.3893773126E-01   64.16%  51.661         0.19120E-03        57.296    %
 lbfgs> steps:    269    -169.8128379        0.4108682575E-01   64.18%  51.619         0.11830E-03        57.262    %
 lbfgs> Increasing DNEB force constant to      2.467062423    
 lbfgs> steps:    270    -169.8133051        0.5258321207E-01   64.24%  51.559         0.22588E-03        57.238    %
 lbfgs> steps:    271    -169.8137343        0.5807864950E-01   64.27%  51.531         0.21934E-03        57.216    %
 lbfgs> steps:    272    -169.8141390        0.3600599443E-01   64.31%  51.490         0.84490E-04        57.250    %
 lbfgs> steps:    273    -169.8143064        0.3485960276E-01   64.39%  51.418         0.15266E-03        57.320    %
 lbfgs> steps:    274    -169.8143729        0.3246298163E-01   64.43%  51.377         0.61407E-04        57.359    %
 lbfgs> Increasing DNEB force constant to      2.541074296    
 lbfgs> steps:    275    -169.8144440        0.2765429246E-01   64.47%  51.346         0.60890E-04        57.392    %
 lbfgs> steps:    276    -169.8144549        0.2545598535E-01   64.50%  51.315         0.99927E-04        57.413    %
 lbfgs> steps:    277    -169.8144558        0.2526732086E-01   64.52%  51.298         0.51353E-04        57.426    %
 lbfgs> steps:    278    -169.8144899        0.1940620309E-01   64.54%  51.287         0.16286E-04        57.438    %
 lbfgs> steps:    279    -169.8144474        0.2951841391E-01   64.59%  51.276         0.87842E-04        57.469    %
 lbfgs> Increasing DNEB force constant to      2.617306525    
 lbfgs> steps:    280    -169.8144849        0.1978428496E-01   64.59%  51.260         0.16417E-04        57.472    %
 lbfgs> steps:    281    -169.8144661        0.2474190822E-01   64.62%  51.233         0.49555E-04        57.486    %
 lbfgs> steps:    282    -169.8144504        0.2383419761E-01   64.63%  51.214         0.42739E-04        57.485    %
 lbfgs> steps:    283    -169.8140837        0.4468003489E-01   64.45%  51.242         0.40711E-03        57.121    %
 lbfgs> steps:    284    -169.8141898        0.3993319143E-01   64.46%  51.234         0.65327E-04        57.100    %
 lbfgs> Increasing DNEB force constant to      2.695825720    
 lbfgs> steps:    285    -169.8143580        0.2308639801E-01   64.54%  51.189         0.83981E-04        57.214    %
 lbfgs> steps:    286    -169.8144634        0.2393363619E-01   64.60%  51.177         0.52685E-04        57.261    %
 lbfgs> steps:    287    -169.8145613        0.2416430928E-01   64.65%  51.170         0.76576E-04        57.264    %
 lbfgs> steps:    288    -169.8146787        0.3149486792E-01   64.65%  51.200         0.16519E-03        57.191    %
 lbfgs> steps:    289    -169.8148310        0.2903027735E-01   64.61%  51.221         0.16171E-03        57.078    %
 lbfgs> Increasing DNEB force constant to      2.776700492    
 lbfgs> steps:    290    -169.8149898        0.3319443005E-01   64.49%  51.281         0.20032E-03        56.863    %
 lbfgs> steps:    291    -169.8152794        0.4423004861E-01   64.36%  51.310         0.25313E-03        56.584    %
 lbfgs> steps:    292    -169.8156728        0.3051545610E-01   64.18%  51.341         0.25505E-03        56.376    %
 lbfgs> steps:    293    -169.8160323        0.4190744549E-01   64.09%  51.426         0.32947E-03        56.133    %
 lbfgs> steps:    294    -169.8164393        0.4045714553E-01   63.96%  51.497         0.27032E-03        55.903    %
 lbfgs> Increasing DNEB force constant to      2.860001507    
 lbfgs> steps:    295    -169.8169840        0.3982364140E-01   63.85%  51.460         0.22897E-03        55.764    %
 lbfgs> steps:    296    -169.8171751        0.6896586399E-01   63.76%  51.382         0.24322E-03        55.643    %
 lbfgs> steps:    297    -169.8175604        0.3398999493E-01   63.83%  51.318         0.56944E-04        55.720    %
 lbfgs> steps:    298    -169.8177836        0.3429101396E-01   63.90%  51.258         0.68214E-04        55.786    %
 lbfgs> steps:    299    -169.8179857        0.3270495759E-01   63.94%  51.183         0.75214E-04        55.801    %
 lbfgs> Increasing DNEB force constant to      2.945801552    
 lbfgs> steps:    300    -169.8182321        0.5344800252E-01   63.85%  51.097         0.22195E-03        55.700    %
 rwg> NEB coordinates were saved to xyz file "neb.300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.300"
 lbfgs> steps:    301    -169.8185218        0.4654135712E-01   63.88%  51.077         0.50585E-04        71.322    %
 lbfgs> steps:    302    -169.8185684        0.5283973285E-01   63.89%  51.049         0.47713E-04        71.253    %
 lbfgs> steps:    303    -169.8185511        0.6209516454E-01   63.87%  50.990         0.11878E-03        70.969    %
 lbfgs> steps:    304    -169.8181222        0.8931728209E-01   63.56%  50.942         0.28950E-03        69.797    %
 lbfgs> Increasing DNEB force constant to      3.034175599    
 lbfgs> steps:    305    -169.8184009        0.7180763125E-01   63.27%  50.928         0.19555E-03        68.766    %
 lbfgs> steps:    306    -169.8188050        0.6347494378E-01   63.01%  50.881         0.34485E-03        66.974    %
 lbfgs> steps:    307    -169.8188261        0.7196989129E-01   62.75%  50.918         0.42184E-03        65.252    %
 lbfgs> steps:    308    -169.8190131        0.8420185543E-01   62.74%  50.889         0.37517E-03        63.922    %
 lbfgs> steps:    309    -169.8199203        0.5858751184E-01   62.95%  50.734         0.20688E-03        63.345    %
 lbfgs> Increasing DNEB force constant to      3.125200867    
 lbfgs> steps:    310    -169.8206572        0.6118576615E-01   63.16%  50.514         0.31343E-03        62.666    %
 lbfgs> steps:    311    -169.8211750        0.6252869744E-01   63.26%  50.403         0.18286E-03        62.354    %
 lbfgs> steps:    312    -169.8216685        0.4494801108E-01   63.35%  50.325         0.93635E-04        62.264    %
 lbfgs> steps:    313    -169.8220702        0.4635739064E-01   63.48%  50.214         0.20533E-03        62.004    %
 lbfgs> steps:    314    -169.8222861        0.4653830078E-01   63.54%  50.164         0.10813E-03        61.813    %
 lbfgs> Increasing DNEB force constant to      3.218956893    
 lbfgs> steps:    315    -169.8224716        0.3619199620E-01   63.59%  50.125         0.54045E-04        61.750    %
 lbfgs> steps:    316    -169.8226301        0.3894572599E-01   63.67%  50.066         0.17512E-03        61.432    %
 lbfgs> steps:    317    -169.8227179        0.4279715838E-01   63.70%  50.042         0.11321E-03        61.183    %
 lbfgs> steps:    318    -169.8228612        0.3519013815E-01   63.72%  50.021         0.64810E-04        61.048    %
 lbfgs> steps:    319    -169.8229262        0.4721179301E-01   63.75%  50.041         0.27715E-03        60.401    %
 lbfgs> Increasing DNEB force constant to      3.315525599    
 lbfgs> steps:    320    -169.8230766        0.3742051947E-01   63.78%  50.024         0.77278E-04        60.256    %
 lbfgs> steps:    321    -169.8231792        0.3004607303E-01   63.80%  49.998         0.31918E-04        60.263    %
 lbfgs> steps:    322    -169.8232263        0.3754053458E-01   63.89%  49.977         0.18283E-03        59.953    %
 lbfgs> steps:    323    -169.8232880        0.3453490988E-01   63.91%  49.968         0.97138E-04        59.736    %
 lbfgs> steps:    324    -169.8233647        0.3030234344E-01   63.93%  49.960         0.66181E-04        59.579    %
 lbfgs> Increasing DNEB force constant to      3.414991367    
 lbfgs> steps:    325    -169.8232999        0.4439845178E-01   64.01%  50.039         0.37668E-03        58.589    %
 lbfgs> steps:    326    -169.8234206        0.4245485406E-01   64.07%  50.006         0.86713E-04        58.461    %
 lbfgs> steps:    327    -169.8235570        0.3042433257E-01   64.10%  49.946         0.47249E-04        58.590    %
 lbfgs> steps:    328    -169.8236266        0.3094778338E-01   64.21%  49.861         0.12005E-03        58.581    %
 lbfgs> steps:    329    -169.8236516        0.2630430228E-01   64.27%  49.832         0.10441E-03        58.424    %
 lbfgs> Increasing DNEB force constant to      3.517441108    
 lbfgs> steps:    330    -169.8236645        0.2749211019E-01   64.38%  49.826         0.18217E-03        58.087    %
 lbfgs> steps:    331    -169.8236647        0.3042326825E-01   64.46%  49.849         0.22855E-03        57.583    %
 lbfgs> steps:    332    -169.8237149        0.2812496297E-01   64.51%  49.857         0.16210E-03        57.249    %
 lbfgs> steps:    333    -169.8238012        0.2737854614E-01   64.56%  49.822         0.84372E-04        57.163    %
 lbfgs> steps:    334    -169.8238036        0.3194599554E-01   64.62%  49.784         0.17931E-03        56.978    %
 lbfgs> Increasing DNEB force constant to      3.622964342    
 lbfgs> steps:    335    -169.8238621        0.3280602226E-01   64.62%  49.713         0.87519E-04        57.219    %
 lbfgs> steps:    336    -169.8239388        0.2385869309E-01   64.62%  49.667         0.77852E-04        57.426    %
 lbfgs> steps:    337    -169.8239391        0.2388406312E-01   64.60%  49.616         0.86544E-04        57.633    %
 lbfgs> steps:    338    -169.8239453        0.1735727427E-01   64.59%  49.599         0.27825E-04        57.634    %
 lbfgs> steps:    339    -169.8239220        0.2030372635E-01   64.59%  49.580         0.53073E-04        57.632    %
 lbfgs> Increasing DNEB force constant to      3.731653272    
 lbfgs> steps:    340    -169.8238914        0.1862649018E-01   64.57%  49.559         0.48916E-04        57.643    %
 lbfgs> steps:    341    -169.8237373        0.2694286620E-01   64.50%  49.537         0.15306E-03        57.628    %
 lbfgs> steps:    342    -169.8237517        0.2202132693E-01   64.50%  49.525         0.33676E-04        57.661    %
 lbfgs> steps:    343    -169.8237543        0.2208166149E-01   64.52%  49.510         0.40292E-04        57.706    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.5115907697E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    344    -169.8236896        0.2486357521E-01   64.53%  49.498         0.80948E-04        57.748    %
 lbfgs> Increasing DNEB force constant to      3.843602870    
 lbfgs> steps:    345    -169.8235687        0.3117944482E-01   64.51%  49.492         0.95666E-04        57.749    %
 lbfgs> steps:    346    -169.8236372        0.2097622776E-01   64.52%  49.468         0.25294E-04        57.756    %
 lbfgs> steps:    347    -169.8235936        0.2627817047E-01   64.52%  49.433         0.51588E-04        57.754    %
 lbfgs> steps:    348    -169.8235742        0.2053753881E-01   64.51%  49.414         0.24991E-04        57.740    %
 lbfgs> steps:    349    -169.8234246        0.2868660717E-01   64.46%  49.373         0.84038E-04        57.695    %
 lbfgs> Increasing DNEB force constant to      3.958910956    
 lbfgs> steps:    350    -169.8234104        0.2248159128E-01   64.45%  49.352         0.21371E-04        57.677    %
 lbfgs> steps:    351    -169.8231459        0.3254113371E-01   64.37%  49.272         0.11998E-03        57.553    %
 lbfgs> steps:    352    -169.8231392        0.2331485086E-01   64.35%  49.255         0.22869E-04        57.525    %
 lbfgs> steps:    353    -169.8230340        0.2716331121E-01   64.32%  49.217         0.50377E-04        57.467    %
 lbfgs> steps:    354    -169.8229374        0.2313894362E-01   64.27%  49.186         0.46932E-04        57.401    %
 lbfgs> Increasing DNEB force constant to      4.077678285    
 lbfgs> steps:    355    -169.8223739        0.3108980693E-01   64.03%  49.080         0.22496E-03        57.053    %
 lbfgs> steps:    356    -169.8223853        0.2232528567E-01   64.03%  49.047         0.30844E-04        57.042    %
 lbfgs> steps:    357    -169.8225450        0.2786082513E-01   64.14%  49.042         0.82343E-04        57.174    %
 lbfgs> steps:    358    -169.8224635        0.2255317978E-01   64.11%  48.998         0.45569E-04        57.115    %
 lbfgs> steps:    359    -169.8220692        0.3316059146E-01   64.05%  48.891         0.15032E-03        56.910    %
 lbfgs> Increasing DNEB force constant to      4.200008633    
 lbfgs> steps:    360    -169.8220857        0.2334319215E-01   64.05%  48.873         0.19952E-04        56.903    %
 lbfgs> steps:    361    -169.8220331        0.2783441351E-01   64.07%  48.850         0.40258E-04        56.888    %
 lbfgs> steps:    362    -169.8219627        0.2192469436E-01   64.05%  48.825         0.33553E-04        56.834    %
 lbfgs> steps:    363    -169.8217838        0.2658879507E-01   64.04%  48.783         0.75973E-04        56.735    %
 lbfgs> steps:    364    -169.8216875        0.2363940602E-01   64.03%  48.761         0.46796E-04        56.671    %
 lbfgs> Increasing DNEB force constant to      4.326008892    
 lbfgs> steps:    365    -169.8214811        0.2311028304E-01   64.02%  48.732         0.89944E-04        56.552    %
 lbfgs> steps:    366    -169.8214731        0.2035627044E-01   64.03%  48.726         0.26011E-04        56.558    %
 lbfgs> steps:    367    -169.8214702        0.2115132073E-01   64.06%  48.727         0.36819E-04        56.571    %
 lbfgs> steps:    368    -169.8214317        0.2340111412E-01   64.08%  48.749         0.63119E-04        56.551    %
 lbfgs> steps:    369    -169.8214421        0.2731949090E-01   64.12%  48.775         0.56668E-04        56.589    %
 lbfgs> Increasing DNEB force constant to      4.455789159    
 lbfgs> steps:    370    -169.8215071        0.1760896776E-01   64.14%  48.761         0.28295E-04        56.635    %
 lbfgs> steps:    371    -169.8215215        0.2129872050E-01   64.17%  48.784         0.39472E-04        56.662    %
 lbfgs> steps:    372    -169.8215236        0.1601531065E-01   64.18%  48.784         0.89099E-05        56.665    %
 lbfgs> steps:    373    -169.8215027        0.1996913498E-01   64.21%  48.799         0.19831E-04        56.677    %
 lbfgs> steps:    374    -169.8214869        0.1864724187E-01   64.22%  48.810         0.15502E-04        56.680    %
 lbfgs> Increasing DNEB force constant to      4.589462834    
 lbfgs> steps:    375    -169.8210043        0.3469270430E-01   64.45%  49.113         0.25419E-03        56.681    %
 lbfgs> steps:    376    -169.8212325        0.2665450687E-01   64.40%  48.959         0.98875E-04        56.698    %
 lbfgs> steps:    377    -169.8213575        0.2513586319E-01   64.24%  48.817         0.13004E-03        56.626    %
 lbfgs> steps:    378    -169.8213157        0.2048753691E-01   64.29%  48.846         0.45352E-04        56.647    %
 lbfgs> steps:    379    -169.8212594        0.1486650198E-01   64.34%  48.891         0.45445E-04        56.661    %
 lbfgs> Increasing DNEB force constant to      4.727146719    
 lbfgs> steps:    380    -169.8203638        0.5376174159E-01   64.63%  49.378         0.33134E-03        56.640    %
 lbfgs> steps:    381    -169.8211347        0.2589839960E-01   64.42%  48.960         0.27591E-03        56.670    %
 lbfgs> steps:    382    -169.8206712        0.7752819897E-01   64.35%  48.877         0.79850E-04        56.614    %
 lbfgs> steps:    383    -169.8211191        0.2409142236E-01   64.37%  48.897         0.45749E-04        56.632    %
 lbfgs> steps:    384    -169.8210793        0.2579512732E-01   64.40%  48.929         0.33493E-04        56.639    %
 lbfgs> Increasing DNEB force constant to      4.868961120    
 lbfgs> steps:    385    -169.8211018        0.1404263812E-01   64.36%  48.891         0.27343E-04        56.619    %
 lbfgs> steps:    386    -169.8210802        0.1558659502E-01   64.38%  48.903         0.11956E-04        56.619    %
 lbfgs> steps:    387    -169.8210103        0.1795053356E-01   64.41%  48.936         0.33427E-04        56.616    %
 lbfgs> steps:    388    -169.8203211        0.3499815497E-01   64.68%  49.226         0.28605E-03        56.564    %
 lbfgs> steps:    389    -169.8201784        0.5458604204E-01   64.61%  49.152         0.82873E-04        56.516    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    390    -169.8205838        0.2676861421E-01   64.50%  49.034         0.11481E-03        56.521    %
 lbfgs> steps:    391    -169.8204444        0.3494083944E-01   64.55%  49.071         0.62397E-04        56.521    %
 lbfgs> steps:    392    -169.8204751        0.1643134867E-01   64.52%  49.043         0.26163E-04        56.497    %
 lbfgs> steps:    393    -169.8199547        0.5696026228E-01   64.56%  49.116         0.11920E-03        56.419    %
 lbfgs> steps:    394    -169.8202753        0.2601604153E-01   64.53%  49.065         0.62047E-04        56.451    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    395    -169.8202277        0.2835354405E-01   64.51%  49.044         0.28090E-04        56.431    %
 lbfgs> steps:    396    -169.8202075        0.1560170796E-01   64.51%  49.044         0.16553E-04        56.415    %
 lbfgs> steps:    397    -169.8199001        0.4073464646E-01   64.51%  49.078         0.79709E-04        56.337    %
 lbfgs> steps:    398    -169.8199979        0.2486594736E-01   64.49%  49.045         0.30541E-04        56.340    %
 lbfgs> steps:    399    -169.8198562        0.2781492603E-01   64.44%  49.003         0.40460E-04        56.269    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    400    -169.8197915        0.1942247168E-01   64.43%  49.000         0.21530E-04        56.239    %
 rwg> NEB coordinates were saved to xyz file "neb.400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.400"
 lbfgs> steps:    401    -169.8197128        0.4169493583E-01   64.42%  49.000         0.22360E-04        66.757    %
 lbfgs> steps:    402    -169.8188714        0.5938773946E-01   64.30%  48.996         0.18249E-03        66.566    %
 lbfgs> steps:    403    -169.8183783        0.5337938040E-01   64.18%  48.914         0.11613E-03        66.454    %
 lbfgs> steps:    404    -169.8182430        0.5111098743E-01   64.15%  48.892         0.31295E-04        66.427    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    405    -169.8181145        0.4923034079E-01   64.11%  48.872         0.28828E-04        66.399    %
 lbfgs> steps:    406    -169.8171756        0.5533763867E-01   63.86%  48.758         0.18042E-03        66.020    %
 lbfgs> steps:    407    -169.8163625        0.5489694241E-01   63.56%  48.655         0.14702E-03        65.437    %
 lbfgs> steps:    408    -169.8155174        0.5455264656E-01   63.22%  48.552         0.15255E-03        64.759    %
 lbfgs> steps:    409    -169.8147936        0.5336677879E-01   62.94%  48.459         0.13429E-03        64.029    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    410    -169.8142204        0.5012180467E-01   62.69%  48.381         0.11224E-03        63.352    %
 lbfgs> steps:    411    -169.8135114        0.4622626392E-01   62.39%  48.287         0.14502E-03        62.529    %
 lbfgs> steps:    412    -169.8130922        0.4262190459E-01   62.22%  48.232         0.92815E-04        61.981    %
 lbfgs> steps:    413    -169.8125953        0.4128091777E-01   62.05%  48.178         0.11546E-03        61.328    %
 lbfgs> steps:    414    -169.8121577        0.3823268977E-01   61.94%  48.131         0.10537E-03        60.749    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    415    -169.8116836        0.4046491646E-01   61.87%  48.093         0.11710E-03        60.161    %
 lbfgs> steps:    416    -169.8113836        0.3854109518E-01   61.83%  48.068         0.77531E-04        59.808    %
 lbfgs> steps:    417    -169.8109540        0.3778167836E-01   61.80%  48.041         0.11504E-03        59.305    %
 lbfgs> steps:    418    -169.8105695        0.3660027047E-01   61.82%  48.020         0.10453E-03        58.898    %
 lbfgs> steps:    419    -169.8101550        0.3939810200E-01   61.87%  48.008         0.11626E-03        58.485    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    420    -169.8099342        0.3737680004E-01   61.96%  47.999         0.64986E-04        58.269    %
 lbfgs> steps:    421    -169.8095462        0.3651037250E-01   62.12%  47.994         0.11809E-03        57.906    %
 lbfgs> steps:    422    -169.8092952        0.3347239413E-01   62.23%  47.992         0.80389E-04        57.665    %
 lbfgs> steps:    423    -169.8089251        0.3006879572E-01   62.42%  47.998         0.12031E-03        57.299    %
 lbfgs> steps:    424    -169.8085618        0.2849649422E-01   62.60%  48.015         0.12045E-03        56.966    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    425    -169.8083206        0.2723942143E-01   62.73%  48.031         0.82427E-04        56.762    %
 lbfgs> steps:    426    -169.8080802        0.2553840799E-01   62.85%  48.053         0.83658E-04        56.559    %
 lbfgs> steps:    427    -169.8078190        0.2639698717E-01   63.00%  48.085         0.92488E-04        56.350    %
 lbfgs> steps:    428    -169.8076401        0.2555907923E-01   63.09%  48.109         0.65012E-04        56.216    %
 lbfgs> steps:    429    -169.8074694        0.2519546454E-01   63.19%  48.136         0.63677E-04        56.084    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    430    -169.8073113        0.2463940666E-01   63.27%  48.164         0.60318E-04        55.960    %
 lbfgs> steps:    431    -169.8071039        0.2485674521E-01   63.41%  48.206         0.80537E-04        55.802    %
 lbfgs> steps:    432    -169.8069292        0.2599835505E-01   63.52%  48.246         0.70020E-04        55.664    %
 lbfgs> steps:    433    -169.8067989        0.2529263310E-01   63.61%  48.276         0.52825E-04        55.559    %
 lbfgs> steps:    434    -169.8065660        0.2712244617E-01   63.78%  48.338         0.97302E-04        55.383    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    435    -169.8064341        0.2663394411E-01   63.89%  48.375         0.57280E-04        55.291    %
 lbfgs> steps:    436    -169.8062677        0.2653123813E-01   64.04%  48.427         0.73953E-04        55.179    %
 lbfgs> steps:    437    -169.8060811        0.2681214863E-01   64.20%  48.491         0.86520E-04        55.061    %
 lbfgs> steps:    438    -169.8059353        0.2658062452E-01   64.32%  48.544         0.69452E-04        54.976    %
 lbfgs> steps:    439    -169.8057776        0.2767113180E-01   64.46%  48.608         0.78940E-04        54.912    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    440    -169.8056528        0.2767824738E-01   64.59%  48.661         0.64762E-04        54.885    %
 lbfgs> steps:    441    -169.8054942        0.2909227761E-01   64.76%  48.734         0.85708E-04        54.853    %
 lbfgs> steps:    442    -169.8053706        0.2870103430E-01   64.90%  48.793         0.70134E-04        54.828    %
 lbfgs> steps:    443    -169.8052389        0.2986115094E-01   65.05%  48.864         0.80087E-04        54.817    %
 lbfgs> steps:    444    -169.8051226        0.2936030677E-01   65.19%  48.929         0.74920E-04        54.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    445    -169.8050058        0.2921058671E-01   65.34%  48.999         0.76946E-04        54.817    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    446    -169.8048973        0.3046442130E-01   65.48%  49.071         0.75360E-04        54.823    %
 lbfgs> steps:    447    -169.8047948        0.3061360422E-01   65.61%  49.139         0.73924E-04        54.869    %
 lbfgs> steps:    448    -169.8046970        0.3066383467E-01   65.73%  49.208         0.73006E-04        54.926    %
 lbfgs> steps:    449    -169.8046029        0.3105958349E-01   65.86%  49.277         0.72205E-04        54.988    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    450    -169.8045115        0.3124678164E-01   65.97%  49.345         0.71538E-04        55.058    %
 lbfgs> steps:    451    -169.8044237        0.3212003594E-01   66.08%  49.413         0.71173E-04        55.128    %
 lbfgs> steps:    452    -169.8034793        0.5083788317E-01   66.85%  49.982         0.54374E-03        55.664    %
 lbfgs> steps:    453    -169.8032552        0.1098602029       66.19%  49.665         0.20812E-03        55.139    %
 lbfgs> steps:    454    -169.8042106        0.5445440452E-01   65.78%  49.424         0.18380E-03        54.809    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    455    -169.8044117        0.3902944526E-01   65.46%  49.304         0.10015E-03        54.563    %
 lbfgs> steps:    456    -169.8043749        0.4644977316E-01   64.93%  49.194         0.21710E-03        54.545    %
 lbfgs> steps:    457    -169.8042009        0.5595545203E-01   64.15%  49.113         0.44401E-03        55.073    %
 lbfgs> steps:    458    -169.8042431        0.7247707760E-01   63.75%  48.935         0.22592E-03        55.353    %
 lbfgs> steps:    459    -169.8046374        0.4332200134E-01   63.85%  48.909         0.12492E-03        55.065    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    460    -169.8049355        0.3852365915E-01   63.95%  48.859         0.15268E-03        54.759    %
 lbfgs> steps:    461    -169.8051153        0.3167125343E-01   63.79%  48.775         0.95340E-04        54.819    %
 lbfgs> steps:    462    -169.8053722        0.3278800382E-01   63.56%  48.680         0.15572E-03        55.003    %
 lbfgs> steps:    463    -169.8056185        0.3255966902E-01   63.40%  48.625         0.13856E-03        55.176    %
 lbfgs> steps:    464    -169.8058380        0.3047568085E-01   63.37%  48.616         0.91832E-04        55.276    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    465    -169.8060881        0.3413599219E-01   63.45%  48.665         0.12957E-03        55.331    %
 lbfgs> steps:    466    -169.8061102        0.5195211092E-01   63.57%  48.749         0.11911E-03        55.339    %
 lbfgs> steps:    467    -169.8061741        0.2789527083E-01   63.58%  48.744         0.51349E-04        55.282    %
 lbfgs> steps:    468    -169.8061104        0.3610609679E-01   63.66%  48.798         0.77816E-04        55.269    %
 lbfgs> steps:    469    -169.8061513        0.2526871589E-01   63.67%  48.800         0.16731E-04        55.263    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    470    -169.8060675        0.4596706249E-01   63.77%  48.883         0.10066E-03        55.280    %
 lbfgs> steps:    471    -169.8061673        0.2902569364E-01   63.75%  48.855         0.29501E-04        55.271    %
 lbfgs> steps:    472    -169.8061817        0.3014536301E-01   63.76%  48.853         0.35891E-04        55.269    %
 lbfgs> steps:    473    -169.8061955        0.2274680931E-01   63.79%  48.867         0.24359E-04        55.267    %
 lbfgs> steps:    474    -169.8056292        0.7572532019E-01   64.08%  49.141         0.31215E-03        55.288    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    475    -169.8061587        0.3302745278E-01   63.89%  48.923         0.19407E-03        55.261    %
 lbfgs> steps:    476    -169.8061218        0.3847436018E-01   63.78%  48.833         0.11235E-03        55.254    %
 lbfgs> steps:    477    -169.8061761        0.2172595150E-01   63.81%  48.848         0.29402E-04        55.254    %
 lbfgs> steps:    478    -169.8057460        0.7527177070E-01   64.01%  49.034         0.20293E-03        55.282    %
 lbfgs> steps:    479    -169.8061568        0.2807954817E-01   63.87%  48.895         0.14516E-03        55.262    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    480    -169.8061491        0.3123211195E-01   63.86%  48.884         0.44862E-04        55.276    %
 lbfgs> steps:    481    -169.8061660        0.1920890329E-01   63.87%  48.891         0.16313E-04        55.273    %
 lbfgs> steps:    482    -169.8059504        0.5740924824E-01   64.00%  48.993         0.12038E-03        55.290    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.3979039320E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    483    -169.8061462        0.2674178771E-01   63.92%  48.927         0.83532E-04        55.286    %
 lbfgs> steps:    484    -169.8061198        0.2988812158E-01   63.91%  48.916         0.49757E-04        55.304    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    485    -169.8061320        0.1850556156E-01   63.92%  48.923         0.17536E-04        55.302    %
 lbfgs> steps:    486    -169.8059928        0.4747126601E-01   64.02%  48.996         0.97314E-04        55.319    %
 lbfgs> steps:    487    -169.8060772        0.2765323230E-01   63.97%  48.954         0.57748E-04        55.315    %
 lbfgs> steps:    488    -169.8060068        0.2436978531E-01   63.94%  48.941         0.66055E-04        55.331    %
 lbfgs> steps:    489    -169.8059949        0.1718783103E-01   63.96%  48.950         0.23264E-04        55.330    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    490    -169.8058159        0.3853110011E-01   64.05%  49.017         0.11786E-03        55.357    %
 lbfgs> steps:    491    -169.8057507        0.3273942375E-01   64.03%  49.006         0.47571E-04        55.354    %
 lbfgs> steps:    492    -169.8049778        0.4338521397E-01   63.94%  49.031         0.31659E-03        55.335    %
 lbfgs> steps:    493    -169.8052147        0.2528114029E-01   63.97%  49.003         0.81802E-04        55.330    %
 lbfgs> steps:    494    -169.8053611        0.3219561749E-01   64.04%  49.016         0.96050E-04        55.348    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    495    -169.8053170        0.2141459997E-01   64.02%  49.004         0.32842E-04        55.339    %
 lbfgs> steps:    496    -169.8050370        0.3785955569E-01   64.02%  49.001         0.13749E-03        55.349    %
 lbfgs> steps:    497    -169.8049968        0.3319966501E-01   64.00%  48.988         0.26576E-04        55.341    %
 lbfgs> steps:    498    -169.8049248        0.2785064105E-01   63.98%  48.971         0.43909E-04        55.334    %
 lbfgs> steps:    499    -169.8047927        0.2223567929E-01   63.95%  48.952         0.74853E-04        55.332    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    500    -169.8046398        0.2003937266E-01   63.93%  48.940         0.84315E-04        55.345    %
 rwg> NEB coordinates were saved to xyz file "neb.500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.500"
 lbfgs> steps:    501    -169.8045268        0.3568374147E-01   63.91%  48.934         0.62038E-04        61.305    %
 lbfgs> steps:    502    -169.8039357        0.4151090758E-01   63.84%  48.934         0.32005E-03        61.454    %
 lbfgs> steps:    503    -169.8033337        0.5493433462E-01   63.77%  48.922         0.29421E-03        61.541    %
 lbfgs> steps:    504    -169.8034970        0.4584217611E-01   63.73%  48.872         0.74597E-04        61.430    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    505    -169.8033008        0.6754080588E-01   63.47%  48.669         0.18679E-03        60.881    %
 lbfgs> steps:    506    -169.8030839        0.5427974072E-01   63.17%  48.504         0.15169E-03        60.263    %
 lbfgs> steps:    507    -169.8022822        0.5370109421E-01   62.49%  48.225         0.30484E-03        58.878    %
 lbfgs> steps:    508    -169.8019475        0.4676485590E-01   62.27%  48.096         0.18563E-03        58.249    %
 lbfgs> steps:    509    -169.8014840        0.4779826395E-01   62.19%  47.932         0.27697E-03        57.483    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    510    -169.8006707        0.6809265570E-01   62.36%  47.762         0.39415E-03        56.789    %
 lbfgs> steps:    511    -169.8006940        0.4259417666E-01   62.41%  47.681         0.16097E-03        56.521    %
 lbfgs> steps:    512    -169.8009407        0.4038186444E-01   62.32%  47.652         0.97120E-04        56.407    %
 lbfgs> steps:    513    -169.8010561        0.3625818365E-01   62.23%  47.619         0.13337E-03        56.240    %
 lbfgs> steps:    514    -169.8010160        0.4495364700E-01   62.16%  47.606         0.13846E-03        56.105    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    515    -169.8010137        0.3238418707E-01   62.17%  47.575         0.72488E-04        55.950    %
 lbfgs> steps:    516    -169.8007154        0.4585020357E-01   62.30%  47.516         0.19255E-03        55.556    %
 lbfgs> steps:    517    -169.8006521        0.3821005389E-01   62.32%  47.480         0.95779E-04        55.355    %
 lbfgs> steps:    518    -169.8004266        0.3794532959E-01   62.32%  47.398         0.20928E-03        54.940    %
 lbfgs> steps:    519    -169.8002099        0.3861912728E-01   62.30%  47.332         0.18605E-03        54.616    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    520    -169.7999593        0.4121721195E-01   62.25%  47.247         0.21358E-03        54.349    %
 lbfgs> steps:    521    -169.8000179        0.3305245971E-01   62.18%  47.173         0.90263E-04        54.296    %
 lbfgs> steps:    522    -169.8000751        0.3661174599E-01   62.08%  47.108         0.12749E-03        54.304    %
 lbfgs> steps:    523    -169.8001513        0.3615621026E-01   62.00%  47.080         0.10495E-03        54.308    %
 lbfgs> steps:    524    -169.8002573        0.2849468256E-01   61.98%  47.062         0.56270E-04        54.303    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    525    -169.8002880        0.3117826085E-01   61.98%  47.055         0.89167E-04        54.325    %
 lbfgs> steps:    526    -169.8003195        0.2532613160E-01   62.00%  47.048         0.32283E-04        54.317    %
 lbfgs> steps:    527    -169.8003211        0.2447795601E-01   62.02%  47.046         0.40470E-04        54.296    %
 lbfgs> steps:    528    -169.8002699        0.2256964017E-01   62.04%  47.050         0.52712E-04        54.265    %
 lbfgs> steps:    529    -169.8002015        0.2490216788E-01   62.04%  47.074         0.55067E-04        54.233    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    530    -169.8001759        0.2148472698E-01   62.03%  47.089         0.30341E-04        54.215    %
 lbfgs> steps:    531    -169.7998657        0.3407670940E-01   62.01%  47.208         0.15452E-03        54.128    %
 lbfgs> steps:    532    -169.7999537        0.2639417535E-01   62.01%  47.161         0.41873E-04        54.115    %
 lbfgs> steps:    533    -169.7999384        0.2241892688E-01   61.99%  47.118         0.52408E-04        54.077    %
 lbfgs> steps:    534    -169.7998017        0.2242291473E-01   61.97%  47.134         0.64888E-04        54.012    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    535    -169.7995206        0.2223003894E-01   61.95%  47.190         0.12402E-03        53.898    %
 lbfgs> steps:    536    -169.7988954        0.2914817346E-01   61.92%  47.352         0.24553E-03        53.721    %
 lbfgs> steps:    537    -169.7988912        0.2645339927E-01   61.92%  47.331         0.34867E-04        53.685    %
 lbfgs> steps:    538    -169.7990477        0.2458311039E-01   61.93%  47.264         0.72474E-04        53.692    %
 lbfgs> steps:    539    -169.7988580        0.2916653702E-01   61.91%  47.224         0.91365E-04        53.579    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    540    -169.7986561        0.2425681936E-01   61.89%  47.220         0.73989E-04        53.472    %
 lbfgs> steps:    541    -169.7984995        0.2157445086E-01   61.88%  47.233         0.56293E-04        53.405    %
 lbfgs> steps:    542    -169.7983895        0.2058078647E-01   61.87%  47.243         0.37854E-04        53.361    %
 lbfgs> steps:    543    -169.7982281        0.2043458275E-01   61.87%  47.260         0.54143E-04        53.298    %
 lbfgs> steps:    544    -169.7980947        0.2068066364E-01   61.87%  47.274         0.44197E-04        53.247    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    545    -169.7979698        0.1983358195E-01   61.87%  47.286         0.41280E-04        53.204    %
 lbfgs> steps:    546    -169.7977609        0.1910800361E-01   61.87%  47.310         0.68177E-04        53.139    %
 lbfgs> steps:    547    -169.7975476        0.1994274736E-01   61.88%  47.338         0.69061E-04        53.080    %
 lbfgs> steps:    548    -169.7965554        0.3636356788E-01   61.95%  47.476         0.29825E-03        52.835    %
 lbfgs> steps:    549    -169.7967110        0.2341860265E-01   61.92%  47.429         0.46144E-04        52.819    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    550    -169.7968058        0.2732769000E-01   61.90%  47.372         0.63786E-04        52.786    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    551    -169.7968274        0.2968673287E-01   61.86%  47.305         0.77826E-04        52.717    %
 lbfgs> steps:    552    -169.7965449        0.3804176487E-01   61.74%  47.193         0.17951E-03        52.489    %
 lbfgs> steps:    553    -169.7964989        0.2531743834E-01   61.71%  47.166         0.44486E-04        52.423    %
 lbfgs> steps:    554    -169.7963956        0.2532148972E-01   61.71%  47.158         0.45608E-04        52.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    555    -169.7961728        0.2681152027E-01   61.70%  47.145         0.72877E-04        52.293    %
 lbfgs> steps:    556    -169.7956721        0.2971282273E-01   61.62%  47.091         0.13282E-03        52.089    %
 lbfgs> steps:    557    -169.7951858        0.2585206691E-01   61.53%  47.024         0.13487E-03        51.867    %
 lbfgs> steps:    558    -169.7948172        0.2642672639E-01   61.45%  46.968         0.11303E-03        51.676    %
 lbfgs> steps:    559    -169.7942327        0.2560666013E-01   61.35%  46.895         0.16580E-03        51.407    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    560    -169.7936883        0.3587204429E-01   61.31%  46.838         0.15538E-03        51.194    %
 lbfgs> steps:    561    -169.7937487        0.2591534009E-01   61.32%  46.821         0.28476E-04        51.192    %
 lbfgs> steps:    562    -169.7940030        0.3753099551E-01   61.39%  46.827         0.11719E-03        51.316    %
 lbfgs> steps:    563    -169.7937704        0.2557048025E-01   61.34%  46.783         0.82536E-04        51.193    %
 lbfgs> steps:    564    -169.7934351        0.2742607432E-01   61.28%  46.721         0.99846E-04        51.058    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    565    -169.7932786        0.2897332671E-01   61.25%  46.680         0.65492E-04        51.004    %
 lbfgs> steps:    566    -169.7926538        0.3346209218E-01   61.13%  46.566         0.21790E-03        50.812    %
 lbfgs> steps:    567    -169.7923251        0.4065036193E-01   61.04%  46.491         0.12308E-03        50.706    %
 lbfgs> steps:    568    -169.7925694        0.2854499253E-01   61.07%  46.493         0.60015E-04        50.759    %
 lbfgs> steps:    569    -169.7928592        0.2747768345E-01   61.13%  46.523         0.12019E-03        50.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    570    -169.7927004        0.1988216802E-01   61.09%  46.482         0.64444E-04        50.804    %
 lbfgs> steps:    571    -169.7925920        0.1884413293E-01   61.07%  46.463         0.41098E-04        50.775    %
 lbfgs> steps:    572    -169.7922847        0.2212372640E-01   61.01%  46.436         0.11523E-03        50.713    %
 lbfgs> steps:    573    -169.7920794        0.2920566525E-01   60.98%  46.443         0.90796E-04        50.697    %
 lbfgs> steps:    574    -169.7921319        0.2170024222E-01   60.99%  46.455         0.43717E-04        50.722    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    575    -169.7923683        0.3314605023E-01   61.08%  46.535         0.14904E-03        50.842    %
 lbfgs> steps:    576    -169.7924921        0.2217371183E-01   61.10%  46.519         0.41207E-04        50.856    %
 lbfgs> steps:    577    -169.7925252        0.2291953896E-01   61.10%  46.481         0.75928E-04        50.843    %
 lbfgs> steps:    578    -169.7925124        0.1607130467E-01   61.11%  46.487         0.19420E-04        50.846    %
 lbfgs> steps:    579    -169.7924790        0.1724281480E-01   61.12%  46.500         0.18910E-04        50.854    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    580    -169.7924680        0.1692998811E-01   61.13%  46.509         0.89503E-05        50.862    %
 lbfgs> steps:    581    -169.7922595        0.2403793643E-01   61.30%  46.640         0.11516E-03        50.972    %
 lbfgs> steps:    582    -169.7921285        0.3122207868E-01   61.33%  46.664         0.42002E-04        50.982    %
 lbfgs> steps:    583    -169.7922059        0.1758501392E-01   61.30%  46.630         0.26006E-04        50.959    %
 lbfgs> steps:    584    -169.7921162        0.2159670033E-01   61.33%  46.656         0.31800E-04        50.976    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    585    -169.7920725        0.1573933651E-01   61.34%  46.658         0.15785E-04        50.977    %
 lbfgs> steps:    586    -169.7917648        0.2765396779E-01   61.40%  46.717         0.79040E-04        51.013    %
 lbfgs> steps:    587    -169.7918167        0.1805718411E-01   61.38%  46.694         0.17860E-04        50.999    %
 lbfgs> steps:    588    -169.7916577        0.2685666534E-01   61.38%  46.690         0.39974E-04        50.997    %
 lbfgs> steps:    589    -169.7916557        0.1792732203E-01   61.38%  46.688         0.90372E-05        50.995    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    590    -169.7914032        0.2900315731E-01   61.40%  46.710         0.52181E-04        51.009    %
 lbfgs> steps:    591    -169.7914535        0.1695331743E-01   61.37%  46.686         0.20224E-04        50.994    %
 lbfgs> steps:    592    -169.7914093        0.1983631515E-01   61.37%  46.678         0.21321E-04        50.984    %
 lbfgs> steps:    593    -169.7913385        0.1729157737E-01   61.37%  46.677         0.14631E-04        50.982    %
 lbfgs> steps:    594    -169.7912495        0.1394701403E-01   61.37%  46.679         0.17959E-04        50.980    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    595    -169.7905295        0.2875749697E-01   61.41%  46.726         0.13294E-03        50.990    %
 lbfgs> steps:    596    -169.7904564        0.2012939800E-01   61.39%  46.708         0.30295E-04        50.969    %
 lbfgs> steps:    597    -169.7901596        0.2668824000E-01   61.35%  46.692         0.65466E-04        50.933    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    598    -169.7901885        0.2070969268E-01   61.35%  46.685         0.96115E-05        50.928    %
 lbfgs> steps:    599    -169.7896451        0.4094884845E-01   61.35%  46.680         0.87711E-04        50.905    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    600    -169.7896963        0.2379099261E-01   61.31%  46.657         0.24413E-04        50.881    %
 rwg> NEB coordinates were saved to xyz file "neb.600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.600"
 lbfgs> steps:    601    -169.7897706        0.3542747041E-01   61.29%  46.628         0.31707E-04        57.900    %
 lbfgs> steps:    602    -169.7896705        0.3340204593E-01   61.27%  46.612         0.22976E-04        57.814    %
 lbfgs> steps:    603    -169.7889618        0.3729294131E-01   61.05%  46.543         0.18889E-03        56.772    %
 lbfgs> steps:    604    -169.7880122        0.5806983158E-01   60.75%  46.513         0.22775E-03        55.310    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    605    -169.7881880        0.4127878975E-01   60.75%  46.485         0.35592E-04        55.221    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1648459147E-11    0.1023181539E-11 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1648459147E-11    0.1023181539E-11 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    606    -169.7883129        0.4320364314E-01   60.70%  46.416         0.11985E-03        54.712    %
 lbfgs> steps:    607    -169.7882173        0.3988606582E-01   60.65%  46.358         0.11232E-03        53.930    %
 lbfgs> steps:    608    -169.7876243        0.7575265353E-01   60.53%  46.224         0.32666E-03        52.410    %
 lbfgs> steps:    609    -169.7880031        0.3254385295E-01   60.53%  46.180         0.56456E-04        52.353    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    610    -169.7881215        0.2616019865E-01   60.51%  46.165         0.69160E-04        52.474    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.7673861546E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    611    -169.7881956        0.2418372483E-01   60.50%  46.166         0.80288E-04        52.665    %
 lbfgs> steps:    612    -169.7881586        0.2648852009E-01   60.50%  46.155         0.74607E-04        52.441    %
 lbfgs> steps:    613    -169.7881204        0.2425400273E-01   60.52%  46.145         0.64991E-04        52.183    %
 lbfgs> steps:    614    -169.7878530        0.3904218229E-01   60.77%  46.189         0.28518E-03        51.301    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    615    -169.7879268        0.2887795317E-01   60.76%  46.171         0.42638E-04        51.305    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.2557953849E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    616    -169.7879993        0.2516467552E-01   60.66%  46.154         0.83709E-04        51.523    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    617    -169.7879891        0.2703314787E-01   60.62%  46.158         0.91488E-04        51.717    %
 lbfgs> steps:    618    -169.7879327        0.1952680095E-01   60.68%  46.164         0.73407E-04        51.478    %
 lbfgs> steps:    619    -169.7878156        0.2327844796E-01   60.78%  46.188         0.81665E-04        51.267    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    620    -169.7876879        0.2103783997E-01   60.93%  46.215         0.99463E-04        51.005    %
 lbfgs> steps:    621    -169.7874314        0.2794855581E-01   61.16%  46.291         0.16343E-03        50.724    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    622    -169.7874808        0.2151447958E-01   61.11%  46.276         0.38159E-04        50.758    %
 lbfgs> steps:    623    -169.7874837        0.2519579626E-01   61.01%  46.276         0.79192E-04        50.877    %
 lbfgs> steps:    624    -169.7874937        0.2414070256E-01   60.86%  46.267         0.81210E-04        51.052    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    625    -169.7874862        0.2052948389E-01   60.78%  46.257         0.43896E-04        51.137    %
 lbfgs> steps:    626    -169.7874858        0.1880173502E-01   60.81%  46.251         0.21189E-04        51.104    %
 lbfgs> steps:    627    -169.7874490        0.1762140715E-01   60.83%  46.247         0.39854E-04        51.088    %
 lbfgs> steps:    628    -169.7873995        0.1813385202E-01   60.87%  46.256         0.33444E-04        51.052    %
 lbfgs> steps:    629    -169.7873802        0.1457825670E-01   60.89%  46.266         0.13146E-04        51.039    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    630    -169.7872293        0.2614878308E-01   60.99%  46.328         0.63917E-04        50.985    %
 lbfgs> steps:    631    -169.7872511        0.1702329246E-01   60.96%  46.309         0.17614E-04        50.979    %
 lbfgs> steps:    632    -169.7871930        0.1651292248E-01   60.96%  46.309         0.19893E-04        50.953    %
 lbfgs> steps:    633    -169.7871175        0.1649578319E-01   60.99%  46.329         0.23237E-04        50.923    %
 lbfgs> steps:    634    -169.7865751        0.2071826581E-01   61.15%  46.481         0.15377E-03        50.760    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    635    -169.7863841        0.2644802403E-01   61.22%  46.540         0.59009E-04        50.719    %
 lbfgs> steps:    636    -169.7865168        0.2211919895E-01   61.18%  46.490         0.42360E-04        50.753    %
 lbfgs> steps:    637    -169.7865155        0.2115276633E-01   61.17%  46.467         0.50045E-04        50.763    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.5684341886E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    638    -169.7863901        0.1838409588E-01   61.20%  46.487         0.36918E-04        50.735    %
 lbfgs> steps:    639    -169.7862677        0.1677372751E-01   61.24%  46.517         0.33038E-04        50.704    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    640    -169.7860493        0.1739600652E-01   61.30%  46.568         0.56434E-04        50.657    %
 lbfgs> steps:    641    -169.7858226        0.2036410504E-01   61.37%  46.618         0.56881E-04        50.618    %
 lbfgs> steps:    642    -169.7850473        0.2803462701E-01   61.58%  46.781         0.18850E-03        50.537    %
 lbfgs> steps:    643    -169.7846094        0.4349453085E-01   61.63%  46.808         0.89699E-04        50.493    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    644    -169.7850898        0.2625404980E-01   61.52%  46.720         0.99313E-04        50.520    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    645    -169.7853029        0.2522824587E-01   61.45%  46.669         0.65596E-04        50.524    %
 lbfgs> steps:    646    -169.7853317        0.1653526361E-01   61.41%  46.639         0.22148E-04        50.513    %
 lbfgs> steps:    647    -169.7850374        0.2447671377E-01   61.45%  46.665         0.65036E-04        50.478    %
 lbfgs> steps:    648    -169.7850096        0.1897190478E-01   61.43%  46.650         0.18873E-04        50.461    %
 lbfgs> steps:    649    -169.7846473        0.2608879511E-01   61.41%  46.642         0.80320E-04        50.384    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    650    -169.7845638        0.1846276655E-01   61.40%  46.636         0.21813E-04        50.360    %
 lbfgs> steps:    651    -169.7842611        0.2345677324E-01   61.39%  46.640         0.60403E-04        50.305    %
 lbfgs> steps:    652    -169.7841686        0.1723136789E-01   61.38%  46.635         0.22541E-04        50.279    %
 lbfgs> steps:    653    -169.7839301        0.2460798612E-01   61.38%  46.639         0.50206E-04        50.243    %
 lbfgs> steps:    654    -169.7837861        0.2058226241E-01   61.37%  46.636         0.30415E-04        50.217    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    655    -169.7836901        0.1794373416E-01   61.37%  46.636         0.19933E-04        50.201    %
 lbfgs> steps:    656    -169.7835748        0.1578368264E-01   61.37%  46.636         0.23764E-04        50.185    %
 lbfgs> steps:    657    -169.7829345        0.2566077703E-01   61.40%  46.659         0.12880E-03        50.111    %
 lbfgs> steps:    658    -169.7824797        0.2461158738E-01   61.42%  46.660         0.92852E-04        50.041    %
 lbfgs> steps:    659    -169.7823821        0.2296430286E-01   61.42%  46.658         0.21045E-04        50.025    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.6821210263E-12    0.6821210263E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    660    -169.7820844        0.2153547036E-01   61.43%  46.656         0.62213E-04        49.982    %
 lbfgs> steps:    661    -169.7816129        0.2774404060E-01   61.43%  46.640         0.10904E-03        49.909    %
 lbfgs> steps:    662    -169.7815426        0.2591543181E-01   61.44%  46.613         0.51899E-04        49.880    %
 lbfgs> steps:    663    -169.7813948        0.3193116568E-01   61.38%  46.575         0.15372E-03        49.804    %
 lbfgs> steps:    664    -169.7822498        0.3014167197E-01   61.31%  46.539         0.18712E-03        49.887    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    665    -169.7830687        0.2531726946E-01   61.31%  46.523         0.17761E-03        50.008    %
 lbfgs> steps:    666    -169.7831667        0.1777475335E-01   61.34%  46.533         0.84690E-04        50.053    %
 lbfgs> steps:    667    -169.7825745        0.2169508538E-01   61.37%  46.550         0.13057E-03        49.992    %
 lbfgs> steps:    668    -169.7821668        0.1819207572E-01   61.38%  46.534         0.10069E-03        49.923    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.4547473509E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    669    -169.7820979        0.2563582255E-01   61.35%  46.522         0.85749E-04        49.891    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    670    -169.7824392        0.1673755665E-01   61.34%  46.512         0.72397E-04        49.934    %
 lbfgs> steps:    671    -169.7826619        0.2392538023E-01   61.36%  46.540         0.94721E-04        49.995    %
 lbfgs> steps:    672    -169.7824935        0.1344553961E-01   61.35%  46.521         0.52320E-04        49.955    %
 lbfgs> steps:    673    -169.7822763        0.1756488836E-01   61.36%  46.525         0.44427E-04        49.928    %
 lbfgs> steps:    674    -169.7822739        0.1191985668E-01   61.36%  46.528         0.95658E-05        49.931    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    675    -169.7821371        0.1843775086E-01   61.38%  46.550         0.33022E-04        49.931    %
 lbfgs> steps:    676    -169.7820362        0.1376980514E-01   61.37%  46.543         0.25354E-04        49.911    %
 lbfgs> steps:    677    -169.7816522        0.1522438755E-01   61.38%  46.548         0.74184E-04        49.860    %
 lbfgs> steps:    678    -169.7814973        0.1406070098E-01   61.38%  46.553         0.26223E-04        49.846    %
 lbfgs> steps:    679    -169.7809626        0.1565896837E-01   61.40%  46.580         0.89205E-04        49.806    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    680    -169.7808224        0.1577438260E-01   61.41%  46.587         0.23434E-04        49.796    %
 lbfgs> steps:    681    -169.7802906        0.1684050709E-01   61.43%  46.616         0.88955E-04        49.763    %
 lbfgs> steps:    682    -169.7799578        0.1707477617E-01   61.45%  46.634         0.55951E-04        49.745    %
 lbfgs> steps:    683    -169.7796359        0.1714171104E-01   61.47%  46.653         0.54179E-04        49.729    %
 lbfgs> steps:    684    -169.7789081        0.1844057992E-01   61.51%  46.701         0.12298E-03        49.699    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    685    -169.7787992        0.1550254055E-01   61.51%  46.706         0.19852E-04        49.695    %
 lbfgs> steps:    686    -169.7786208        0.1692655832E-01   61.52%  46.718         0.30357E-04        49.689    %
 lbfgs> steps:    687    -169.7783501        0.1752492922E-01   61.54%  46.726         0.48739E-04        49.672    %
 lbfgs> steps:    688    -169.7782001        0.1775591466E-01   61.54%  46.731         0.25872E-04        49.664    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    689    -169.7778878        0.1913078858E-01   61.56%  46.743         0.53382E-04        49.647    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    690    -169.7777204        0.1785364998E-01   61.57%  46.749         0.28772E-04        49.636    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    691    -169.7776194        0.1780202176E-01   61.57%  46.753         0.17237E-04        49.629    %
 lbfgs> steps:    692    -169.7773928        0.1682615015E-01   61.58%  46.761         0.38636E-04        49.613    %
 lbfgs> steps:    693    -169.7769808        0.1679097430E-01   61.60%  46.780         0.69935E-04        49.588    %
 lbfgs> steps:    694    -169.7768611        0.1444752749E-01   61.61%  46.786         0.20460E-04        49.578    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    695    -169.7767577        0.1393944176E-01   61.61%  46.791         0.17486E-04        49.571    %
 lbfgs> steps:    696    -169.7758626        0.2408222416E-01   61.69%  46.837         0.14683E-03        49.507    %
 lbfgs> steps:    697    -169.7757627        0.1986227742E-01   61.67%  46.814         0.22945E-04        49.472    %
 lbfgs> steps:    698    -169.7755288        0.2363200835E-01   61.66%  46.782         0.42738E-04        49.407    %
 lbfgs> steps:    699    -169.7750723        0.2574750414E-01   61.65%  46.747         0.74559E-04        49.318    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    700    -169.7741025        0.2806074430E-01   61.55%  46.645         0.16529E-03        49.098    %
 rwg> NEB coordinates were saved to xyz file "neb.700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.700"
 lbfgs> steps:    701    -169.7737051        0.5030210942E-01   61.46%  46.573         0.82894E-04        63.210    %
 lbfgs> steps:    702    -169.7739996        0.5223548690E-01   61.43%  46.560         0.56388E-04        63.106    %
 lbfgs> steps:    703    -169.7746323        0.6749117118E-01   61.02%  46.432         0.22683E-03        62.241    %
 lbfgs> steps:    704    -169.7764419        0.8270280025E-01   60.52%  46.453         0.49177E-03        60.728    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    705    -169.7772431        0.5645837618E-01   60.41%  46.423         0.13002E-03        60.173    %
 lbfgs> steps:    706    -169.7775527        0.5892200289E-01   60.33%  46.319         0.10558E-03        59.569    %
 lbfgs> steps:    707    -169.7779003        0.7582131246E-01   60.14%  46.160         0.21854E-03        58.266    %
 lbfgs> steps:    708    -169.7782220        0.1021041940       59.87%  45.988         0.38990E-03        55.934    %
 lbfgs> steps:    709    -169.7793254        0.5409568738E-01   59.85%  45.905         0.24192E-03        54.596    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    710    -169.7799175        0.4912485398E-01   59.89%  45.815         0.14639E-03        53.997    %
 lbfgs> steps:    711    -169.7805206        0.5195618269E-01   60.01%  45.695         0.19808E-03        53.360    %
 lbfgs> steps:    712    -169.7808576        0.9540590437E-01   60.26%  45.565         0.30173E-03        52.445    %
 lbfgs> steps:    713    -169.7814643        0.4146873449E-01   60.24%  45.531         0.69979E-04        52.350    %
 lbfgs> steps:    714    -169.7815620        0.3700832216E-01   60.17%  45.497         0.80864E-04        52.371    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    715    -169.7816443        0.3558131152E-01   60.14%  45.474         0.76938E-04        52.359    %
 lbfgs> steps:    716    -169.7817133        0.4576497459E-01   60.11%  45.508         0.18115E-03        52.401    %
 lbfgs> steps:    717    -169.7819207        0.3320612138E-01   60.13%  45.511         0.64382E-04        52.345    %
 lbfgs> steps:    718    -169.7820377        0.3067520919E-01   60.17%  45.510         0.55081E-04        52.277    %
 lbfgs> steps:    719    -169.7821229        0.3098975971E-01   60.23%  45.527         0.10104E-03        52.139    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    720    -169.7821781        0.3149653399E-01   60.26%  45.558         0.98822E-04        52.001    %
 lbfgs> steps:    721    -169.7822364        0.2769592863E-01   60.26%  45.572         0.60969E-04        51.922    %
 lbfgs> steps:    722    -169.7822271        0.3638993245E-01   60.31%  45.683         0.22137E-03        51.662    %
 lbfgs> steps:    723    -169.7822888        0.3789434154E-01   60.32%  45.682         0.65593E-04        51.604    %
 lbfgs> steps:    724    -169.7823720        0.3042829645E-01   60.32%  45.639         0.49911E-04        51.632    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    725    -169.7823647        0.3004728246E-01   60.33%  45.619         0.99273E-04        51.583    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1364242053E-11    0.9379164112E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    726    -169.7824005        0.2399603734E-01   60.36%  45.648         0.75463E-04        51.487    %
 lbfgs> steps:    727    -169.7824116        0.2466958081E-01   60.42%  45.693         0.93173E-04        51.371    %
 lbfgs> steps:    728    -169.7823688        0.3398366579E-01   60.69%  45.897         0.33947E-03        51.018    %
 lbfgs> steps:    729    -169.7823055        0.5449808011E-01   60.82%  45.915         0.12220E-03        50.920    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    730    -169.7824757        0.3095307503E-01   60.71%  45.814         0.12965E-03        51.019    %
 lbfgs> steps:    731    -169.7825057        0.2703684841E-01   60.72%  45.771         0.58979E-04        51.007    %
 lbfgs> steps:    732    -169.7825198        0.1908942572E-01   60.72%  45.750         0.40187E-04        50.972    %
 lbfgs> steps:    733    -169.7824999        0.2829666001E-01   60.83%  45.788         0.10410E-03        50.852    %
 lbfgs> steps:    734    -169.7825133        0.2150907329E-01   60.86%  45.794         0.34357E-04        50.813    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    735    -169.7824826        0.3041414459E-01   60.98%  45.837         0.10578E-03        50.719    %
 lbfgs> steps:    736    -169.7825099        0.2409458911E-01   61.00%  45.832         0.17179E-04        50.713    %
 lbfgs> steps:    737    -169.7823928        0.4151112496E-01   61.19%  45.879         0.19298E-03        50.561    %
 lbfgs> steps:    738    -169.7824806        0.2395969100E-01   61.16%  45.860         0.25884E-04        50.571    %
 lbfgs> steps:    739    -169.7824730        0.2108801606E-01   61.16%  45.846         0.24022E-04        50.555    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    740    -169.7824572        0.1761383573E-01   61.20%  45.856         0.41260E-04        50.514    %
 lbfgs> steps:    741    -169.7823215        0.2603309060E-01   61.36%  45.943         0.18399E-03        50.333    %
 lbfgs> steps:    742    -169.7823495        0.1868315585E-01   61.33%  45.912         0.37758E-04        50.354    %
 lbfgs> steps:    743    -169.7823836        0.1902280649E-01   61.27%  45.875         0.76403E-04        50.421    %
 lbfgs> steps:    744    -169.7823655        0.1509644939E-01   61.26%  45.869         0.26999E-04        50.413    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    745    -169.7822977        0.1628138282E-01   61.31%  45.903         0.68498E-04        50.343    %
 lbfgs> steps:    746    -169.7821575        0.1949982043E-01   61.38%  45.972         0.10717E-03        50.223    %
 lbfgs> steps:    747    -169.7820312        0.2572007063E-01   61.44%  46.028         0.78345E-04        50.147    %
 lbfgs> steps:    748    -169.7821094        0.1807621115E-01   61.41%  45.992         0.52353E-04        50.212    %
 lbfgs> steps:    749    -169.7821161        0.1897731101E-01   61.41%  45.991         0.42210E-04        50.261    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    750    -169.7821126        0.1485225561E-01   61.40%  45.993         0.31415E-04        50.290    %
 lbfgs> steps:    751    -169.7820432        0.1657330246E-01   61.41%  46.029         0.40865E-04        50.290    %
 lbfgs> steps:    752    -169.7819845        0.1563124701E-01   61.43%  46.062         0.31693E-04        50.281    %
 lbfgs> steps:    753    -169.7816506        0.2389429958E-01   61.55%  46.249         0.16582E-03        50.210    %
 lbfgs> steps:    754    -169.7817153        0.1924776772E-01   61.54%  46.197         0.37217E-04        50.220    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    755    -169.7817076        0.1548098811E-01   61.54%  46.181         0.26332E-04        50.216    %
 lbfgs> steps:    756    -169.7815800        0.1746447611E-01   61.58%  46.221         0.61903E-04        50.192    %
 lbfgs> steps:    757    -169.7814116        0.1584708036E-01   61.62%  46.286         0.76944E-04        50.160    %
 lbfgs> steps:    758    -169.7809742        0.2153358407E-01   61.77%  46.486         0.19265E-03        50.092    %
 lbfgs> steps:    759    -169.7808975        0.2232821110E-01   61.80%  46.518         0.46789E-04        50.087    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    760    -169.7810404        0.2057510084E-01   61.75%  46.447         0.68043E-04        50.117    %
 lbfgs> steps:    761    -169.7808906        0.2636049812E-01   61.74%  46.463         0.74358E-04        50.105    %
 lbfgs> steps:    762    -169.7809301        0.1772079974E-01   61.70%  46.427         0.24966E-04        50.104    %
 lbfgs> steps:    763    -169.7808492        0.2164138667E-01   61.71%  46.442         0.39035E-04        50.090    %
 lbfgs> steps:    764    -169.7807997        0.1836887299E-01   61.68%  46.432         0.25319E-04        50.080    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    765    -169.7804099        0.2543400456E-01   61.59%  46.435         0.14994E-03        50.035    %
 lbfgs> steps:    766    -169.7802619        0.1923640383E-01   61.53%  46.423         0.62288E-04        50.010    %
 lbfgs> steps:    767    -169.7801779        0.2152337728E-01   61.49%  46.405         0.35579E-04        49.992    %
 lbfgs> steps:    768    -169.7801152        0.1890968009E-01   61.46%  46.399         0.24348E-04        49.980    %
 lbfgs> steps:    769    -169.7797602        0.2594447082E-01   61.33%  46.378         0.11876E-03        49.929    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    770    -169.7797895        0.1984504523E-01   61.31%  46.358         0.19891E-04        49.925    %
 lbfgs> steps:    771    -169.7799202        0.2632698962E-01   61.31%  46.318         0.76779E-04        49.935    %
 lbfgs> steps:    772    -169.7798540        0.2039411832E-01   61.26%  46.296         0.30127E-04        49.917    %
 lbfgs> steps:    773    -169.7796793        0.2396389444E-01   61.14%  46.240         0.74238E-04        49.880    %
 lbfgs> steps:    774    -169.7797076        0.1835556300E-01   61.11%  46.217         0.35665E-04        49.875    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    775    -169.7797532        0.2027336192E-01   61.12%  46.211         0.30643E-04        49.886    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    776    -169.7797353        0.1587175577E-01   61.11%  46.203         0.12754E-04        49.884    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    777    -169.7796454        0.2421033299E-01   61.11%  46.210         0.49633E-04        49.900    %
 lbfgs> steps:    778    -169.7796760        0.1609241339E-01   61.11%  46.201         0.13994E-04        49.897    %
 lbfgs> steps:    779    -169.7796891        0.1927033181E-01   61.12%  46.199         0.21943E-04        49.904    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    780    -169.7796685        0.1431388309E-01   61.12%  46.199         0.12076E-04        49.906    %
 lbfgs> steps:    781    -169.7795835        0.1965494410E-01   61.12%  46.212         0.34600E-04        49.920    %
 lbfgs> steps:    782    -169.7795904        0.1529272723E-01   61.13%  46.210         0.12419E-04        49.924    %
 lbfgs> steps:    783    -169.7795626        0.1960966132E-01   61.15%  46.215         0.37935E-04        49.942    %
 lbfgs> steps:    784    -169.7795252        0.1519477439E-01   61.15%  46.219         0.17381E-04        49.949    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    785    -169.7794075        0.1866140832E-01   61.16%  46.236         0.42162E-04        49.969    %
 lbfgs> steps:    786    -169.7793801        0.1565375556E-01   61.17%  46.240         0.17808E-04        49.977    %
 lbfgs> steps:    787    -169.7793060        0.2087049038E-01   61.19%  46.252         0.38789E-04        49.999    %
 lbfgs> steps:    788    -169.7792823        0.1627745702E-01   61.19%  46.253         0.12339E-04        50.003    %
 lbfgs> steps:    789    -169.7788970        0.3187172823E-01   61.22%  46.298         0.11487E-03        50.069    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    790    -169.7790752        0.1933441367E-01   61.18%  46.254         0.55612E-04        50.023    %
 lbfgs> steps:    791    -169.7791471        0.2573645740E-01   61.15%  46.221         0.54657E-04        49.988    %
 lbfgs> steps:    792    -169.7791522        0.1801688192E-01   61.14%  46.214         0.10186E-04        49.982    %
 lbfgs> steps:    793    -169.7790604        0.2414261740E-01   61.13%  46.215         0.25673E-04        49.985    %
 lbfgs> steps:    794    -169.7791248        0.1494214799E-01   61.11%  46.198         0.28389E-04        49.964    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    795    -169.7791514        0.1815860980E-01   61.11%  46.204         0.19798E-04        49.960    %
 lbfgs> steps:    796    -169.7791354        0.1254387046E-01   61.11%  46.203         0.66321E-05        49.958    %
 lbfgs> steps:    797    -169.7790173        0.2389737542E-01   61.13%  46.221         0.30262E-04        49.971    %
 lbfgs> steps:    798    -169.7790728        0.1507956860E-01   61.12%  46.218         0.18755E-04        49.960    %
 lbfgs> steps:    799    -169.7790961        0.1897674945E-01   61.14%  46.235         0.35418E-04        49.949    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    800    -169.7790596        0.1414582425E-01   61.14%  46.239         0.11665E-04        49.947    %
 rwg> NEB coordinates were saved to xyz file "neb.800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.800"
 lbfgs> steps:    801    -169.7788754        0.3692032713E-01   61.15%  46.263         0.43193E-04        60.543    %
 lbfgs> steps:    802    -169.7788254        0.3480843692E-01   61.15%  46.280         0.23094E-04        60.459    %
 lbfgs> steps:    803    -169.7785655        0.3615198277E-01   61.15%  46.366         0.97920E-04        60.127    %
 lbfgs> steps:    804    -169.7783390        0.4772271018E-01   61.09%  46.448         0.89131E-04        59.538    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    805    -169.7783036        0.4597446612E-01   61.00%  46.445         0.37859E-04        59.170    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.8810729923E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    806    -169.7779250        0.7011705197E-01   60.74%  46.430         0.19302E-03        57.484    %
 lbfgs> steps:    807    -169.7776061        0.5753445695E-01   60.53%  46.465         0.25453E-03        55.270    %
 lbfgs> steps:    808    -169.7777125        0.3816527148E-01   60.48%  46.421         0.73744E-04        54.788    %
 lbfgs> steps:    809    -169.7776583        0.4460014204E-01   60.43%  46.332         0.12207E-03        54.176    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    810    -169.7775612        0.4380382418E-01   60.47%  46.237         0.15010E-03        53.628    %
 lbfgs> steps:    811    -169.7773125        0.4834741048E-01   60.64%  46.083         0.26681E-03        53.356    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.3410605132E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    812    -169.7774279        0.3369456620E-01   60.65%  46.023         0.68641E-04        53.135    %
 lbfgs> steps:    813    -169.7775021        0.3020267389E-01   60.55%  45.993         0.49966E-04        52.857    %
 lbfgs> steps:    814    -169.7775029        0.3075303494E-01   60.34%  45.938         0.10938E-03        52.379    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    815    -169.7774627        0.3098850766E-01   60.26%  45.866         0.10096E-03        52.089    %
 lbfgs> steps:    816    -169.7774577        0.2638117047E-01   60.24%  45.810         0.73393E-04        51.905    %
 lbfgs> steps:    817    -169.7773810        0.3163462212E-01   60.27%  45.720         0.15341E-03        51.552    %
 lbfgs> steps:    818    -169.7773976        0.2183860452E-01   60.26%  45.691         0.50790E-04        51.464    %
 lbfgs> steps:    819    -169.7774076        0.2577094076E-01   60.23%  45.697         0.37907E-04        51.448    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    820    -169.7774046        0.2311566518E-01   60.21%  45.692         0.38819E-04        51.385    %
 lbfgs> steps:    821    -169.7773258        0.2776188564E-01   60.11%  45.714         0.12035E-03        51.367    %
 lbfgs> steps:    822    -169.7773473        0.2383342145E-01   60.11%  45.717         0.34595E-04        51.366    %
 lbfgs> steps:    823    -169.7773714        0.2083676975E-01   60.11%  45.719         0.22053E-04        51.362    %
 lbfgs> steps:    824    -169.7773569        0.2209331554E-01   60.12%  45.751         0.67945E-04        51.376    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    825    -169.7773404        0.2534210186E-01   60.11%  45.772         0.41024E-04        51.379    %
 lbfgs> steps:    826    -169.7773554        0.2025551278E-01   60.11%  45.773         0.16377E-04        51.373    %
 lbfgs> steps:    827    -169.7772140        0.3310175803E-01   60.13%  45.850         0.12999E-03        51.404    %
 lbfgs> steps:    828    -169.7772996        0.1994973225E-01   60.12%  45.814         0.36961E-04        51.377    %
 lbfgs> steps:    829    -169.7773049        0.2082362253E-01   60.11%  45.796         0.32320E-04        51.355    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    830    -169.7772944        0.1503869691E-01   60.12%  45.806         0.24382E-04        51.359    %
 lbfgs> steps:    831    -169.7771174        0.3244984326E-01   60.16%  45.894         0.13706E-03        51.421    %
 lbfgs> steps:    832    -169.7771664        0.2277265131E-01   60.14%  45.854         0.37818E-04        51.378    %
 lbfgs> steps:    833    -169.7770965        0.2868654266E-01   60.10%  45.810         0.51957E-04        51.327    %
 lbfgs> steps:    834    -169.7770985        0.1982374138E-01   60.10%  45.813         0.18779E-04        51.326    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    835    -169.7769539        0.3142621142E-01   60.12%  45.854         0.89015E-04        51.354    %
 lbfgs> steps:    836    -169.7769704        0.1952431603E-01   60.09%  45.814         0.37059E-04        51.310    %
 lbfgs> steps:    837    -169.7769720        0.2174025595E-01   60.10%  45.798         0.36613E-04        51.292    %
 lbfgs> steps:    838    -169.7769559        0.1667866019E-01   60.10%  45.802         0.16117E-04        51.291    %
 lbfgs> steps:    839    -169.7766229        0.4439190725E-01   60.19%  45.874         0.15196E-03        51.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    840    -169.7767902        0.2321639381E-01   60.14%  45.816         0.77249E-04        51.288    %
 lbfgs> steps:    841    -169.7767908        0.1837922061E-01   60.12%  45.780         0.43984E-04        51.252    %
 lbfgs> steps:    842    -169.7767572        0.1358524802E-01   60.13%  45.790         0.25361E-04        51.256    %
 lbfgs> steps:    843    -169.7764889        0.3021776726E-01   60.22%  45.861         0.14272E-03        51.297    %
 lbfgs> steps:    844    -169.7765167        0.2222230713E-01   60.20%  45.828         0.35032E-04        51.256    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    845    -169.7763654        0.2411914300E-01   60.18%  45.782         0.71485E-04        51.170    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    846    -169.7763244        0.1798863541E-01   60.20%  45.786         0.26067E-04        51.166    %
 lbfgs> steps:    847    -169.7760669        0.3270238509E-01   60.28%  45.836         0.11843E-03        51.191    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    848    -169.7760942        0.2010984977E-01   60.24%  45.799         0.41288E-04        51.137    %
 lbfgs> steps:    849    -169.7760816        0.1973306947E-01   60.25%  45.789         0.27489E-04        51.114    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    850    -169.7760279        0.1723619040E-01   60.28%  45.798         0.31003E-04        51.113    %
 lbfgs> steps:    851    -169.7758241        0.1790520717E-01   60.38%  45.844         0.11243E-03        51.129    %
 lbfgs> steps:    852    -169.7755466        0.2127155215E-01   60.50%  45.905         0.13990E-03        51.145    %
 lbfgs> steps:    853    -169.7751901        0.2880657222E-01   60.67%  45.984         0.17158E-03        51.173    %
 lbfgs> steps:    854    -169.7752790        0.2269999899E-01   60.65%  45.958         0.36482E-04        51.136    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    855    -169.7753957        0.2169592195E-01   60.60%  45.917         0.74487E-04        51.074    %
 lbfgs> steps:    856    -169.7753824        0.1832668321E-01   60.62%  45.915         0.28249E-04        51.053    %
 lbfgs> steps:    857    -169.7752735        0.2068616280E-01   60.68%  45.943         0.62326E-04        51.045    %
 lbfgs> steps:    858    -169.7751536        0.2183345782E-01   60.75%  45.978         0.75632E-04        51.034    %
 lbfgs> steps:    859    -169.7748586        0.3193134712E-01   60.93%  46.084         0.16943E-03        51.052    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    860    -169.7750324        0.1984549379E-01   60.88%  46.039         0.66757E-04        51.034    %
 lbfgs> steps:    861    -169.7751537        0.2183246311E-01   60.84%  46.013         0.65813E-04        51.026    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.3410605132E-12    0.5400124792E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    862    -169.7752726        0.1807586429E-01   60.79%  45.994         0.74865E-04        51.018    %
 lbfgs> steps:    863    -169.7752918        0.2291557246E-01   60.80%  46.007         0.35004E-04        51.008    %
 lbfgs> steps:    864    -169.7752769        0.1492794986E-01   60.81%  46.007         0.18206E-04        51.005    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    865    -169.7751993        0.2157581337E-01   60.85%  46.027         0.41301E-04        51.005    %
 lbfgs> steps:    866    -169.7752315        0.1429086546E-01   60.84%  46.021         0.23270E-04        50.994    %
 lbfgs> steps:    867    -169.7752275        0.1588645173E-01   60.84%  46.030         0.26155E-04        50.985    %
 lbfgs> steps:    868    -169.7751979        0.1406832676E-01   60.85%  46.039         0.15301E-04        50.978    %
 lbfgs> steps:    869    -169.7749724        0.1892811230E-01   60.94%  46.116         0.91931E-04        50.941    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    870    -169.7749925        0.1560713602E-01   60.94%  46.109         0.15178E-04        50.945    %
 lbfgs> steps:    871    -169.7750097        0.1529123530E-01   60.95%  46.099         0.36286E-04        50.961    %
 lbfgs> steps:    872    -169.7749343        0.1656128048E-01   60.99%  46.124         0.30974E-04        50.956    %
 lbfgs> steps:    873    -169.7748635        0.1295574068E-01   61.03%  46.148         0.27792E-04        50.948    %
 lbfgs> steps:    874    -169.7742687        0.3572091122E-01   61.28%  46.340         0.18913E-03        50.917    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    875    -169.7746119        0.1859261890E-01   61.13%  46.217         0.10642E-03        50.924    %
 lbfgs> steps:    876    -169.7746359        0.2497913685E-01   61.08%  46.178         0.33771E-04        50.918    %
 lbfgs> steps:    877    -169.7746459        0.1556453270E-01   61.08%  46.177         0.77350E-05        50.915    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    878    -169.7742476        0.4697921445E-01   61.22%  46.276         0.10068E-03        50.906    %
 lbfgs> steps:    879    -169.7745508        0.1737530771E-01   61.11%  46.193         0.73447E-04        50.906    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    880    -169.7745579        0.2094630273E-01   61.08%  46.174         0.21802E-04        50.906    %
 lbfgs> steps:    881    -169.7745515        0.1281404539E-01   61.09%  46.178         0.80151E-05        50.903    %
 lbfgs> steps:    882    -169.7743633        0.3455245255E-01   61.16%  46.231         0.53290E-04        50.901    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.3126388037E-12    0.4547473509E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        6 WMINUS and WPLUS=    0.3126388037E-12    0.4547473509E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    883    -169.7744884        0.1535428999E-01   61.11%  46.192         0.36152E-04        50.899    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    884    -169.7744877        0.1765637373E-01   61.09%  46.178         0.20390E-04        50.901    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    885    -169.7744714        0.1229002945E-01   61.10%  46.183         0.77971E-05        50.899    %
 lbfgs> steps:    886    -169.7742629        0.3194355645E-01   61.17%  46.235         0.55717E-04        50.892    %
 lbfgs> steps:    887    -169.7743581        0.1705559574E-01   61.12%  46.200         0.32411E-04        50.889    %
 lbfgs> steps:    888    -169.7743302        0.1770090474E-01   61.08%  46.177         0.35122E-04        50.887    %
 lbfgs> steps:    889    -169.7742944        0.1079778017E-01   61.09%  46.185         0.13926E-04        50.881    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    890    -169.7740874        0.2705996183E-01   61.17%  46.234         0.58715E-04        50.869    %
 lbfgs> steps:    891    -169.7741194        0.1753645091E-01   61.13%  46.211         0.22499E-04        50.867    %
 lbfgs> steps:    892    -169.7739876        0.1937372364E-01   61.09%  46.190         0.48564E-04        50.860    %
 lbfgs> steps:    893    -169.7739188        0.1357376627E-01   61.11%  46.199         0.23535E-04        50.847    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    894    -169.7737270        0.2625146508E-01   61.20%  46.247         0.69716E-04        50.824    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    895    -169.7736934        0.1778858330E-01   61.17%  46.228         0.24014E-04        50.816    %
 lbfgs> steps:    896    -169.7734459        0.1973441149E-01   61.15%  46.215         0.58079E-04        50.795    %
 lbfgs> steps:    897    -169.7733105        0.1688968314E-01   61.17%  46.224         0.35419E-04        50.774    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.5115907697E-12    0.3694822226E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    898    -169.7726945        0.2229618058E-01   61.28%  46.287         0.15606E-03        50.691    %
 lbfgs> steps:    899    -169.7723920        0.1757267477E-01   61.28%  46.280         0.66003E-04        50.662    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    900    -169.7719015        0.2233772175E-01   61.30%  46.282         0.10141E-03        50.628    %
 rwg> NEB coordinates were saved to xyz file "neb.900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.900"
 lbfgs> steps:    901    -169.7720706        0.3396089820E-01   61.28%  46.268         0.37025E-04        58.503    %
 lbfgs> steps:    902    -169.7736350        0.1933471395       60.81%  46.332         0.11176E-02        58.127    %
 lbfgs> steps:    903    -169.7731589        0.3901703946E-01   61.10%  46.171         0.85231E-03        58.379    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    904    -169.7730537        0.3602926341E-01   61.08%  46.149         0.26210E-04        58.340    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    905    -169.7729734        0.3449630086E-01   61.04%  46.125         0.22607E-04        58.261    %
 lbfgs> steps:    906    -169.7728842        0.3496895713E-01   60.90%  46.067         0.62454E-04        57.791    %
 lbfgs> steps:    907    -169.7727562        0.4354482617E-01   60.40%  45.888         0.28443E-03        55.980    %
 lbfgs> steps:    908    -169.7722960        0.9600595184E-01   60.13%  45.786         0.36974E-03        53.595    %
 lbfgs> steps:    909    -169.7730214        0.4407274229E-01   60.11%  45.773         0.67043E-04        53.397    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    910    -169.7734256        0.3642713683E-01   60.11%  45.767         0.15322E-03        52.777    %
 lbfgs> steps:    911    -169.7737022        0.3932331908E-01   60.16%  45.747         0.18353E-03        52.021    %
 lbfgs> steps:    912    -169.7741491        0.7161782023E-01   60.64%  45.686         0.46551E-03        50.952    %
 lbfgs> steps:    913    -169.7744937        0.2949771302E-01   60.61%  45.619         0.59094E-04        50.749    %
 lbfgs> steps:    914    -169.7744132        0.2895941794E-01   60.50%  45.554         0.68054E-04        50.544    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    915    -169.7743546        0.2717769128E-01   60.43%  45.480         0.72739E-04        50.189    %
 lbfgs> steps:    916    -169.7743497        0.3538334563E-01   60.50%  45.376         0.16693E-03        49.511    %
 lbfgs> steps:    917    -169.7744556        0.2445503611E-01   60.58%  45.345         0.63932E-04        49.305    %
 lbfgs> steps:    918    -169.7745796        0.2906729446E-01   60.75%  45.317         0.10230E-03        49.029    %
 lbfgs> steps:    919    -169.7746693        0.2495790737E-01   60.83%  45.295         0.67025E-04        48.848    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.9379164112E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    920    -169.7748374        0.2694635426E-01   61.06%  45.262         0.17408E-03        48.399    %
 lbfgs> steps:    921    -169.7748626        0.2196843595E-01   61.02%  45.261         0.29314E-04        48.355    %
 lbfgs> steps:    922    -169.7748229        0.2259223852E-01   60.88%  45.273         0.46621E-04        48.420    %
 lbfgs> steps:    923    -169.7747632        0.2266165798E-01   60.77%  45.296         0.56006E-04        48.503    %
 lbfgs> steps:    924    -169.7746685        0.2325305772E-01   60.61%  45.338         0.88548E-04        48.604    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    925    -169.7746546        0.1940864672E-01   60.56%  45.353         0.41187E-04        48.628    %
 lbfgs> steps:    926    -169.7745551        0.2395338206E-01   60.46%  45.408         0.10195E-03        48.714    %
 lbfgs> steps:    927    -169.7745594        0.2224703911E-01   60.48%  45.401         0.33481E-04        48.677    %
 lbfgs> steps:    928    -169.7745523        0.1950502086E-01   60.51%  45.391         0.44649E-04        48.626    %
 lbfgs> steps:    929    -169.7744872        0.2096141223E-01   60.51%  45.409         0.67276E-04        48.593    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    930    -169.7744695        0.1774885858E-01   60.51%  45.420         0.25969E-04        48.593    %
 lbfgs> steps:    931    -169.7744310        0.1944399887E-01   60.52%  45.443         0.35696E-04        48.607    %
 lbfgs> steps:    932    -169.7743481        0.1996009709E-01   60.53%  45.473         0.53205E-04        48.625    %
 lbfgs> steps:    933    -169.7742511        0.1935422695E-01   60.53%  45.500         0.51328E-04        48.627    %
 lbfgs> steps:    934    -169.7742024        0.1740647227E-01   60.54%  45.515         0.26794E-04        48.620    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    935    -169.7737860        0.2674116868E-01   60.59%  45.660         0.17635E-03        48.592    %
 lbfgs> steps:    936    -169.7739619        0.2348681417E-01   60.59%  45.583         0.75877E-04        48.569    %
 lbfgs> steps:    937    -169.7740794        0.2020064788E-01   60.58%  45.514         0.76444E-04        48.534    %
 lbfgs> steps:    938    -169.7740111        0.1230636069E-01   60.59%  45.540         0.38452E-04        48.532    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    939    -169.7736479        0.2943813014E-01   60.64%  45.670         0.14246E-03        48.526    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    940    -169.7738522        0.1876876467E-01   60.63%  45.584         0.87453E-04        48.513    %
 lbfgs> steps:    941    -169.7738060        0.3096913169E-01   60.63%  45.550         0.45265E-04        48.482    %
 lbfgs> steps:    942    -169.7738289        0.1436280566E-01   60.63%  45.559         0.20458E-04        48.483    %
 lbfgs> steps:    943    -169.7736721        0.2586833613E-01   60.66%  45.621         0.68370E-04        48.488    %
 lbfgs> steps:    944    -169.7737232        0.1462995864E-01   60.66%  45.592         0.30292E-04        48.472    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    945    -169.7736646        0.1650481996E-01   60.68%  45.593         0.24033E-04        48.448    %
 lbfgs> steps:    946    -169.7735867        0.1521156731E-01   60.70%  45.611         0.25357E-04        48.430    %
 lbfgs> steps:    947    -169.7732957        0.1911741308E-01   60.80%  45.678         0.91277E-04        48.379    %
 lbfgs> steps:    948    -169.7730097        0.2141803972E-01   60.88%  45.716         0.76901E-04        48.295    %
 lbfgs> steps:    949    -169.7729612        0.1409541827E-01   60.89%  45.717         0.16073E-04        48.269    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    950    -169.7722792        0.3870508528E-01   61.05%  45.817         0.15541E-03        48.106    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    951    -169.7727243        0.1823607348E-01   60.95%  45.743         0.10052E-03        48.194    %
 lbfgs> steps:    952    -169.7727795        0.2120207009E-01   60.93%  45.729         0.28666E-04        48.211    %
 lbfgs> steps:    953    -169.7727574        0.1343280498E-01   60.94%  45.730         0.95608E-05        48.198    %
 lbfgs> steps:    954    -169.7722169        0.4203115879E-01   61.05%  45.794         0.10936E-03        48.079    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       14 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       15 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      484 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    955    -169.7725815        0.1790077874E-01   60.98%  45.747         0.71840E-04        48.149    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    956    -169.7726640        0.1793843714E-01   60.96%  45.732         0.37606E-04        48.178    %
 lbfgs> steps:    957    -169.7726169        0.1313214563E-01   60.97%  45.736         0.11731E-04        48.163    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    958    -169.7718530        0.4621725940E-01   61.13%  45.814         0.14001E-03        48.001    %
 lbfgs> steps:    959    -169.7723182        0.2082634416E-01   61.03%  45.761         0.83648E-04        48.088    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    960    -169.7724381        0.1607039150E-01   60.97%  45.735         0.50521E-04        48.119    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    961    -169.7723410        0.1090040384E-01   61.00%  45.746         0.23618E-04        48.090    %
 lbfgs> steps:    962    -169.7720346        0.2226361597E-01   61.08%  45.784         0.63562E-04        48.016    %
 lbfgs> steps:    963    -169.7720796        0.1706983473E-01   61.06%  45.774         0.19537E-04        48.024    %
 lbfgs> steps:    964    -169.7720082        0.1699171720E-01   61.03%  45.768         0.50777E-04        48.005    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    965    -169.7718625        0.1401369484E-01   61.06%  45.779         0.28568E-04        47.966    %
 lbfgs> steps:    966    -169.7711667        0.2538680080E-01   61.21%  45.844         0.13258E-03        47.810    %
 lbfgs> steps:    967    -169.7712077        0.1777604618E-01   61.17%  45.826         0.35163E-04        47.814    %
 lbfgs> steps:    968    -169.7709511        0.1969224278E-01   61.16%  45.829         0.66323E-04        47.778    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:    969    -169.7708255        0.1450137606E-01   61.19%  45.836         0.24927E-04        47.750    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    970    -169.7706003        0.1487984579E-01   61.23%  45.852         0.41883E-04        47.710    %
 lbfgs> steps:    971    -169.7703559        0.1705982495E-01   61.28%  45.869         0.46863E-04        47.667    %
 lbfgs> steps:    972    -169.7696417        0.1785941440E-01   61.39%  45.906         0.12690E-03        47.552    %
 lbfgs> steps:    973    -169.7694950        0.1691940789E-01   61.41%  45.914         0.26350E-04        47.530    %
 lbfgs> steps:    974    -169.7691588        0.1648558350E-01   61.46%  45.935         0.59672E-04        47.479    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    975    -169.7689982        0.1603619318E-01   61.49%  45.946         0.28679E-04        47.457    %
 lbfgs> steps:    976    -169.7687766        0.1598013840E-01   61.53%  45.964         0.40015E-04        47.431    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    977    -169.7685786        0.1575558476E-01   61.57%  45.982         0.36197E-04        47.410    %
 lbfgs> steps:    978    -169.7683489        0.1590825908E-01   61.61%  46.004         0.42100E-04        47.389    %
 lbfgs> steps:    979    -169.7681387        0.1637598667E-01   61.65%  46.027         0.39127E-04        47.370    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    980    -169.7680092        0.1602674074E-01   61.68%  46.041         0.24631E-04        47.360    %
 lbfgs> steps:    981    -169.7676520        0.1615920240E-01   61.75%  46.084         0.67806E-04        47.336    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5968558980E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:    982    -169.7674499        0.1680209350E-01   61.80%  46.113         0.39808E-04        47.327    %
 lbfgs> steps:    983    -169.7673367        0.1658169469E-01   61.83%  46.129         0.22507E-04        47.323    %
 lbfgs> steps:    984    -169.7665357        0.1821211336E-01   62.03%  46.254         0.15715E-03        47.305    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    985    -169.7664087        0.1871357583E-01   62.07%  46.280         0.29466E-04        47.312    %
 lbfgs> steps:    986    -169.7661430        0.2278597383E-01   62.17%  46.342         0.75222E-04        47.349    %
 lbfgs> steps:    987    -169.7656129        0.4085205332E-01   62.38%  46.515         0.19121E-03        47.467    %
 lbfgs> steps:    988    -169.7663107        0.4939307633E-01   62.20%  46.421         0.14278E-03        47.487    %
 lbfgs> steps:    989    -169.7675966        0.4845387973E-01   61.86%  46.169         0.25745E-03        47.489    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    990    -169.7688337        0.4528226901E-01   61.42%  45.894         0.31206E-03        47.438    %
 lbfgs> steps:    991    -169.7689042        0.1986443993E-01   61.38%  45.862         0.41569E-04        47.403    %
 lbfgs> steps:    992    -169.7687982        0.2016963935E-01   61.41%  45.877         0.24923E-04        47.402    %
 lbfgs> steps:    993    -169.7679624        0.1784613755E-01   61.66%  46.001         0.19008E-03        47.401    %
 lbfgs> steps:    994    -169.7669983        0.2660770117E-01   61.90%  46.165         0.19804E-03        47.414    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:    995    -169.7675146        0.1357296342E-01   61.77%  46.073         0.10331E-03        47.412    %
 lbfgs> steps:    996    -169.7672882        0.2155641041E-01   61.83%  46.114         0.45156E-04        47.422    %
 lbfgs> steps:    997    -169.7673267        0.1370719563E-01   61.82%  46.107         0.94990E-05        47.424    %
 lbfgs> steps:    998    -169.7670043        0.3139929118E-01   61.89%  46.156         0.58770E-04        47.445    %
 lbfgs> steps:    999    -169.7672167        0.1639592008E-01   61.85%  46.123         0.37786E-04        47.442    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1000    -169.7671990        0.2362243122E-01   61.84%  46.117         0.24730E-04        47.453    %
 rwg> NEB coordinates were saved to xyz file "neb.1000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1000"
 lbfgs> steps:   1001    -169.7672178        0.3939049964E-01   61.83%  46.110         0.92754E-05        58.775    %
 lbfgs> steps:   1002    -169.7671630        0.5607053712E-01   61.76%  46.072         0.57388E-04        58.688    %
 lbfgs> steps:   1003    -169.7672938        0.4676214952E-01   61.73%  46.051         0.19847E-04        58.653    %
 lbfgs> steps:   1004    -169.7674684        0.5014374399E-01   61.57%  45.958         0.79752E-04        58.395    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1005    -169.7675806        0.4837980588E-01   61.37%  45.844         0.76343E-04        58.074    %
 lbfgs> steps:   1006    -169.7675396        0.9501263460E-01   59.90%  45.159         0.58927E-03        55.442    %
 lbfgs> steps:   1007    -169.7681449        0.4195180031E-01   59.53%  45.011         0.18525E-03        54.493    %
 lbfgs> steps:   1008    -169.7682377        0.4111482444E-01   59.59%  45.038         0.58698E-04        54.277    %
 lbfgs> steps:   1009    -169.7682308        0.5878783188E-01   59.80%  45.175         0.18957E-03        53.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1010    -169.7682452        0.8234972367E-01   59.94%  45.236         0.33607E-03        52.199    %
 lbfgs> steps:   1011    -169.7688973        0.4827059905E-01   59.97%  45.163         0.26950E-03        51.801    %
 lbfgs> steps:   1012    -169.7692329        0.3163050703E-01   59.89%  45.056         0.10027E-03        51.652    %
 lbfgs> steps:   1013    -169.7694168        0.2925917095E-01   59.84%  44.992         0.62427E-04        51.462    %
 lbfgs> steps:   1014    -169.7697327        0.2947206181E-01   59.78%  44.907         0.12622E-03        51.075    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1015    -169.7700164        0.4441363283E-01   59.71%  44.881         0.17722E-03        50.704    %
 lbfgs> steps:   1016    -169.7701669        0.2640378426E-01   59.72%  44.899         0.37637E-04        50.677    %
 lbfgs> steps:   1017    -169.7701359        0.3891730742E-01   59.81%  44.985         0.90840E-04        50.721    %
 lbfgs> steps:   1018    -169.7702977        0.2933293448E-01   59.80%  44.996         0.59083E-04        50.724    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1019    -169.7705857        0.3585527421E-01   59.90%  45.122         0.19286E-03        50.796    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1020    -169.7706444        0.2934776420E-01   59.94%  45.145         0.35836E-04        50.757    %
 lbfgs> steps:   1021    -169.7706573        0.2932305525E-01   60.02%  45.190         0.69508E-04        50.677    %
 lbfgs> steps:   1022    -169.7706861        0.2737667527E-01   60.10%  45.258         0.71943E-04        50.676    %
 lbfgs> steps:   1023    -169.7707437        0.2754470558E-01   60.27%  45.428         0.13994E-03        50.720    %
 lbfgs> steps:   1024    -169.7708572        0.2974511044E-01   60.38%  45.502         0.66603E-04        50.732    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1025    -169.7710877        0.3220101588E-01   60.51%  45.556         0.95265E-04        50.651    %
 lbfgs> steps:   1026    -169.7714018        0.4985312058E-01   60.82%  45.786         0.23069E-03        50.542    %
 lbfgs> steps:   1027    -169.7716298        0.3294597851E-01   60.81%  45.740         0.73065E-04        50.543    %
 lbfgs> steps:   1028    -169.7717093        0.2736384585E-01   60.78%  45.669         0.62828E-04        50.553    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.4831690603E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1029    -169.7718385        0.2536542759E-01   60.82%  45.673         0.54866E-04        50.565    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1030    -169.7720590        0.2690336097E-01   60.95%  45.753         0.89201E-04        50.580    %
 lbfgs> steps:   1031    -169.7723115        0.2896486297E-01   61.14%  45.873         0.10182E-03        50.593    %
 lbfgs> steps:   1032    -169.7728568        0.4070871096E-01   61.71%  46.270         0.30278E-03        50.762    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1033    -169.7728346        0.3836098483E-01   61.55%  46.117         0.10275E-03        50.661    %
 lbfgs> steps:   1034    -169.7728391        0.2240203922E-01   61.49%  46.049         0.50953E-04        50.641    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1035    -169.7729628        0.2327326792E-01   61.58%  46.093         0.66703E-04        50.683    %
 lbfgs> steps:   1036    -169.7732601        0.2589927607E-01   61.81%  46.252         0.15343E-03        50.794    %
 lbfgs> steps:   1037    -169.7736589        0.5224897728E-01   62.15%  46.508         0.24146E-03        50.921    %
 lbfgs> steps:   1038    -169.7737456        0.2557614305E-01   62.06%  46.399         0.81682E-04        50.849    %
 lbfgs> steps:   1039    -169.7739232        0.3213878916E-01   62.15%  46.434         0.74234E-04        50.852    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1040    -169.7740318        0.2425063505E-01   62.17%  46.432         0.52347E-04        50.846    %
 lbfgs> steps:   1041    -169.7743790        0.3638064520E-01   62.36%  46.589         0.18987E-03        50.984    %
 lbfgs> steps:   1042    -169.7744327        0.2597272530E-01   62.34%  46.545         0.45181E-04        50.944    %
 lbfgs> steps:   1043    -169.7745885        0.2941724972E-01   62.42%  46.559         0.72848E-04        50.955    %
 lbfgs> steps:   1044    -169.7747925        0.2694153711E-01   62.51%  46.606         0.79078E-04        50.991    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1045    -169.7749886        0.2342400685E-01   62.60%  46.648         0.79671E-04        51.030    %
 lbfgs> steps:   1046    -169.7751800        0.2630989832E-01   62.70%  46.707         0.86044E-04        51.080    %
 lbfgs> steps:   1047    -169.7754434        0.2871021790E-01   62.84%  46.778         0.12632E-03        51.154    %
 lbfgs> steps:   1048    -169.7754499        0.2318374570E-01   62.82%  46.753         0.38037E-04        51.151    %
 lbfgs> steps:   1049    -169.7754183        0.1885758355E-01   62.79%  46.737         0.24891E-04        51.139    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1050    -169.7755104        0.2761255192E-01   62.85%  46.773         0.65767E-04        51.182    %
 lbfgs> steps:   1051    -169.7754909        0.2307647536E-01   62.83%  46.767         0.39231E-04        51.178    %
 lbfgs> steps:   1052    -169.7755058        0.2074573331E-01   62.85%  46.788         0.55689E-04        51.193    %
 lbfgs> steps:   1053    -169.7755750        0.1933030837E-01   62.89%  46.820         0.41130E-04        51.221    %
 lbfgs> steps:   1054    -169.7758738        0.2825970728E-01   63.10%  47.003         0.20145E-03        51.377    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1055    -169.7759528        0.2717442666E-01   63.14%  46.999         0.40635E-04        51.391    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1056    -169.7759897        0.2042195220E-01   63.14%  46.978         0.30175E-04        51.387    %
 lbfgs> steps:   1057    -169.7761681        0.2746455173E-01   63.28%  47.053         0.12286E-03        51.475    %
 lbfgs> steps:   1058    -169.7762027        0.1985458658E-01   63.28%  47.048         0.21195E-04        51.477    %
 lbfgs> steps:   1059    -169.7762672        0.2363644318E-01   63.34%  47.080         0.49447E-04        51.513    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1060    -169.7763758        0.2479335538E-01   63.42%  47.133         0.78579E-04        51.572    %
 lbfgs> steps:   1061    -169.7764934        0.3340733712E-01   63.55%  47.220         0.14636E-03        51.674    %
 lbfgs> steps:   1062    -169.7764803        0.2118049066E-01   63.49%  47.170         0.53094E-04        51.628    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1063    -169.7764738        0.2245118017E-01   63.48%  47.161         0.23613E-04        51.622    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1064    -169.7764427        0.2033246443E-01   63.45%  47.143         0.30618E-04        51.603    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1065    -169.7764005        0.1907723852E-01   63.42%  47.137         0.51029E-04        51.592    %
 lbfgs> steps:   1066    -169.7763992        0.1725537737E-01   63.42%  47.148         0.24053E-04        51.601    %
 lbfgs> steps:   1067    -169.7764114        0.1839220756E-01   63.44%  47.172         0.28742E-04        51.623    %
 lbfgs> steps:   1068    -169.7764346        0.1950941249E-01   63.49%  47.236         0.69471E-04        51.683    %
 lbfgs> steps:   1069    -169.7764421        0.2838121741E-01   63.57%  47.324         0.86331E-04        51.764    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1070    -169.7764669        0.1985347639E-01   63.56%  47.301         0.24301E-04        51.748    %
 lbfgs> steps:   1071    -169.7764749        0.1937457457E-01   63.57%  47.306         0.24433E-04        51.757    %
 lbfgs> steps:   1072    -169.7764798        0.1737985225E-01   63.59%  47.322         0.27168E-04        51.774    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.6536993169E-12    0.5968558980E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1073    -169.7764736        0.2177352279E-01   63.65%  47.394         0.77336E-04        51.837    %
 lbfgs> steps:   1074    -169.7764817        0.1994631389E-01   63.67%  47.418         0.28288E-04        51.861    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1075    -169.7764929        0.2066540687E-01   63.70%  47.434         0.22717E-04        51.882    %
 lbfgs> steps:   1076    -169.7764909        0.2166607823E-01   63.76%  47.489         0.65704E-04        51.946    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1077    -169.7764569        0.2798687785E-01   63.81%  47.540         0.77388E-04        52.012    %
 lbfgs> steps:   1078    -169.7764707        0.1918329155E-01   63.79%  47.516         0.20148E-04        51.998    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1079    -169.7764473        0.2412067780E-01   63.80%  47.508         0.38682E-04        52.004    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1080    -169.7764395        0.1959929870E-01   63.78%  47.487         0.20872E-04        51.992    %
 lbfgs> steps:   1081    -169.7764185        0.2174614528E-01   63.77%  47.470         0.28746E-04        51.983    %
 lbfgs> steps:   1082    -169.7764110        0.1794625730E-01   63.77%  47.466         0.12845E-04        51.983    %
 lbfgs> steps:   1083    -169.7763686        0.2291175145E-01   63.78%  47.470         0.41164E-04        51.998    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       13 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1084    -169.7763500        0.1719030765E-01   63.77%  47.458         0.18216E-04        51.990    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1085    -169.7763191        0.2099876235E-01   63.76%  47.454         0.25616E-04        51.990    %
 lbfgs> steps:   1086    -169.7763037        0.1667840800E-01   63.77%  47.455         0.14570E-04        51.994    %
 lbfgs> steps:   1087    -169.7762059        0.2483453004E-01   63.79%  47.478         0.60829E-04        52.023    %
 lbfgs> steps:   1088    -169.7762050        0.1761050806E-01   63.78%  47.468         0.10615E-04        52.015    %
 lbfgs> steps:   1089    -169.7761929        0.2366232237E-01   63.77%  47.460         0.23185E-04        52.006    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1090    -169.7761721        0.1833499830E-01   63.77%  47.462         0.16463E-04        52.009    %
 lbfgs> steps:   1091    -169.7760488        0.2495182892E-01   63.78%  47.483         0.61504E-04        52.028    %
 lbfgs> steps:   1092    -169.7760407        0.1821033088E-01   63.77%  47.471         0.19390E-04        52.014    %
 lbfgs> steps:   1093    -169.7760383        0.2663969644E-01   63.75%  47.457         0.36137E-04        51.998    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1094    -169.7760221        0.1994707022E-01   63.75%  47.457         0.14389E-04        51.997    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1095    -169.7759018        0.2653851062E-01   63.74%  47.468         0.51067E-04        52.004    %
 lbfgs> steps:   1096    -169.7759032        0.1949685731E-01   63.71%  47.452         0.25458E-04        51.983    %
 lbfgs> steps:   1097    -169.7758904        0.2952776715E-01   63.69%  47.440         0.52238E-04        51.955    %
 lbfgs> steps:   1098    -169.7758796        0.1892109827E-01   63.68%  47.437         0.18676E-04        51.956    %
 lbfgs> steps:   1099    -169.7757866        0.2526959927E-01   63.68%  47.443         0.39285E-04        51.966    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1100    -169.7758045        0.1698357685E-01   63.66%  47.431         0.21875E-04        51.949    %
 rwg> NEB coordinates were saved to xyz file "neb.1100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1100"
 lbfgs> steps:   1101    -169.7758169        0.3160731003E-01   63.65%  47.429         0.31446E-04        57.809    %
 lbfgs> steps:   1102    -169.7757876        0.3109924423E-01   63.63%  47.426         0.14574E-04        57.746    %
 lbfgs> steps:   1103    -169.7749571        0.4436968473E-01   63.30%  47.464         0.26249E-03        56.563    %
 lbfgs> steps:   1104    -169.7749819        0.4791328968E-01   63.31%  47.437         0.72424E-04        56.247    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1105    -169.7751124        0.3673979324E-01   63.35%  47.406         0.70240E-04        56.311    %
 lbfgs> steps:   1106    -169.7750479        0.3526985904E-01   63.34%  47.387         0.11778E-03        55.980    %
 lbfgs> steps:   1107    -169.7747398        0.2873123358E-01   63.25%  47.367         0.10991E-03        55.105    %
 lbfgs> steps:   1108    -169.7739478        0.4451252053E-01   63.19%  47.359         0.24946E-03        53.832    %
 lbfgs> steps:   1109    -169.7736638        0.3275172461E-01   63.17%  47.319         0.13465E-03        53.533    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.4547473509E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=    0.4547473509E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1110    -169.7731969        0.4008230762E-01   63.28%  47.268         0.19078E-03        53.535    %
 lbfgs> steps:   1111    -169.7732376        0.3026798299E-01   63.26%  47.229         0.37833E-04        53.318    %
 lbfgs> steps:   1112    -169.7732565        0.3417076188E-01   63.17%  47.170         0.10098E-03        52.751    %
 lbfgs> steps:   1113    -169.7731633        0.2435399582E-01   63.16%  47.139         0.49780E-04        52.604    %
 lbfgs> steps:   1114    -169.7730450        0.2979360803E-01   63.18%  47.113         0.51925E-04        52.460    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1115    -169.7729944        0.2854631220E-01   63.16%  47.090         0.41055E-04        52.324    %
 lbfgs> steps:   1116    -169.7726404        0.3602550797E-01   63.14%  47.012         0.18774E-03        52.261    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1117    -169.7726740        0.2927106363E-01   63.13%  46.995         0.45220E-04        52.212    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.4263256415E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1118    -169.7726553        0.2432735458E-01   63.14%  46.986         0.35234E-04        52.092    %
 lbfgs> steps:   1119    -169.7726118        0.2706266680E-01   63.17%  47.004         0.68113E-04        51.955    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1120    -169.7725219        0.2341319524E-01   63.18%  46.997         0.50856E-04        51.901    %
 lbfgs> steps:   1121    -169.7724913        0.2239077737E-01   63.19%  46.992         0.28611E-04        51.886    %
 lbfgs> steps:   1122    -169.7723189        0.3034159609E-01   63.26%  46.996         0.10316E-03        51.826    %
 lbfgs> steps:   1123    -169.7721378        0.3041582009E-01   63.30%  46.987         0.11528E-03        51.764    %
 lbfgs> steps:   1124    -169.7719675        0.2788386022E-01   63.33%  46.981         0.11104E-03        51.692    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1125    -169.7718877        0.2652916273E-01   63.32%  46.972         0.63494E-04        51.622    %
 lbfgs> steps:   1126    -169.7718804        0.2388241150E-01   63.31%  46.964         0.29713E-04        51.571    %
 lbfgs> steps:   1127    -169.7717924        0.2816653027E-01   63.29%  46.974         0.94440E-04        51.441    %
 lbfgs> steps:   1128    -169.7718488        0.2712870116E-01   63.26%  46.977         0.53419E-04        51.397    %
 lbfgs> steps:   1129    -169.7719369        0.2230792045E-01   63.26%  46.972         0.40771E-04        51.412    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1130    -169.7720361        0.2573237732E-01   63.27%  46.992         0.83246E-04        51.441    %
 lbfgs> steps:   1131    -169.7720116        0.1847193461E-01   63.27%  46.986         0.34317E-04        51.415    %
 lbfgs> steps:   1132    -169.7719857        0.1675826615E-01   63.28%  46.993         0.23817E-04        51.401    %
 lbfgs> steps:   1133    -169.7719403        0.1862972993E-01   63.31%  47.024         0.42971E-04        51.382    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2842170943E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1134    -169.7718754        0.2225480739E-01   63.36%  47.083         0.63100E-04        51.366    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.6821210263E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1135    -169.7717657        0.2526810424E-01   63.42%  47.174         0.93809E-04        51.341    %
 lbfgs> steps:   1136    -169.7716936        0.2458320255E-01   63.45%  47.231         0.65214E-04        51.323    %
 lbfgs> steps:   1137    -169.7716304        0.2304198778E-01   63.50%  47.282         0.60566E-04        51.307    %
 lbfgs> steps:   1138    -169.7713652        0.3133850947E-01   63.66%  47.477         0.19365E-03        51.301    %
 lbfgs> steps:   1139    -169.7713833        0.3252044529E-01   63.66%  47.446         0.50577E-04        51.263    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1140    -169.7715722        0.3014080174E-01   63.46%  47.227         0.17926E-03        51.216    %
 lbfgs> steps:   1141    -169.7715133        0.4222824706E-01   63.46%  47.221         0.50167E-04        51.190    %
 lbfgs> steps:   1142    -169.7716088        0.2160808787E-01   63.46%  47.211         0.24282E-04        51.196    %
 lbfgs> steps:   1143    -169.7714470        0.4038228404E-01   63.57%  47.328         0.10209E-03        51.213    %
 lbfgs> steps:   1144    -169.7715779        0.1709544647E-01   63.49%  47.241         0.65794E-04        51.184    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1145    -169.7715375        0.2589412546E-01   63.51%  47.259         0.32540E-04        51.169    %
 lbfgs> steps:   1146    -169.7715410        0.1867093273E-01   63.52%  47.261         0.71272E-05        51.166    %
 lbfgs> steps:   1147    -169.7713128        0.4645556724E-01   63.59%  47.345         0.84656E-04        51.155    %
 lbfgs> steps:   1148    -169.7714667        0.2142459242E-01   63.54%  47.285         0.48277E-04        51.132    %
 lbfgs> steps:   1149    -169.7714142        0.2529891744E-01   63.52%  47.270         0.41683E-04        51.094    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1150    -169.7713891        0.2023016820E-01   63.52%  47.275         0.18706E-04        51.078    %
 lbfgs> steps:   1151    -169.7706264        0.6104424498E-01   63.60%  47.418         0.27338E-03        50.897    %
 lbfgs> steps:   1152    -169.7709928        0.2859149418E-01   63.52%  47.323         0.87697E-04        50.905    %
 lbfgs> steps:   1153    -169.7709707        0.2295606065E-01   63.46%  47.267         0.43195E-04        50.861    %
 lbfgs> steps:   1154    -169.7709107        0.1606115316E-01   63.48%  47.285         0.36909E-04        50.833    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1155    -169.7706057        0.3380753184E-01   63.53%  47.371         0.14362E-03        50.768    %
 lbfgs> steps:   1156    -169.7706362        0.2520495612E-01   63.50%  47.331         0.24166E-04        50.744    %
 lbfgs> steps:   1157    -169.7704978        0.2767297248E-01   63.44%  47.269         0.81723E-04        50.660    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.4831690603E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1158    -169.7704080        0.2186775450E-01   63.44%  47.276         0.52511E-04        50.619    %
 lbfgs> steps:   1159    -169.7698369        0.4034718831E-01   63.51%  47.374         0.26416E-03        50.474    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1160    -169.7699067        0.2565337186E-01   63.46%  47.314         0.38665E-04        50.442    %
 lbfgs> steps:   1161    -169.7699485        0.2891865682E-01   63.44%  47.268         0.41159E-04        50.442    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1162    -169.7698874        0.2461593574E-01   63.45%  47.271         0.44232E-04        50.417    %
 lbfgs> steps:   1163    -169.7697929        0.1929082285E-01   63.48%  47.285         0.69389E-04        50.385    %
 lbfgs> steps:   1164    -169.7690769        0.4281760996E-01   63.67%  47.445         0.41816E-03        50.240    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1165    -169.7693784        0.2786492345E-01   63.55%  47.300         0.13228E-03        50.220    %
 lbfgs> steps:   1166    -169.7698317        0.2971304800E-01   63.42%  47.136         0.24137E-03        50.286    %
 lbfgs> steps:   1167    -169.7700816        0.2188266812E-01   63.38%  47.075         0.12241E-03        50.339    %
 lbfgs> steps:   1168    -169.7701487        0.2590689624E-01   63.44%  47.105         0.39679E-04        50.368    %
 lbfgs> steps:   1169    -169.7702276        0.2280990348E-01   63.48%  47.125         0.39093E-04        50.394    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1170    -169.7701261        0.3019908013E-01   63.64%  47.300         0.14682E-03        50.436    %
 lbfgs> steps:   1171    -169.7700919        0.2124280798E-01   63.63%  47.278         0.49315E-04        50.404    %
 lbfgs> steps:   1172    -169.7699750        0.2019244829E-01   63.66%  47.290         0.71315E-04        50.376    %
 lbfgs> steps:   1173    -169.7698171        0.2029278141E-01   63.75%  47.356         0.10156E-03        50.366    %
 lbfgs> steps:   1174    -169.7696720        0.1935552039E-01   63.83%  47.428         0.96174E-04        50.368    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1175    -169.7695090        0.2153146747E-01   63.95%  47.520         0.10842E-03        50.376    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.5968558980E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1176    -169.7690282        0.2829376649E-01   64.27%  47.788         0.30381E-03        50.422    %
 lbfgs> steps:   1177    -169.7691877        0.3047564657E-01   64.21%  47.697         0.94812E-04        50.396    %
 lbfgs> steps:   1178    -169.7695930        0.2834587063E-01   63.92%  47.444         0.28038E-03        50.365    %
 lbfgs> steps:   1179    -169.7695913        0.2827292463E-01   63.88%  47.411         0.36239E-04        50.346    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1180    -169.7695307        0.1574687462E-01   63.94%  47.455         0.59699E-04        50.346    %
 lbfgs> steps:   1181    -169.7693415        0.2703358048E-01   64.06%  47.549         0.11745E-03        50.353    %
 lbfgs> steps:   1182    -169.7694129        0.1608573725E-01   64.00%  47.498         0.48290E-04        50.340    %
 lbfgs> steps:   1183    -169.7693662        0.1701387686E-01   64.00%  47.495         0.23378E-04        50.329    %
 lbfgs> steps:   1184    -169.7693007        0.1579601400E-01   64.02%  47.511         0.35378E-04        50.321    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1185    -169.7690632        0.1820284582E-01   64.11%  47.573         0.12761E-03        50.302    %
 lbfgs> steps:   1186    -169.7686749        0.2258100591E-01   64.22%  47.644         0.19539E-03        50.260    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1187    -169.7684318        0.2222859772E-01   64.27%  47.672         0.12458E-03        50.225    %
 lbfgs> steps:   1188    -169.7682089        0.2219303864E-01   64.31%  47.689         0.11326E-03        50.187    %
 lbfgs> steps:   1189    -169.7673326        0.2836968671E-01   64.46%  47.764         0.43800E-03        50.076    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1190    -169.7674613        0.2999269447E-01   64.38%  47.691         0.86877E-04        50.058    %
 lbfgs> steps:   1191    -169.7678756        0.2580964109E-01   64.27%  47.617         0.20921E-03        50.085    %
 lbfgs> steps:   1192    -169.7679875        0.4104826744E-01   64.17%  47.558         0.12026E-03        50.096    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.3410605132E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1193    -169.7680139        0.2064493788E-01   64.17%  47.553         0.30867E-04        50.083    %
 lbfgs> steps:   1194    -169.7673151        0.4682725455E-01   64.33%  47.654         0.30931E-03        50.040    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.3410605132E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1195    -169.7678133        0.1891629802E-01   64.21%  47.570         0.20600E-03        50.059    %
 lbfgs> steps:   1196    -169.7678347        0.2673980468E-01   64.18%  47.562         0.35038E-04        50.071    %
 lbfgs> steps:   1197    -169.7678334        0.1799065451E-01   64.19%  47.562         0.11514E-04        50.067    %
 lbfgs> steps:   1198    -169.7675621        0.3483133814E-01   64.25%  47.601         0.12054E-03        50.052    %
 lbfgs> steps:   1199    -169.7677416        0.1643116640E-01   64.20%  47.571         0.77019E-04        50.063    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1200    -169.7677553        0.2227669874E-01   64.18%  47.571         0.30336E-04        50.077    %
 rwg> NEB coordinates were saved to xyz file "neb.1200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1200"
 lbfgs> steps:   1201    -169.7677225        0.3075922591E-01   64.19%  47.574         0.19245E-04        59.411    %
 lbfgs> steps:   1202    -169.7676815        0.3168673877E-01   64.17%  47.572         0.18432E-04        59.356    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1203    -169.7676687        0.3048109111E-01   64.15%  47.570         0.11520E-04        59.297    %
 lbfgs> steps:   1204    -169.7675528        0.3734020984E-01   64.02%  47.560         0.79654E-04        58.898    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1205    -169.7671142        0.5175503696E-01   63.68%  47.548         0.21023E-03        57.873    %
 lbfgs> steps:   1206    -169.7668287        0.5729631883E-01   63.45%  47.549         0.16869E-03        56.672    %
 lbfgs> steps:   1207    -169.7668097        0.4389616127E-01   63.29%  47.532         0.11424E-03        55.738    %
 lbfgs> steps:   1208    -169.7665306        0.5915798094E-01   63.15%  47.459         0.30339E-03        54.305    %
 lbfgs> steps:   1209    -169.7666572        0.4381193514E-01   63.14%  47.390         0.18696E-03        54.304    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1210    -169.7668597        0.3828315324E-01   63.09%  47.324         0.11973E-03        53.976    %
 lbfgs> steps:   1211    -169.7670579        0.4269377460E-01   62.95%  47.259         0.20475E-03        53.325    %
 lbfgs> steps:   1212    -169.7672195        0.3583938182E-01   62.87%  47.230         0.94731E-04        53.154    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1213    -169.7673065        0.3065132445E-01   62.88%  47.207         0.58735E-04        53.204    %
 lbfgs> steps:   1214    -169.7673740        0.3031620495E-01   62.91%  47.213         0.15042E-03        53.456    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1215    -169.7673786        0.2974590527E-01   62.91%  47.213         0.40410E-04        53.437    %
 lbfgs> steps:   1216    -169.7674045        0.2106014199E-01   62.91%  47.202         0.28203E-04        53.369    %
 lbfgs> steps:   1217    -169.7673941        0.2887383357E-01   62.93%  47.214         0.44444E-04        53.262    %
 lbfgs> steps:   1218    -169.7673948        0.2502269004E-01   62.93%  47.212         0.29397E-04        53.189    %
 lbfgs> steps:   1219    -169.7672599        0.3537218099E-01   62.95%  47.225         0.15709E-03        52.839    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1220    -169.7672678        0.2794008260E-01   62.94%  47.225         0.57964E-04        52.755    %
 lbfgs> steps:   1221    -169.7672326        0.2894593356E-01   62.94%  47.221         0.85231E-04        52.633    %
 lbfgs> steps:   1222    -169.7671808        0.2979754475E-01   62.95%  47.218         0.10750E-03        52.475    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1223    -169.7669925        0.3890074745E-01   63.05%  47.224         0.31032E-03        52.045    %
 lbfgs> steps:   1224    -169.7670701        0.3421144191E-01   63.07%  47.182         0.90841E-04        51.920    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1225    -169.7671621        0.3167356182E-01   63.02%  47.134         0.70457E-04        51.928    %
 lbfgs> steps:   1226    -169.7672581        0.3101833578E-01   62.92%  47.090         0.11078E-03        51.997    %
 lbfgs> steps:   1227    -169.7673155        0.3012444467E-01   62.91%  47.072         0.77175E-04        51.942    %
 lbfgs> steps:   1228    -169.7673571        0.2602319533E-01   62.93%  47.064         0.53105E-04        51.890    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1229    -169.7674026        0.3497777039E-01   63.04%  47.070         0.25693E-03        51.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1230    -169.7674810        0.3110063052E-01   63.04%  47.055         0.56816E-04        51.744    %
 lbfgs> steps:   1231    -169.7675369        0.2743171186E-01   63.04%  47.043         0.27680E-04        51.730    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.5115907697E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1232    -169.7675884        0.3039343386E-01   63.03%  47.029         0.12065E-03        51.685    %
 lbfgs> steps:   1233    -169.7676715        0.2824872256E-01   63.06%  47.033         0.87705E-04        51.669    %
 lbfgs> steps:   1234    -169.7677465        0.2562399772E-01   63.09%  47.039         0.74381E-04        51.672    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1235    -169.7679137        0.3329329142E-01   63.20%  47.115         0.28845E-03        51.746    %
 lbfgs> steps:   1236    -169.7680089        0.3436594684E-01   63.21%  47.111         0.60371E-04        51.743    %
 lbfgs> steps:   1237    -169.7680541        0.2909257328E-01   63.20%  47.081         0.48797E-04        51.722    %
 lbfgs> steps:   1238    -169.7681065        0.3405824627E-01   63.17%  47.069         0.12345E-03        51.689    %
 lbfgs> steps:   1239    -169.7681949        0.2890740229E-01   63.16%  47.072         0.59638E-04        51.679    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1240    -169.7682703        0.2597572370E-01   63.17%  47.077         0.46912E-04        51.683    %
 lbfgs> steps:   1241    -169.7684195        0.3466749213E-01   63.21%  47.156         0.21765E-03        51.707    %
 lbfgs> steps:   1242    -169.7684995        0.3422008321E-01   63.22%  47.155         0.52274E-04        51.700    %
 lbfgs> steps:   1243    -169.7685494        0.2809321076E-01   63.22%  47.128         0.32053E-04        51.700    %
 lbfgs> steps:   1244    -169.7686019        0.3418864046E-01   63.23%  47.127         0.13373E-03        51.712    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1245    -169.7686718        0.2731380769E-01   63.24%  47.119         0.33454E-04        51.713    %
 lbfgs> steps:   1246    -169.7687246        0.2384373627E-01   63.26%  47.120         0.29624E-04        51.720    %
 lbfgs> steps:   1247    -169.7687819        0.2812780880E-01   63.33%  47.154         0.10698E-03        51.746    %
 lbfgs> steps:   1248    -169.7688230        0.2891451539E-01   63.34%  47.181         0.79051E-04        51.727    %
 lbfgs> steps:   1249    -169.7688599        0.2300866124E-01   63.35%  47.188         0.35101E-04        51.712    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1250    -169.7687813        0.3985392845E-01   63.32%  47.351         0.24416E-03        51.616    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1251    -169.7689146        0.2593304473E-01   63.35%  47.240         0.10752E-03        51.655    %
 lbfgs> steps:   1252    -169.7689398        0.2954377376E-01   63.40%  47.165         0.90202E-04        51.708    %
 lbfgs> steps:   1253    -169.7689748        0.1951756996E-01   63.40%  47.152         0.25260E-04        51.703    %
 lbfgs> steps:   1254    -169.7689624        0.3576796480E-01   63.42%  47.184         0.11035E-03        51.660    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1255    -169.7689749        0.2778208617E-01   63.41%  47.139         0.62541E-04        51.660    %
 lbfgs> steps:   1256    -169.7688459        0.3736378618E-01   63.37%  47.092         0.95799E-04        51.628    %
 lbfgs> steps:   1257    -169.7689331        0.1883868620E-01   63.39%  47.092         0.29419E-04        51.640    %
 lbfgs> steps:   1258    -169.7689574        0.2792370004E-01   63.43%  47.134         0.68997E-04        51.650    %
 lbfgs> steps:   1259    -169.7689522        0.1766048163E-01   63.42%  47.112         0.32899E-04        51.644    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1260    -169.7689198        0.2121414550E-01   63.44%  47.118         0.38051E-04        51.644    %
 lbfgs> steps:   1261    -169.7689130        0.2114754074E-01   63.47%  47.133         0.33993E-04        51.645    %
 lbfgs> steps:   1262    -169.7687934        0.2264774546E-01   63.62%  47.280         0.24809E-03        51.673    %
 lbfgs> steps:   1263    -169.7686012        0.4830078577E-01   63.80%  47.448         0.19822E-03        51.758    %
 lbfgs> steps:   1264    -169.7687981        0.2325697587E-01   63.72%  47.342         0.11463E-03        51.717    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1265    -169.7688295        0.2407205840E-01   63.74%  47.327         0.41782E-04        51.722    %
 lbfgs> steps:   1266    -169.7688418        0.1627095979E-01   63.78%  47.339         0.26096E-04        51.736    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.7673861546E-12    0.7105427358E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1267    -169.7684750        0.6047181209E-01   64.11%  47.585         0.27050E-03        51.899    %
 lbfgs> steps:   1268    -169.7687793        0.2540917232E-01   63.95%  47.431         0.13692E-03        51.814    %
 lbfgs> steps:   1269    -169.7687812        0.2232789884E-01   63.89%  47.372         0.48021E-04        51.791    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1270    -169.7687820        0.1468004500E-01   63.92%  47.391         0.23600E-04        51.803    %
 lbfgs> steps:   1271    -169.7679351        0.9162419986E-01   64.33%  47.732         0.33676E-03        52.015    %
 lbfgs> steps:   1272    -169.7687038        0.2817163023E-01   64.02%  47.450         0.25295E-03        51.852    %
 lbfgs> steps:   1273    -169.7687052        0.1922835233E-01   63.90%  47.352         0.84311E-04        51.791    %
 lbfgs> steps:   1274    -169.7686951        0.1431405834E-01   63.96%  47.389         0.43647E-04        51.814    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1275    -169.7686054        0.2831724186E-01   64.10%  47.492         0.11319E-03        51.882    %
 lbfgs> steps:   1276    -169.7686060        0.2122239489E-01   64.07%  47.452         0.31293E-04        51.862    %
 lbfgs> steps:   1277    -169.7685048        0.1873137753E-01   64.04%  47.412         0.50539E-04        51.842    %
 lbfgs> steps:   1278    -169.7684464        0.1630648664E-01   64.08%  47.432         0.41550E-04        51.855    %
 lbfgs> steps:   1279    -169.7681099        0.3025987627E-01   64.30%  47.573         0.21020E-03        51.934    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1280    -169.7680268        0.2424736077E-01   64.29%  47.558         0.38918E-04        51.914    %
 lbfgs> steps:   1281    -169.7678988        0.2018750650E-01   64.31%  47.558         0.59408E-04        51.905    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1282    -169.7676761        0.2366377510E-01   64.40%  47.615         0.10855E-03        51.934    %
 lbfgs> steps:   1283    -169.7674409        0.2741483067E-01   64.49%  47.670         0.12223E-03        51.972    %
 lbfgs> steps:   1284    -169.7668477        0.4770069656E-01   64.76%  47.883         0.31924E-03        52.117    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1285    -169.7673049        0.4038784533E-01   64.70%  47.787         0.13828E-03        52.110    %
 lbfgs> steps:   1286    -169.7679043        0.3128908378E-01   64.56%  47.661         0.21166E-03        52.077    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1287    -169.7683604        0.3772489437E-01   64.37%  47.572         0.23785E-03        52.016    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1288    -169.7683321        0.1873604937E-01   64.39%  47.560         0.50478E-04        52.011    %
 lbfgs> steps:   1289    -169.7679011        0.3100131302E-01   64.53%  47.621         0.17800E-03        52.048    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1290    -169.7680512        0.1635768667E-01   64.49%  47.597         0.50031E-04        52.036    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1291    -169.7680596        0.2229332064E-01   64.51%  47.611         0.20566E-04        52.051    %
 lbfgs> steps:   1292    -169.7680227        0.1732934127E-01   64.53%  47.619         0.19953E-04        52.056    %
 lbfgs> steps:   1293    -169.7677103        0.2943297959E-01   64.65%  47.707         0.12582E-03        52.106    %
 lbfgs> steps:   1294    -169.7678611        0.1912513175E-01   64.61%  47.676         0.53622E-04        52.096    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1295    -169.7679700        0.2498148033E-01   64.59%  47.673         0.76421E-04        52.109    %
 lbfgs> steps:   1296    -169.7679200        0.2128717969E-01   64.61%  47.688         0.36041E-04        52.121    %
 lbfgs> steps:   1297    -169.7675679        0.2919415293E-01   64.73%  47.785         0.17518E-03        52.198    %
 lbfgs> steps:   1298    -169.7675516        0.2359402985E-01   64.72%  47.786         0.42895E-04        52.199    %
 lbfgs> steps:   1299    -169.7673974        0.2415428437E-01   64.71%  47.802         0.93469E-04        52.206    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1300    -169.7670769        0.2607424424E-01   64.77%  47.866         0.14128E-03        52.250    %
 rwg> NEB coordinates were saved to xyz file "neb.1300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1300"
 lbfgs> steps:   1301    -169.7662289        0.5466201729E-01   64.91%  48.033         0.31863E-03        68.149    %
 lbfgs> steps:   1302    -169.7664905        0.5294684387E-01   64.90%  47.973         0.99984E-04        67.949    %
 lbfgs> steps:   1303    -169.7671924        0.7023612473E-01   64.52%  47.765         0.86347E-03        66.032    %
 lbfgs> steps:   1304    -169.7672064        0.5785672989E-01   64.50%  47.767         0.42870E-04        65.768    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1305    -169.7671643        0.5332049689E-01   64.51%  47.769         0.38597E-04        65.601    %
 lbfgs> steps:   1306    -169.7670910        0.5013350911E-01   64.53%  47.773         0.57857E-04        65.379    %
 lbfgs> steps:   1307    -169.7669546        0.4743833058E-01   64.55%  47.782         0.74780E-04        64.961    %
 lbfgs> steps:   1308    -169.7667555        0.4739337992E-01   64.61%  47.797         0.10225E-03        64.454    %
 lbfgs> steps:   1309    -169.7665066        0.4718987927E-01   64.69%  47.814         0.12765E-03        63.896    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1310    -169.7662934        0.4516138980E-01   64.77%  47.831         0.12263E-03        63.402    %
 lbfgs> steps:   1311    -169.7660897        0.4210597291E-01   64.86%  47.850         0.12314E-03        62.982    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1312    -169.7658909        0.4056035287E-01   64.95%  47.873         0.12327E-03        62.619    %
 lbfgs> steps:   1313    -169.7657014        0.3820319568E-01   65.07%  47.898         0.12344E-03        62.287    %
 lbfgs> steps:   1314    -169.7655214        0.3664309809E-01   65.20%  47.928         0.12403E-03        61.985    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1315    -169.7653768        0.3439047597E-01   65.31%  47.955         0.10568E-03        61.726    %
 lbfgs> steps:   1316    -169.7652146        0.3251011619E-01   65.47%  47.990         0.12109E-03        61.455    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1392663762E-11    0.8810729923E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1317    -169.7650672        0.3334762283E-01   65.64%  48.031         0.11527E-03        61.218    %
 lbfgs> steps:   1318    -169.7649549        0.3223652516E-01   65.79%  48.062         0.90467E-04        61.036    %
 lbfgs> steps:   1319    -169.7648289        0.3354894753E-01   65.97%  48.102         0.10961E-03        60.809    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1320    -169.7640247        0.4530431578E-01   67.15%  48.369         0.62048E-03        60.065    %
 lbfgs> steps:   1321    -169.7640494        0.3568460877E-01   67.19%  48.374         0.35782E-04        59.986    %
 lbfgs> steps:   1322    -169.7637937        0.5579671451E-01   67.37%  48.418         0.19578E-03        59.433    %
 lbfgs> steps:   1323    -169.7640346        0.4907120060E-01   67.00%  48.317         0.12122E-03        59.237    %
 lbfgs> steps:   1324    -169.7644861        0.5172020957E-01   65.52%  47.910         0.47226E-03        59.563    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1325    -169.7643627        0.4403315914E-01   65.48%  47.891         0.17311E-03        59.315    %
 lbfgs> steps:   1326    -169.7643457        0.2923893804E-01   65.59%  47.917         0.77803E-04        59.119    %
 lbfgs> steps:   1327    -169.7640737        0.3540353311E-01   65.96%  48.012         0.21544E-03        58.613    %
 lbfgs> steps:   1328    -169.7640377        0.2763298910E-01   65.87%  47.971         0.73880E-04        58.522    %
 lbfgs> steps:   1329    -169.7639648        0.3082728462E-01   65.70%  47.904         0.11409E-03        58.377    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1330    -169.7638503        0.3022078866E-01   65.65%  47.875         0.10419E-03        58.158    %
 lbfgs> steps:   1331    -169.7635158        0.3508408812E-01   65.57%  47.835         0.25266E-03        57.693    %
 lbfgs> steps:   1332    -169.7634468        0.3881379347E-01   65.72%  47.826         0.11966E-03        57.585    %
 lbfgs> steps:   1333    -169.7635822        0.3448070016E-01   65.85%  47.818         0.94944E-04        57.639    %
 lbfgs> steps:   1334    -169.7638249        0.4172549317E-01   66.21%  47.916         0.35049E-03        58.115    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1335    -169.7638616        0.3216091359E-01   66.05%  47.831         0.13362E-03        57.860    %
 lbfgs> steps:   1336    -169.7638526        0.2221381130E-01   65.95%  47.789         0.80079E-04        57.743    %
 lbfgs> steps:   1337    -169.7638797        0.2084617003E-01   65.94%  47.784         0.28557E-04        57.760    %
 lbfgs> steps:   1338    -169.7639228        0.2167898232E-01   65.92%  47.785         0.60362E-04        57.811    %
 lbfgs> steps:   1339    -169.7639274        0.3072380854E-01   65.83%  47.818         0.15354E-03        58.109    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1340    -169.7639135        0.2622254225E-01   65.77%  47.800         0.63111E-04        58.111    %
 lbfgs> steps:   1341    -169.7639120        0.2221245317E-01   65.76%  47.779         0.50398E-04        57.988    %
 lbfgs> steps:   1342    -169.7638567        0.2410258511E-01   65.74%  47.771         0.83708E-04        57.817    %
 lbfgs> steps:   1343    -169.7638446        0.2030970816E-01   65.72%  47.774         0.37784E-04        57.815    %
 lbfgs> steps:   1344    -169.7638123        0.2508254671E-01   65.67%  47.789         0.69038E-04        57.859    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1345    -169.7637181        0.2799034813E-01   65.58%  47.810         0.13496E-03        57.889    %
 lbfgs> steps:   1346    -169.7633874        0.5614624785E-01   65.45%  47.862         0.30844E-03        57.944    %
 lbfgs> steps:   1347    -169.7635952        0.2866334797E-01   65.47%  47.825         0.62569E-04        57.854    %
 lbfgs> steps:   1348    -169.7635601        0.3747318308E-01   65.49%  47.807         0.93870E-04        57.749    %
 lbfgs> steps:   1349    -169.7636123        0.3245138888E-01   65.54%  47.768         0.68628E-04        57.654    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1350    -169.7634510        0.5073922784E-01   65.66%  47.723         0.20837E-03        57.533    %
 lbfgs> steps:   1351    -169.7636032        0.2750917600E-01   65.64%  47.703         0.37435E-04        57.516    %
 lbfgs> steps:   1352    -169.7636021        0.3498341361E-01   65.61%  47.692         0.78845E-04        57.506    %
 lbfgs> steps:   1353    -169.7636106        0.2930070377E-01   65.61%  47.668         0.76346E-04        57.462    %
 lbfgs> steps:   1354    -169.7633867        0.4715846901E-01   65.63%  47.604         0.42957E-03        57.297    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1355    -169.7634870        0.3139897816E-01   65.59%  47.573         0.55287E-04        57.270    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.4831690603E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1356    -169.7635295        0.3310902506E-01   65.53%  47.545         0.66616E-04        57.261    %
 lbfgs> steps:   1357    -169.7635533        0.2714952182E-01   65.49%  47.518         0.39397E-04        57.225    %
 lbfgs> steps:   1358    -169.7634660        0.3567965538E-01   65.35%  47.446         0.18818E-03        57.082    %
 lbfgs> steps:   1359    -169.7635123        0.2486655504E-01   65.34%  47.434         0.18827E-04        57.069    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1360    -169.7635319        0.2935064768E-01   65.37%  47.430         0.38278E-04        57.062    %
 lbfgs> steps:   1361    -169.7635373        0.2405350173E-01   65.34%  47.408         0.45286E-04        57.021    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1362    -169.7634815        0.3512466296E-01   65.27%  47.350         0.18808E-03        56.868    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2557953849E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1363    -169.7635044        0.2720244989E-01   65.25%  47.329         0.43375E-04        56.828    %
 lbfgs> steps:   1364    -169.7634939        0.3123116698E-01   65.23%  47.303         0.67644E-04        56.771    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1365    -169.7635231        0.2473803742E-01   65.22%  47.290         0.20390E-04        56.751    %
 lbfgs> steps:   1366    -169.7635475        0.3007529857E-01   65.22%  47.268         0.60962E-04        56.718    %
 lbfgs> steps:   1367    -169.7635725        0.2365566354E-01   65.21%  47.259         0.24409E-04        56.701    %
 lbfgs> steps:   1368    -169.7635909        0.2766995647E-01   65.20%  47.256         0.54906E-04        56.702    %
 lbfgs> steps:   1369    -169.7636151        0.2177861598E-01   65.19%  47.254         0.18366E-04        56.700    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1370    -169.7636284        0.2775662392E-01   65.20%  47.267         0.53441E-04        56.713    %
 lbfgs> steps:   1371    -169.7636516        0.2098596363E-01   65.19%  47.268         0.14009E-04        56.714    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2842170943E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1372    -169.7636358        0.2933562349E-01   65.21%  47.284         0.49081E-04        56.729    %
 lbfgs> steps:   1373    -169.7636664        0.2015181751E-01   65.21%  47.285         0.11963E-04        56.727    %
 lbfgs> steps:   1374    -169.7636654        0.2224798403E-01   65.22%  47.293         0.22969E-04        56.729    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.4263256415E-12    0.4547473509E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1375    -169.7636731        0.1849405223E-01   65.22%  47.303         0.18795E-04        56.731    %
 lbfgs> steps:   1376    -169.7636583        0.2632700919E-01   65.25%  47.352         0.57635E-04        56.744    %
 lbfgs> steps:   1377    -169.7636799        0.1676797821E-01   65.25%  47.346         0.13168E-04        56.743    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1378    -169.7636792        0.2316416555E-01   65.27%  47.362         0.27837E-04        56.750    %
 lbfgs> steps:   1379    -169.7636863        0.1938360513E-01   65.27%  47.363         0.14569E-04        56.750    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1380    -169.7635886        0.3387754819E-01   65.30%  47.454         0.13603E-03        56.728    %
 lbfgs> steps:   1381    -169.7636781        0.2220316113E-01   65.30%  47.407         0.47336E-04        56.740    %
 lbfgs> steps:   1382    -169.7636816        0.2485565053E-01   65.27%  47.348         0.86935E-04        56.738    %
 lbfgs> steps:   1383    -169.7636971        0.1511179374E-01   65.28%  47.371         0.51694E-04        56.734    %
 lbfgs> steps:   1384    -169.7636857        0.2154710631E-01   65.31%  47.412         0.47113E-04        56.735    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1385    -169.7636989        0.1553206799E-01   65.31%  47.401         0.17024E-04        56.739    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1386    -169.7637086        0.1752826253E-01   65.33%  47.415         0.20176E-04        56.749    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1387    -169.7637150        0.1887887116E-01   65.35%  47.433         0.30045E-04        56.762    %
 lbfgs> steps:   1388    -169.7637042        0.2275765997E-01   65.39%  47.498         0.73180E-04        56.774    %
 lbfgs> steps:   1389    -169.7637065        0.1852406258E-01   65.40%  47.503         0.23396E-04        56.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1390    -169.7636962        0.2103296678E-01   65.41%  47.525         0.40274E-04        56.771    %
 lbfgs> steps:   1391    -169.7636867        0.1842964801E-01   65.42%  47.542         0.38167E-04        56.771    %
 lbfgs> steps:   1392    -169.7635351        0.2969830730E-01   65.54%  47.733         0.26144E-03        56.796    %
 lbfgs> steps:   1393    -169.7636172        0.2691482641E-01   65.50%  47.650         0.81139E-04        56.790    %
 lbfgs> steps:   1394    -169.7636490        0.2443724743E-01   65.43%  47.569         0.76500E-04        56.776    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1395    -169.7636455        0.1863924067E-01   65.41%  47.553         0.23212E-04        56.769    %
 lbfgs> steps:   1396    -169.7636112        0.2137696299E-01   65.43%  47.592         0.83253E-04        56.776    %
 lbfgs> steps:   1397    -169.7635602        0.2317145915E-01   65.41%  47.612         0.86648E-04        56.777    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.3410605132E-12    0.4831690603E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1398    -169.7633828        0.2978074817E-01   65.38%  47.690         0.23031E-03        56.782    %
 lbfgs> steps:   1399    -169.7634110        0.2855658208E-01   65.31%  47.618         0.65951E-04        56.765    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1400    -169.7635237        0.2787852815E-01   65.30%  47.527         0.18152E-03        56.756    %
 rwg> NEB coordinates were saved to xyz file "neb.1400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1400"
 lbfgs> steps:   1401    -169.7635558        0.5962607563E-01   65.27%  47.468         0.11728E-03        65.095    %
 lbfgs> steps:   1402    -169.7634985        0.6014307805E-01   65.24%  47.483         0.92036E-04        65.042    %
 lbfgs> steps:   1403    -169.7629956        0.6705369834E-01   65.04%  47.572         0.44604E-03        64.547    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2557953849E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1404    -169.7627714        0.7409052015E-01   64.91%  47.541         0.90482E-04        64.195    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1405    -169.7626458        0.7705624461E-01   64.81%  47.511         0.54110E-04        63.956    %
 lbfgs> steps:   1406    -169.7624874        0.7597565437E-01   64.62%  47.454         0.10509E-03        63.456    %
 lbfgs> steps:   1407    -169.7623767        0.7311462893E-01   64.45%  47.391         0.94925E-04        62.949    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1408    -169.7622914        0.6818397496E-01   64.30%  47.330         0.92954E-04        62.451    %
 lbfgs> steps:   1409    -169.7621965        0.6457590300E-01   64.14%  47.272         0.91865E-04        61.984    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1410    -169.7621147        0.5914533409E-01   64.00%  47.214         0.90832E-04        61.532    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.7389644452E-12    0.7105427358E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1411    -169.7620224        0.5518456702E-01   63.88%  47.158         0.91633E-04        61.085    %
 lbfgs> steps:   1412    -169.7619309        0.5034173764E-01   63.79%  47.105         0.90843E-04        60.679    %
 lbfgs> steps:   1413    -169.7618236        0.4796932170E-01   63.71%  47.057         0.93682E-04        60.274    %
 lbfgs> steps:   1414    -169.7617265        0.4321666601E-01   63.64%  47.008         0.92330E-04        59.869    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1415    -169.7616135        0.4170962196E-01   63.58%  46.966         0.95801E-04        59.455    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1416    -169.7615259        0.3790354254E-01   63.54%  46.930         0.80483E-04        59.119    %
 lbfgs> steps:   1417    -169.7614037        0.3789763084E-01   63.53%  46.899         0.98943E-04        58.704    %
 lbfgs> steps:   1418    -169.7605153        0.3428188908E-01   64.01%  46.716         0.69701E-03        56.288    %
 lbfgs> steps:   1419    -169.7605138        0.2600005964E-01   64.06%  46.705         0.27663E-04        56.218    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1420    -169.7604727        0.4008421280E-01   63.99%  46.707         0.50990E-04        56.170    %
 lbfgs> steps:   1421    -169.7604707        0.3384101785E-01   64.01%  46.692         0.32706E-04        56.077    %
 lbfgs> steps:   1422    -169.7600224        0.4691647306E-01   64.01%  46.607         0.30405E-03        55.314    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.4547473509E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=    0.4547473509E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1423    -169.7600391        0.3288023360E-01   63.83%  46.604         0.88365E-04        55.275    %
 lbfgs> steps:   1424    -169.7600833        0.2832645745E-01   63.76%  46.603         0.51834E-04        55.344    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1425    -169.7601039        0.2543551591E-01   63.73%  46.602         0.36478E-04        55.370    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1426    -169.7600454        0.3238239647E-01   63.63%  46.623         0.15200E-03        55.418    %
 lbfgs> steps:   1427    -169.7601030        0.2968583137E-01   63.61%  46.630         0.65440E-04        55.436    %
 lbfgs> steps:   1428    -169.7601801        0.2866042503E-01   63.63%  46.627         0.73262E-04        55.399    %
 lbfgs> steps:   1429    -169.7602356        0.2765121872E-01   63.65%  46.649         0.62402E-04        55.385    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1430    -169.7602947        0.2304054120E-01   63.68%  46.670         0.68041E-04        55.376    %
 lbfgs> steps:   1431    -169.7603360        0.2517128137E-01   63.73%  46.696         0.55791E-04        55.364    %
 lbfgs> steps:   1432    -169.7603645        0.2087170742E-01   63.77%  46.695         0.33004E-04        55.353    %
 lbfgs> steps:   1433    -169.7603733        0.2356731996E-01   63.84%  46.721         0.69081E-04        55.333    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1434    -169.7603623        0.2139659320E-01   63.85%  46.725         0.49724E-04        55.330    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1435    -169.7603602        0.1819840499E-01   63.84%  46.717         0.31961E-04        55.344    %
 lbfgs> steps:   1436    -169.7603506        0.1730992925E-01   63.83%  46.721         0.38920E-04        55.365    %
 lbfgs> steps:   1437    -169.7603579        0.1654306563E-01   63.85%  46.736         0.15920E-04        55.369    %
 lbfgs> steps:   1438    -169.7603711        0.1850895257E-01   63.90%  46.778         0.33589E-04        55.375    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1439    -169.7603703        0.1822715888E-01   63.96%  46.829         0.39779E-04        55.387    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1440    -169.7603238        0.2317120335E-01   64.12%  47.005         0.12375E-03        55.427    %
 lbfgs> steps:   1441    -169.7603254        0.2350607388E-01   64.13%  47.011         0.25165E-04        55.424    %
 lbfgs> steps:   1442    -169.7603381        0.1975633481E-01   64.08%  46.950         0.40797E-04        55.401    %
 lbfgs> steps:   1443    -169.7603083        0.2123294554E-01   64.09%  46.963         0.32835E-04        55.400    %
 lbfgs> steps:   1444    -169.7602868        0.1666140827E-01   64.13%  47.001         0.36865E-04        55.406    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2842170943E-11    0.1136868377E-11 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1445    -169.7601623        0.2788714799E-01   64.27%  47.144         0.12724E-03        55.439    %
 lbfgs> steps:   1446    -169.7601535        0.2074123349E-01   64.20%  47.082         0.33567E-04        55.406    %
 lbfgs> steps:   1447    -169.7600810        0.1910560477E-01   64.16%  47.051         0.38246E-04        55.377    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1448    -169.7599961        0.1831283582E-01   64.17%  47.075         0.55345E-04        55.373    %
 lbfgs> steps:   1449    -169.7593761        0.2688039997E-01   64.36%  47.331         0.37323E-03        55.433    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1450    -169.7594524        0.3605636992E-01   64.39%  47.305         0.56715E-04        55.439    %
 lbfgs> steps:   1451    -169.7597970        0.2962785751E-01   64.25%  47.138         0.20921E-03        55.379    %
 lbfgs> steps:   1452    -169.7597788        0.3715294164E-01   64.19%  47.081         0.57901E-04        55.339    %
 lbfgs> steps:   1453    -169.7597805        0.1775309368E-01   64.21%  47.105         0.49485E-04        55.346    %
 lbfgs> steps:   1454    -169.7592911        0.4562016723E-01   64.41%  47.291         0.24806E-03        55.416    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1455    -169.7596253        0.1901768974E-01   64.26%  47.150         0.15575E-03        55.345    %
 lbfgs> steps:   1456    -169.7595576        0.2912779784E-01   64.26%  47.141         0.35568E-04        55.318    %
 lbfgs> steps:   1457    -169.7595910        0.2044344331E-01   64.24%  47.127         0.14743E-04        55.309    %
 lbfgs> steps:   1458    -169.7594556        0.3364753551E-01   64.27%  47.151         0.55256E-04        55.308    %
 lbfgs> steps:   1459    -169.7595198        0.1769452032E-01   64.23%  47.115         0.36226E-04        55.277    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1460    -169.7594574        0.2290160653E-01   64.22%  47.110         0.31969E-04        55.254    %
 lbfgs> steps:   1461    -169.7594337        0.1740427303E-01   64.22%  47.107         0.14055E-04        55.246    %
 lbfgs> steps:   1462    -169.7589007        0.4832100159E-01   64.26%  47.137         0.17561E-03        55.174    %
 lbfgs> steps:   1463    -169.7590674        0.2604106598E-01   64.22%  47.101         0.40518E-04        55.153    %
 lbfgs> steps:   1464    -169.7589210        0.2301983457E-01   64.14%  47.053         0.65049E-04        55.074    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1465    -169.7587877        0.1696855724E-01   64.14%  47.049         0.55499E-04        55.036    %
 lbfgs> steps:   1466    -169.7578702        0.4056221010E-01   64.20%  47.107         0.32680E-03        54.879    %
 lbfgs> steps:   1467    -169.7580554        0.2466199679E-01   64.15%  47.062         0.54051E-04        54.873    %
 lbfgs> steps:   1468    -169.7580685        0.2839400852E-01   64.08%  46.999         0.51455E-04        54.832    %
 lbfgs> steps:   1469    -169.7579594        0.2366491920E-01   64.08%  46.997         0.47201E-04        54.800    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1470    -169.7570966        0.3737799529E-01   64.12%  47.023         0.30866E-03        54.592    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1471    -169.7571341        0.2563511798E-01   64.01%  46.937         0.60869E-04        54.524    %
 lbfgs> steps:   1472    -169.7573391        0.3524087712E-01   63.87%  46.823         0.13563E-03        54.520    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1473    -169.7572826        0.2819803717E-01   63.83%  46.793         0.38136E-04        54.473    %
 lbfgs> steps:   1474    -169.7569544        0.3171980803E-01   63.75%  46.733         0.12917E-03        54.332    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1475    -169.7569905        0.2726699066E-01   63.63%  46.652         0.78805E-04        54.276    %
 lbfgs> steps:   1476    -169.7569851        0.4145328615E-01   63.44%  46.530         0.15592E-03        54.202    %
 lbfgs> steps:   1477    -169.7571251        0.2842087819E-01   63.41%  46.507         0.45380E-04        54.214    %
 lbfgs> steps:   1478    -169.7571179        0.3661863397E-01   63.48%  46.537         0.11145E-03        54.255    %
 lbfgs> steps:   1479    -169.7571372        0.2864385760E-01   63.53%  46.572         0.61084E-04        54.277    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1480    -169.7569904        0.3244860056E-01   63.82%  46.802         0.22693E-03        54.378    %
 lbfgs> steps:   1481    -169.7571255        0.2542116990E-01   63.72%  46.676         0.10089E-03        54.343    %
 lbfgs> steps:   1482    -169.7571887        0.1998432793E-01   63.65%  46.604         0.74225E-04        54.319    %
 lbfgs> steps:   1483    -169.7571823        0.1455135372E-01   63.69%  46.634         0.30635E-04        54.334    %
 lbfgs> steps:   1484    -169.7570807        0.2775716461E-01   63.87%  46.780         0.12206E-03        54.404    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1485    -169.7571336        0.2232415962E-01   63.79%  46.706         0.72093E-04        54.376    %
 lbfgs> steps:   1486    -169.7571338        0.2231372786E-01   63.73%  46.667         0.62579E-04        54.355    %
 lbfgs> steps:   1487    -169.7571331        0.1380329566E-01   63.76%  46.684         0.22600E-04        54.364    %
 lbfgs> steps:   1488    -169.7570319        0.3021310700E-01   63.89%  46.786         0.91152E-04        54.414    %
 lbfgs> steps:   1489    -169.7570899        0.1726245885E-01   63.81%  46.719         0.62752E-04        54.383    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1490    -169.7570533        0.2130057547E-01   63.80%  46.712         0.25176E-04        54.378    %
 lbfgs> steps:   1491    -169.7570440        0.1554960379E-01   63.81%  46.720         0.12370E-04        54.382    %
 lbfgs> steps:   1492    -169.7566273        0.5089422323E-01   63.99%  46.889         0.16697E-03        54.456    %
 lbfgs> steps:   1493    -169.7568974        0.2016099709E-01   63.85%  46.762         0.11005E-03        54.397    %
 lbfgs> steps:   1494    -169.7568636        0.1728649208E-01   63.80%  46.727         0.33527E-04        54.374    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1495    -169.7568398        0.1258031032E-01   63.82%  46.741         0.15706E-04        54.380    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.5684341886E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1496    -169.7559511        0.6482795586E-01   64.06%  47.042         0.27179E-03        54.464    %
 lbfgs> steps:   1497    -169.7566253        0.2153199261E-01   63.88%  46.800         0.19985E-03        54.395    %
 lbfgs> steps:   1498    -169.7565781        0.2314575612E-01   63.78%  46.726         0.70010E-04        54.348    %
 lbfgs> steps:   1499    -169.7565775        0.1393912447E-01   63.80%  46.742         0.18550E-04        54.357    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1500    -169.7562504        0.4460029684E-01   63.95%  46.892         0.13176E-03        54.417    %
 rwg> NEB coordinates were saved to xyz file "neb.1500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1500"
 lbfgs> steps:   1501    -169.7564631        0.3463575409E-01   63.84%  46.777         0.94385E-04        60.340    %
 lbfgs> steps:   1502    -169.7563939        0.4672279408E-01   63.62%  46.654         0.12744E-03        60.017    %
 lbfgs> steps:   1503    -169.7563613        0.4417686079E-01   63.58%  46.639         0.19157E-04        59.861    %
 lbfgs> steps:   1504    -169.7563022        0.3989568685E-01   63.50%  46.618         0.29293E-04        59.619    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1904254532E-11    0.1023181539E-11 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      486 WMINUS and WPLUS=    0.1904254532E-11    0.1023181539E-11 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1505    -169.7561830        0.3327456455E-01   63.43%  46.615         0.51394E-04        59.267    %
 lbfgs> steps:   1506    -169.7560623        0.3079447867E-01   63.37%  46.623         0.47020E-04        58.958    %
 lbfgs> steps:   1507    -169.7559291        0.3088386530E-01   63.31%  46.628         0.46725E-04        58.619    %
 lbfgs> steps:   1508    -169.7556883        0.2918354475E-01   63.22%  46.621         0.84161E-04        58.044    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3410605132E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1509    -169.7554930        0.2605749387E-01   63.18%  46.614         0.68468E-04        57.611    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1510    -169.7553179        0.2454039639E-01   63.18%  46.612         0.61260E-04        57.269    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.3979039320E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1511    -169.7551538        0.2318088768E-01   63.21%  46.615         0.58453E-04        56.942    %
 lbfgs> steps:   1512    -169.7549773        0.2284602713E-01   63.27%  46.624         0.65089E-04        56.612    %
 lbfgs> steps:   1513    -169.7548409        0.2153957376E-01   63.34%  46.633         0.51037E-04        56.382    %
 lbfgs> steps:   1514    -169.7546987        0.2152259182E-01   63.42%  46.647         0.54873E-04        56.178    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1515    -169.7545565        0.2086401942E-01   63.52%  46.663         0.55944E-04        56.014    %
 lbfgs> steps:   1516    -169.7543987        0.2192876830E-01   63.64%  46.686         0.63570E-04        55.835    %
 lbfgs> steps:   1517    -169.7534096        0.2956483817E-01   64.39%  46.840         0.39650E-03        55.234    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1518    -169.7533786        0.2465856384E-01   64.43%  46.842         0.21179E-04        55.178    %
 lbfgs> steps:   1519    -169.7531582        0.3772368038E-01   64.59%  46.870         0.92618E-04        54.869    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1520    -169.7531921        0.3888154173E-01   64.40%  46.843         0.52971E-04        54.668    %
 lbfgs> steps:   1521    -169.7529004        0.6742509036E-01   63.70%  46.748         0.32415E-03        54.798    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1477928890E-11    0.1051603249E-11 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1522    -169.7531579        0.3706604506E-01   63.64%  46.703         0.61709E-04        54.674    %
 lbfgs> steps:   1523    -169.7532091        0.2198242534E-01   63.72%  46.702         0.67243E-04        54.491    %
 lbfgs> steps:   1524    -169.7531861        0.2326545082E-01   63.83%  46.720         0.58294E-04        54.338    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1525    -169.7531669        0.1760672788E-01   63.81%  46.713         0.28794E-04        54.288    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1526    -169.7530266        0.2607581618E-01   63.72%  46.712         0.10703E-03        54.193    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1527    -169.7529100        0.2392776335E-01   63.61%  46.698         0.77206E-04        54.163    %
 lbfgs> steps:   1528    -169.7526254        0.2724760585E-01   63.44%  46.666         0.13822E-03        54.085    %
 lbfgs> steps:   1529    -169.7526264        0.2130813553E-01   63.44%  46.645         0.23146E-04        54.051    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1530    -169.7526165        0.2235993256E-01   63.48%  46.619         0.46182E-04        53.992    %
 lbfgs> steps:   1531    -169.7525883        0.1972544488E-01   63.50%  46.601         0.43315E-04        53.963    %
 lbfgs> steps:   1532    -169.7525018        0.2483009091E-01   63.52%  46.599         0.58560E-04        53.943    %
 lbfgs> steps:   1533    -169.7525055        0.1841086586E-01   63.52%  46.599         0.14715E-04        53.933    %
 lbfgs> steps:   1534    -169.7524037        0.2928308048E-01   63.58%  46.620         0.62410E-04        53.893    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1535    -169.7523962        0.2025644070E-01   63.56%  46.601         0.18100E-04        53.875    %
 lbfgs> steps:   1536    -169.7522986        0.2338566712E-01   63.53%  46.572         0.40922E-04        53.834    %
 lbfgs> steps:   1537    -169.7522381        0.2152524107E-01   63.53%  46.567         0.29073E-04        53.804    %
 lbfgs> steps:   1538    -169.7519488        0.2072341820E-01   63.50%  46.547         0.11419E-03        53.700    %
 lbfgs> steps:   1539    -169.7518176        0.1992182988E-01   63.47%  46.529         0.50509E-04        53.648    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.3126388037E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1540    -169.7517463        0.1958554028E-01   63.47%  46.514         0.34261E-04        53.627    %
 lbfgs> steps:   1541    -169.7514744        0.2417067636E-01   63.46%  46.488         0.11128E-03        53.566    %
 lbfgs> steps:   1542    -169.7513450        0.2863764319E-01   63.46%  46.482         0.59825E-04        53.535    %
 lbfgs> steps:   1543    -169.7514089        0.2247938108E-01   63.47%  46.480         0.22731E-04        53.550    %
 lbfgs> steps:   1544    -169.7515757        0.3054349044E-01   63.51%  46.512         0.11597E-03        53.634    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1545    -169.7515025        0.1947265878E-01   63.49%  46.487         0.44196E-04        53.595    %
 lbfgs> steps:   1546    -169.7514743        0.1583900632E-01   63.49%  46.479         0.18960E-04        53.587    %
 lbfgs> steps:   1547    -169.7514732        0.1594529855E-01   63.50%  46.483         0.16467E-04        53.596    %
 lbfgs> steps:   1548    -169.7514530        0.1477546309E-01   63.52%  46.500         0.35103E-04        53.610    %
 lbfgs> steps:   1549    -169.7513589        0.2026069313E-01   63.58%  46.564         0.64853E-04        53.628    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1550    -169.7512674        0.2062417199E-01   63.61%  46.605         0.46022E-04        53.632    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1136868377E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1551    -169.7512543        0.1690940945E-01   63.62%  46.602         0.19376E-04        53.634    %
 lbfgs> steps:   1552    -169.7510351        0.2402812368E-01   63.71%  46.666         0.90152E-04        53.644    %
 lbfgs> steps:   1553    -169.7510707        0.1925927060E-01   63.69%  46.641         0.21761E-04        53.635    %
 lbfgs> steps:   1554    -169.7510999        0.1747889633E-01   63.67%  46.623         0.22159E-04        53.629    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1555    -169.7510553        0.1464652843E-01   63.68%  46.629         0.19650E-04        53.625    %
 lbfgs> steps:   1556    -169.7508621        0.1843408070E-01   63.71%  46.675         0.69689E-04        53.611    %
 lbfgs> steps:   1557    -169.7506382        0.2140727607E-01   63.75%  46.735         0.78975E-04        53.591    %
 lbfgs> steps:   1558    -169.7504590        0.2358324515E-01   63.76%  46.772         0.67245E-04        53.570    %
 lbfgs> steps:   1559    -169.7505117        0.1961271270E-01   63.75%  46.745         0.26033E-04        53.572    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1560    -169.7504968        0.2192678145E-01   63.72%  46.726         0.47621E-04        53.561    %
 lbfgs> steps:   1561    -169.7505296        0.1787673153E-01   63.70%  46.704         0.28192E-04        53.552    %
 lbfgs> steps:   1562    -169.7505385        0.1892329537E-01   63.68%  46.692         0.23999E-04        53.542    %
 lbfgs> steps:   1563    -169.7505322        0.1695825190E-01   63.68%  46.690         0.11567E-04        53.539    %
 lbfgs> steps:   1564    -169.7504437        0.1864961424E-01   63.69%  46.700         0.53627E-04        53.528    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1565    -169.7504314        0.1596385441E-01   63.69%  46.697         0.12036E-04        53.527    %
 lbfgs> steps:   1566    -169.7504228        0.1490761428E-01   63.70%  46.698         0.17738E-04        53.531    %
 lbfgs> steps:   1567    -169.7503783        0.1281167791E-01   63.71%  46.704         0.18106E-04        53.533    %
 lbfgs> steps:   1568    -169.7502991        0.1320225957E-01   63.72%  46.721         0.29070E-04        53.533    %
 lbfgs> steps:   1569    -169.7501931        0.1398546863E-01   63.74%  46.751         0.36709E-04        53.534    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1570    -169.7498833        0.2310480365E-01   63.79%  46.849         0.99783E-04        53.536    %
 lbfgs> steps:   1571    -169.7499904        0.1814150393E-01   63.79%  46.813         0.36230E-04        53.545    %
 lbfgs> steps:   1572    -169.7500577        0.1395097466E-01   63.78%  46.790         0.27144E-04        53.547    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.3410605132E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1573    -169.7500311        0.1331604616E-01   63.79%  46.798         0.18388E-04        53.551    %
 lbfgs> steps:   1574    -169.7499112        0.1317275066E-01   63.83%  46.834         0.44231E-04        53.558    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1575    -169.7494238        0.2111802995E-01   63.95%  46.993         0.15715E-03        53.575    %
 lbfgs> steps:   1576    -169.7494027        0.2611111280E-01   63.94%  46.977         0.27202E-04        53.565    %
 lbfgs> steps:   1577    -169.7497151        0.2796196465E-01   63.84%  46.842         0.11821E-03        53.535    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.9094947018E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1578    -169.7497557        0.2782455916E-01   63.71%  46.736         0.66506E-04        53.465    %
 lbfgs> steps:   1579    -169.7497293        0.1662328943E-01   63.68%  46.715         0.20041E-04        53.446    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1580    -169.7495160        0.2089847362E-01   63.75%  46.785         0.76530E-04        53.463    %
 lbfgs> steps:   1581    -169.7494760        0.1301136742E-01   63.74%  46.775         0.13504E-04        53.452    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1582    -169.7492147        0.2443684933E-01   63.78%  46.831         0.74780E-04        53.456    %
 lbfgs> steps:   1583    -169.7493255        0.1544169881E-01   63.74%  46.789         0.38045E-04        53.444    %
 lbfgs> steps:   1584    -169.7492755        0.2052944211E-01   63.73%  46.780         0.16137E-04        53.437    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1585    -169.7492479        0.1401842570E-01   63.72%  46.775         0.84827E-05        53.430    %
 lbfgs> steps:   1586    -169.7490206        0.2745079280E-01   63.73%  46.794         0.52984E-04        53.417    %
 lbfgs> steps:   1587    -169.7490802        0.1730435714E-01   63.71%  46.773         0.20259E-04        53.409    %
 lbfgs> steps:   1588    -169.7490016        0.2350735400E-01   63.68%  46.750         0.28873E-04        53.388    %
tangent vector problem for image        5 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1589    -169.7489414        0.1616111060E-01   63.66%  46.743         0.16183E-04        53.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1590    -169.7484308        0.3891058910E-01   63.62%  46.743         0.10024E-03        53.323    %
 lbfgs> steps:   1591    -169.7485722        0.2189760200E-01   63.60%  46.719         0.31951E-04        53.315    %
 lbfgs> steps:   1592    -169.7484728        0.2248953192E-01   63.54%  46.678         0.36091E-04        53.273    %
 lbfgs> steps:   1593    -169.7483878        0.1308781825E-01   63.53%  46.672         0.22414E-04        53.257    %
 lbfgs> steps:   1594    -169.7482099        0.2937966387E-01   63.54%  46.694         0.46773E-04        53.252    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1595    -169.7482534        0.1688672676E-01   63.52%  46.673         0.20704E-04        53.238    %
 lbfgs> steps:   1596    -169.7482308        0.2073423065E-01   63.50%  46.663         0.17860E-04        53.225    %
 lbfgs> steps:   1597    -169.7481836        0.1354697531E-01   63.49%  46.661         0.14100E-04        53.217    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1598    -169.7479567        0.2770547570E-01   63.49%  46.674         0.53441E-04        53.199    %
 lbfgs> steps:   1599    -169.7480351        0.1637269406E-01   63.48%  46.661         0.22977E-04        53.195    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1600    -169.7480225        0.2190147310E-01   63.47%  46.653         0.28000E-04        53.184    %
 rwg> NEB coordinates were saved to xyz file "neb.1600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1600"
 lbfgs> steps:   1601    -169.7479728        0.4038372626E-01   63.47%  46.650         0.14685E-04        57.770    %
 lbfgs> steps:   1602    -169.7477643        0.4504496202E-01   63.44%  46.645         0.44373E-04        57.725    %
 lbfgs> steps:   1603    -169.7477562        0.4067699851E-01   63.42%  46.629         0.16282E-04        57.681    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1604    -169.7478393        0.4643305273E-01   63.38%  46.605         0.49409E-04        57.585    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1605    -169.7476749        0.4783388308E-01   63.30%  46.560         0.32153E-04        57.414    %
 lbfgs> steps:   1606    -169.7472861        0.4960760261E-01   63.09%  46.459         0.76570E-04        57.007    %
 lbfgs> steps:   1607    -169.7468569        0.4897193746E-01   62.85%  46.351         0.83656E-04        56.548    %
 lbfgs> steps:   1608    -169.7464237        0.4722997492E-01   62.61%  46.244         0.85133E-04        56.065    %
 lbfgs> steps:   1609    -169.7460139        0.4341502419E-01   62.37%  46.145         0.83451E-04        55.579    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1610    -169.7457452        0.3984211362E-01   62.21%  46.085         0.58274E-04        55.218    %
 lbfgs> steps:   1611    -169.7455110        0.3625747272E-01   62.06%  46.033         0.52602E-04        54.893    %
 lbfgs> steps:   1612    -169.7452653        0.3353316877E-01   61.92%  45.985         0.57555E-04        54.548    %
 lbfgs> steps:   1613    -169.7450856        0.3049224093E-01   61.83%  45.952         0.45451E-04        54.270    %
 lbfgs> steps:   1614    -169.7449219        0.2859348783E-01   61.75%  45.927         0.44794E-04        53.995    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1615    -169.7447469        0.2684424616E-01   61.69%  45.903         0.49948E-04        53.704    %
 lbfgs> steps:   1616    -169.7445067        0.2625000058E-01   61.60%  45.875         0.69838E-04        53.338    %
 lbfgs> steps:   1617    -169.7442866        0.2462996000E-01   61.54%  45.851         0.65782E-04        53.012    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2842170943E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1618    -169.7440418        0.2597812573E-01   61.50%  45.830         0.74781E-04        52.652    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1619    -169.7438873        0.2480117529E-01   61.47%  45.816         0.48011E-04        52.428    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1051603249E-11    0.7673861546E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1620    -169.7437020        0.2601215133E-01   61.45%  45.808         0.62268E-04        52.161    %
 lbfgs> steps:   1621    -169.7435573        0.2507714404E-01   61.45%  45.799         0.48571E-04        51.960    %
 lbfgs> steps:   1622    -169.7433429        0.2692544197E-01   61.47%  45.798         0.76452E-04        51.685    %
 lbfgs> steps:   1623    -169.7432389        0.2537210874E-01   61.48%  45.796         0.38745E-04        51.557    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3979039320E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1624    -169.7430795        0.2475091241E-01   61.53%  45.803         0.63976E-04        51.358    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1625    -169.7429680        0.2283183830E-01   61.56%  45.809         0.45475E-04        51.221    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1626    -169.7428089        0.2093818062E-01   61.62%  45.827         0.67518E-04        51.033    %
 lbfgs> steps:   1627    -169.7426969        0.1952681717E-01   61.67%  45.843         0.48746E-04        50.912    %
 lbfgs> steps:   1628    -169.7425218        0.1918076256E-01   61.81%  45.874         0.76718E-04        50.735    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.4263256415E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1629    -169.7424043        0.1869859322E-01   61.93%  45.898         0.52363E-04        50.617    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1630    -169.7414516        0.2694365714E-01   62.89%  46.192         0.39927E-03        50.306    %
 lbfgs> steps:   1631    -169.7406933        0.6260909467E-01   63.12%  46.406         0.23840E-03        50.318    %
 lbfgs> steps:   1632    -169.7412770        0.3173211114E-01   62.88%  46.224         0.14551E-03        50.120    %
 lbfgs> steps:   1633    -169.7410455        0.3330155096E-01   62.88%  46.293         0.11946E-03        50.126    %
 lbfgs> steps:   1634    -169.7410404        0.2834049321E-01   62.66%  46.242         0.87483E-04        50.047    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1635    -169.7408170        0.5924145901E-01   61.31%  46.007         0.48524E-03        50.399    %
 lbfgs> steps:   1636    -169.7412890        0.4748078693E-01   61.52%  45.932         0.14527E-03        50.211    %
 lbfgs> steps:   1637    -169.7415701        0.3038240382E-01   61.92%  45.946         0.17923E-03        50.068    %
 lbfgs> steps:   1638    -169.7416055        0.3707075626E-01   62.19%  45.971         0.12600E-03        50.006    %
 lbfgs> steps:   1639    -169.7416764        0.1779692421E-01   61.98%  45.917         0.79216E-04        50.011    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1640    -169.7417109        0.2377702771E-01   61.98%  45.908         0.28467E-04        50.021    %
 lbfgs> steps:   1641    -169.7417301        0.2065425372E-01   61.97%  45.894         0.20997E-04        50.051    %
 lbfgs> steps:   1642    -169.7416812        0.4852333918E-01   61.49%  45.924         0.30182E-03        50.017    %
 lbfgs> steps:   1643    -169.7418181        0.2484304767E-01   61.68%  45.849         0.99625E-04        50.045    %
 lbfgs> steps:   1644    -169.7418308        0.2016966508E-01   61.71%  45.820         0.31305E-04        50.049    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1645    -169.7418401        0.1650833305E-01   61.67%  45.818         0.16221E-04        50.008    %
 lbfgs> steps:   1646    -169.7418384        0.2924320418E-01   61.44%  45.843         0.11051E-03        49.995    %
 lbfgs> steps:   1647    -169.7418417        0.2455979882E-01   61.44%  45.803         0.56001E-04        49.950    %
 lbfgs> steps:   1648    -169.7416999        0.3265189332E-01   61.50%  45.755         0.12647E-03        49.810    %
 lbfgs> steps:   1649    -169.7417767        0.1812921293E-01   61.50%  45.759         0.29838E-04        49.839    %
tangent vector problem for image        1 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    0.1992566750-319    -173.9284266        -173.9284266    
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1650    -169.7418180        0.1894191709E-01   61.49%  45.784         0.47136E-04        49.903    %
 lbfgs> steps:   1651    -169.7418296        0.1556890848E-01   61.50%  45.801         0.17852E-04        49.923    %
 lbfgs> steps:   1652    -169.7418217        0.1940570642E-01   61.56%  45.866         0.52935E-04        49.980    %
 lbfgs> steps:   1653    -169.7418129        0.1846765454E-01   61.59%  45.883         0.20602E-04        49.977    %
 lbfgs> steps:   1654    -169.7417654        0.1734631953E-01   61.67%  45.939         0.57636E-04        49.975    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1655    -169.7416895        0.1868184880E-01   61.77%  46.036         0.72647E-04        49.993    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1656    -169.7416509        0.1768370343E-01   61.82%  46.091         0.40892E-04        50.011    %
 lbfgs> steps:   1657    -169.7416472        0.1730766406E-01   61.84%  46.110         0.22996E-04        50.033    %
 lbfgs> steps:   1658    -169.7415599        0.2214637347E-01   61.93%  46.225         0.89573E-04        50.102    %
 lbfgs> steps:   1659    -169.7415410        0.2818845750E-01   61.93%  46.219         0.63181E-04        50.132    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1660    -169.7416156        0.2564133478E-01   61.78%  46.095         0.89603E-04        50.089    %
 lbfgs> steps:   1661    -169.7415887        0.3784281891E-01   61.66%  45.989         0.89749E-04        50.041    %
 lbfgs> steps:   1662    -169.7416754        0.1764794153E-01   61.69%  45.987         0.37207E-04        50.041    %
 lbfgs> steps:   1663    -169.7415383        0.3655220149E-01   61.88%  46.140         0.12031E-03        50.098    %
 lbfgs> steps:   1664    -169.7416485        0.1488605612E-01   61.76%  46.030         0.77843E-04        50.058    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1665    -169.7416087        0.2422785091E-01   61.78%  46.056         0.23243E-04        50.071    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3126388037E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1666    -169.7416271        0.1296735143E-01   61.78%  46.053         0.91768E-05        50.067    %
 lbfgs> steps:   1667    -169.7415859        0.2516581971E-01   61.84%  46.097         0.33495E-04        50.084    %
 lbfgs> steps:   1668    -169.7416077        0.1274146004E-01   61.81%  46.074         0.21138E-04        50.074    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1669    -169.7415821        0.1730379671E-01   61.82%  46.082         0.15329E-04        50.075    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1670    -169.7415741        0.1409684728E-01   61.83%  46.091         0.72227E-05        50.077    %
 lbfgs> steps:   1671    -169.7415180        0.1731356578E-01   61.89%  46.133         0.32415E-04        50.086    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1672    -169.7415015        0.1378115685E-01   61.89%  46.128         0.11810E-04        50.080    %
 lbfgs> steps:   1673    -169.7413750        0.1903763689E-01   61.91%  46.149         0.53790E-04        50.063    %
 lbfgs> steps:   1674    -169.7412636        0.1890214864E-01   61.93%  46.167         0.43943E-04        50.045    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1675    -169.7410124        0.1971241852E-01   61.99%  46.222         0.91945E-04        50.014    %
 lbfgs> steps:   1676    -169.7403178        0.2575310076E-01   62.14%  46.404         0.24326E-03        49.977    %
 lbfgs> steps:   1677    -169.7406151        0.2890046581E-01   62.13%  46.328         0.11066E-03        50.000    %
 lbfgs> steps:   1678    -169.7410025        0.2007845771E-01   62.05%  46.233         0.14189E-03        50.020    %
 lbfgs> steps:   1679    -169.7410578        0.1859382313E-01   62.03%  46.217         0.32952E-04        50.022    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1680    -169.7409585        0.1317606152E-01   62.06%  46.239         0.39700E-04        50.014    %
 lbfgs> steps:   1681    -169.7407959        0.1646787849E-01   62.11%  46.276         0.60019E-04        50.004    %
 lbfgs> steps:   1682    -169.7406703        0.1858201145E-01   62.14%  46.301         0.42947E-04        49.996    %
 lbfgs> steps:   1683    -169.7403809        0.2260851090E-01   62.22%  46.354         0.96562E-04        49.986    %
 lbfgs> steps:   1684    -169.7400289        0.3548686601E-01   62.31%  46.410         0.12393E-03        49.987    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1685    -169.7401488        0.2286458986E-01   62.28%  46.388         0.34919E-04        49.987    %
 lbfgs> steps:   1686    -169.7401979        0.2289503730E-01   62.25%  46.375         0.49976E-04        49.987    %
 lbfgs> steps:   1687    -169.7401879        0.1775706645E-01   62.24%  46.374         0.19343E-04        49.983    %
 lbfgs> steps:   1688    -169.7401017        0.2232896775E-01   62.24%  46.388         0.42680E-04        49.982    %
 lbfgs> steps:   1689    -169.7401136        0.1809174799E-01   62.23%  46.385         0.16506E-04        49.984    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1690    -169.7401031        0.2606520688E-01   62.23%  46.388         0.50007E-04        50.005    %
 lbfgs> steps:   1691    -169.7400705        0.2392725578E-01   62.22%  46.390         0.29266E-04        50.009    %
 lbfgs> steps:   1692    -169.7399042        0.2404433232E-01   62.20%  46.391         0.10958E-03        50.015    %
 lbfgs> steps:   1693    -169.7397761        0.2700053342E-01   62.18%  46.392         0.81123E-04        50.013    %
 lbfgs> steps:   1694    -169.7396442        0.2964688314E-01   62.14%  46.382         0.10101E-03        49.995    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.4263256415E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1695    -169.7396105        0.3513618503E-01   62.05%  46.367         0.15098E-03        49.937    %
 lbfgs> steps:   1696    -169.7398244        0.3082890596E-01   62.06%  46.336         0.12089E-03        49.921    %
 lbfgs> steps:   1697    -169.7401462        0.2636254357E-01   62.14%  46.311         0.17893E-03        49.927    %
 lbfgs> steps:   1698    -169.7401917        0.3000098708E-01   62.13%  46.326         0.13941E-03        49.929    %
 lbfgs> steps:   1699    -169.7400603        0.2175137746E-01   62.14%  46.308         0.12181E-03        49.960    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1700    -169.7391347        0.5257247963E-01   61.87%  46.423         0.39759E-03        49.853    %
 rwg> NEB coordinates were saved to xyz file "neb.1700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1700"
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1701    -169.7397338        0.5597109472E-01   62.03%  46.282         0.19389E-03        63.002    %
 lbfgs> steps:   1702    -169.7392889        0.1342102173       61.44%  46.610         0.75721E-03        61.661    %
 lbfgs> steps:   1703    -169.7405729        0.5584606761E-01   61.82%  46.241         0.35379E-03        62.218    %
 lbfgs> steps:   1704    -169.7405900        0.4948785290E-01   61.81%  46.153         0.11557E-03        62.076    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1705    -169.7406249        0.4673086290E-01   61.65%  46.071         0.12640E-03        61.433    %
 lbfgs> steps:   1706    -169.7407812        0.7851416015E-01   60.91%  45.880         0.49507E-03        57.958    %
 lbfgs> steps:   1707    -169.7414497        0.1027998916       60.94%  45.745         0.73702E-03        55.586    %
 lbfgs> steps:   1708    -169.7424596        0.5865852113E-01   60.98%  45.661         0.13283E-03        55.145    %
 lbfgs> steps:   1709    -169.7430623        0.5061898327E-01   61.02%  45.563         0.12112E-03        54.658    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1710    -169.7440170        0.4625543664E-01   61.14%  45.446         0.24204E-03        53.976    %
 lbfgs> steps:   1711    -169.7447963        0.6280067679E-01   61.34%  45.370         0.25493E-03        53.309    %
 lbfgs> steps:   1712    -169.7452078        0.3238979881E-01   61.42%  45.330         0.64661E-04        53.110    %
 lbfgs> steps:   1713    -169.7455759        0.3178096892E-01   61.60%  45.267         0.12538E-03        52.722    %
 lbfgs> steps:   1714    -169.7459036        0.2851515998E-01   61.73%  45.232         0.10327E-03        52.477    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1715    -169.7464565        0.2895533829E-01   62.02%  45.203         0.19196E-03        52.062    %
 lbfgs> steps:   1716    -169.7466574        0.2722588278E-01   62.10%  45.209         0.79581E-04        51.912    %
 lbfgs> steps:   1717    -169.7467024        0.2593396096E-01   62.06%  45.235         0.67946E-04        51.872    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1718    -169.7465386        0.3144172088E-01   61.84%  45.316         0.12872E-03        52.164    %
 lbfgs> steps:   1719    -169.7463903        0.3461286436E-01   61.66%  45.387         0.10924E-03        52.492    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1720    -169.7463752        0.2517660250E-01   61.63%  45.381         0.43624E-04        52.538    %
 lbfgs> steps:   1721    -169.7460961        0.2913423112E-01   61.61%  45.441         0.12707E-03        52.774    %
 lbfgs> steps:   1722    -169.7461946        0.2276076826E-01   61.62%  45.419         0.34119E-04        52.659    %
 lbfgs> steps:   1723    -169.7462620        0.1957425167E-01   61.65%  45.414         0.28702E-04        52.588    %
 lbfgs> steps:   1724    -169.7462639        0.1881486912E-01   61.70%  45.442         0.44089E-04        52.582    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1725    -169.7461690        0.2255617188E-01   61.79%  45.519         0.81110E-04        52.714    %
 lbfgs> steps:   1726    -169.7460979        0.2112962558E-01   61.86%  45.591         0.68551E-04        52.841    %
 lbfgs> steps:   1727    -169.7460113        0.2258935950E-01   61.96%  45.681         0.75528E-04        52.970    %
 lbfgs> steps:   1728    -169.7459158        0.2479918688E-01   62.10%  45.805         0.99372E-04        53.087    %
 lbfgs> steps:   1729    -169.7459043        0.3309138925E-01   62.21%  45.855         0.77259E-04        53.009    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1730    -169.7460503        0.2550702998E-01   62.16%  45.772         0.83143E-04        52.810    %
 lbfgs> steps:   1731    -169.7460969        0.3043062063E-01   62.13%  45.728         0.63706E-04        52.743    %
 lbfgs> steps:   1732    -169.7461409        0.1898365579E-01   62.10%  45.694         0.28129E-04        52.725    %
 lbfgs> steps:   1733    -169.7460458        0.3136731223E-01   62.14%  45.736         0.61184E-04        52.806    %
 lbfgs> steps:   1734    -169.7461064        0.1559661133E-01   62.13%  45.716         0.29453E-04        52.748    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1735    -169.7460750        0.2303704527E-01   62.18%  45.749         0.34930E-04        52.738    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.3126388037E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1736    -169.7460672        0.1677933166E-01   62.19%  45.754         0.13847E-04        52.751    %
 lbfgs> steps:   1737    -169.7457104        0.4354678555E-01   62.32%  45.880         0.13705E-03        52.958    %
 lbfgs> steps:   1738    -169.7459402        0.1902195508E-01   62.26%  45.804         0.75227E-04        52.788    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1739    -169.7459084        0.1793130814E-01   62.27%  45.795         0.33565E-04        52.716    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1740    -169.7458502        0.1614460494E-01   62.30%  45.813         0.29884E-04        52.711    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2557953849E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1741    -169.7457051        0.1400367814E-01   62.38%  45.863         0.72396E-04        52.708    %
 lbfgs> steps:   1742    -169.7455400        0.1360422191E-01   62.48%  45.925         0.80315E-04        52.704    %
 lbfgs> steps:   1743    -169.7454110        0.1425081848E-01   62.55%  45.975         0.62126E-04        52.697    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1744    -169.7452980        0.1415455271E-01   62.62%  46.019         0.53655E-04        52.693    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1745    -169.7451159        0.1683806850E-01   62.74%  46.098         0.86787E-04        52.687    %
 lbfgs> steps:   1746    -169.7446778        0.3362368902E-01   63.03%  46.287         0.19190E-03        52.661    %
 lbfgs> steps:   1747    -169.7448808        0.1896997483E-01   62.92%  46.209         0.74393E-04        52.658    %
 lbfgs> steps:   1748    -169.7449674        0.2111100127E-01   62.87%  46.171         0.48374E-04        52.650    %
 lbfgs> steps:   1749    -169.7450958        0.1925315036E-01   62.79%  46.120         0.66679E-04        52.644    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1750    -169.7451154        0.3192420839E-01   62.74%  46.119         0.10084E-03        52.626    %
 lbfgs> steps:   1751    -169.7451119        0.1382141500E-01   62.77%  46.118         0.51267E-04        52.620    %
 lbfgs> steps:   1752    -169.7447921        0.2654019507E-01   62.96%  46.226         0.15732E-03        52.632    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1753    -169.7448890        0.1563448537E-01   62.91%  46.192         0.53300E-04        52.612    %
 lbfgs> steps:   1754    -169.7448880        0.1925474531E-01   62.90%  46.190         0.51547E-04        52.588    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1755    -169.7447979        0.1660660868E-01   62.96%  46.221         0.47032E-04        52.586    %
 lbfgs> steps:   1756    -169.7446100        0.1317676980E-01   63.09%  46.285         0.82889E-04        52.581    %
 lbfgs> steps:   1757    -169.7442691        0.1704339623E-01   63.32%  46.406         0.13423E-03        52.560    %
 lbfgs> steps:   1758    -169.7437252        0.2364961558E-01   63.67%  46.586         0.20328E-03        52.517    %
 lbfgs> steps:   1759    -169.7438539        0.2382126103E-01   63.52%  46.518         0.94371E-04        52.487    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.4263256415E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1760    -169.7444778        0.2750167318E-01   63.02%  46.260         0.28809E-03        52.518    %
 lbfgs> steps:   1761    -169.7446636        0.2645994782E-01   62.87%  46.166         0.85312E-04        52.522    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1762    -169.7446251        0.1809078248E-01   62.92%  46.186         0.48446E-04        52.519    %
 lbfgs> steps:   1763    -169.7441930        0.2750273777E-01   63.25%  46.352         0.19236E-03        52.513    %
 lbfgs> steps:   1764    -169.7444692        0.1323196145E-01   63.03%  46.237         0.11809E-03        52.510    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1765    -169.7443597        0.1877311274E-01   63.11%  46.283         0.43390E-04        52.506    %
 lbfgs> steps:   1766    -169.7443789        0.1060234408E-01   63.10%  46.276         0.91077E-05        52.505    %
 lbfgs> steps:   1767    -169.7442311        0.2873149636E-01   63.19%  46.326         0.50333E-04        52.504    %
 lbfgs> steps:   1768    -169.7443251        0.1338871799E-01   63.13%  46.298         0.33018E-04        52.503    %
 lbfgs> steps:   1769    -169.7443088        0.2026098769E-01   63.13%  46.303         0.15256E-04        52.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1770    -169.7443151        0.1441353023E-01   63.13%  46.302         0.46765E-05        52.502    %
 lbfgs> steps:   1771    -169.7442372        0.2541799714E-01   63.16%  46.322         0.25635E-04        52.501    %
 lbfgs> steps:   1772    -169.7442707        0.1457118073E-01   63.14%  46.313         0.15816E-04        52.498    %
 lbfgs> steps:   1773    -169.7442418        0.2178020796E-01   63.13%  46.320         0.25756E-04        52.499    %
 lbfgs> steps:   1774    -169.7442322        0.1520846833E-01   63.13%  46.319         0.73391E-05        52.495    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1775    -169.7440760        0.2731361818E-01   63.15%  46.337         0.44811E-04        52.479    %
 lbfgs> steps:   1776    -169.7441137        0.1606398106E-01   63.12%  46.323         0.14793E-04        52.475    %
 lbfgs> steps:   1777    -169.7441240        0.1964616398E-01   63.10%  46.317         0.16371E-04        52.477    %
 lbfgs> steps:   1778    -169.7440956        0.1091476784E-01   63.11%  46.318         0.11607E-04        52.470    %
 lbfgs> steps:   1779    -169.7440189        0.1983651868E-01   63.13%  46.335         0.23262E-04        52.466    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1780    -169.7440375        0.1391723081E-01   63.12%  46.329         0.74950E-05        52.465    %
 lbfgs> steps:   1781    -169.7440314        0.1438101100E-01   63.11%  46.330         0.13814E-04        52.466    %
 lbfgs> steps:   1782    -169.7439935        0.1128656369E-01   63.11%  46.335         0.11708E-04        52.461    %
 lbfgs> steps:   1783    -169.7437880        0.1720005599E-01   63.14%  46.374         0.58606E-04        52.447    %
 lbfgs> steps:   1784    -169.7433211        0.2502926148E-01   63.20%  46.464         0.12981E-03        52.422    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1785    -169.7427479        0.3615613957E-01   63.26%  46.574         0.15599E-03        52.404    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1786    -169.7429891        0.2342098980E-01   63.22%  46.519         0.59404E-04        52.403    %
 lbfgs> steps:   1787    -169.7435511        0.2637624469E-01   63.12%  46.383         0.17656E-03        52.424    %
 lbfgs> steps:   1788    -169.7434229        0.1460629656E-01   63.10%  46.386         0.43036E-04        52.402    %
 lbfgs> steps:   1789    -169.7434398        0.1512638922E-01   63.10%  46.382         0.11288E-04        52.405    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1790    -169.7434126        0.1123629522E-01   63.11%  46.391         0.98104E-05        52.406    %
 lbfgs> steps:   1791    -169.7431269        0.2307097287E-01   63.20%  46.483         0.86059E-04        52.418    %
 lbfgs> steps:   1792    -169.7432816        0.1265844673E-01   63.15%  46.428         0.48825E-04        52.410    %
 lbfgs> steps:   1793    -169.7433141        0.1725974134E-01   63.14%  46.417         0.17214E-04        52.414    %
 lbfgs> steps:   1794    -169.7433283        0.1325994030E-01   63.13%  46.413         0.54133E-05        52.414    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1795    -169.7432258        0.2726012827E-01   63.16%  46.440         0.27006E-04        52.420    %
 lbfgs> steps:   1796    -169.7433194        0.1368743848E-01   63.13%  46.414         0.26776E-04        52.419    %
 lbfgs> steps:   1797    -169.7433761        0.2121124001E-01   63.13%  46.403         0.30555E-04        52.432    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1798    -169.7433898        0.1622495307E-01   63.12%  46.399         0.67503E-05        52.432    %
 lbfgs> steps:   1799    -169.7433804        0.2437932459E-01   63.11%  46.395         0.27035E-04        52.440    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1800    -169.7434403        0.1643237220E-01   63.09%  46.378         0.24455E-04        52.445    %
 rwg> NEB coordinates were saved to xyz file "neb.1800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1800"
 lbfgs> steps:   1801    -169.7434816        0.3867256911E-01   63.08%  46.367         0.36114E-04        57.805    %
 lbfgs> steps:   1802    -169.7434946        0.3359551156E-01   63.06%  46.360         0.10803E-04        57.756    %
 lbfgs> steps:   1803    -169.7433545        0.6005537898E-01   62.79%  46.302         0.18122E-03        57.065    %
 lbfgs> steps:   1804    -169.7435193        0.3816423385E-01   62.64%  46.249         0.80586E-04        56.653    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1805    -169.7433207        0.5582298342E-01   62.46%  46.187         0.82406E-04        56.066    %
 lbfgs> steps:   1806    -169.7433044        0.5207357596E-01   62.28%  46.136         0.90045E-04        55.498    %
 lbfgs> steps:   1807    -169.7432824        0.4916568772E-01   62.14%  46.077         0.66742E-04        54.999    %
 lbfgs> steps:   1808    -169.7429278        0.4272585422E-01   62.02%  45.666         0.53688E-03        52.996    %
 lbfgs> steps:   1809    -169.7421395        0.1062731499       62.03%  45.536         0.22003E-03        52.525    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1810    -169.7428691        0.3806691372E-01   61.90%  45.565         0.11513E-03        52.365    %
 lbfgs> steps:   1811    -169.7429250        0.2698712832E-01   61.81%  45.597         0.10953E-03        52.327    %
 lbfgs> steps:   1812    -169.7429113        0.2670377971E-01   61.76%  45.623         0.94569E-04        52.282    %
 lbfgs> steps:   1813    -169.7428239        0.3163093200E-01   61.67%  45.790         0.26868E-03        52.764    %
 lbfgs> steps:   1814    -169.7427679        0.5355898180E-01   61.70%  45.776         0.99816E-04        52.410    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1815    -169.7429441        0.4607988859E-01   61.82%  45.632         0.16500E-03        51.878    %
 lbfgs> steps:   1816    -169.7424732        0.1030532665       61.93%  45.480         0.28335E-03        51.412    %
 lbfgs> steps:   1817    -169.7431813        0.2602508549E-01   61.93%  45.472         0.56692E-04        51.418    %
 lbfgs> steps:   1818    -169.7432137        0.2076819751E-01   61.93%  45.487         0.34085E-04        51.329    %
 lbfgs> steps:   1819    -169.7432294        0.2207573760E-01   61.93%  45.504         0.50402E-04        51.183    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1820    -169.7432823        0.2744670508E-01   61.99%  45.574         0.19324E-03        50.660    %
 lbfgs> steps:   1821    -169.7432920        0.4325940675E-01   62.10%  45.628         0.19857E-03        50.224    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.3126388037E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1822    -169.7433995        0.2947052939E-01   62.06%  45.584         0.50765E-04        50.274    %
 lbfgs> steps:   1823    -169.7434803        0.3439365519E-01   61.95%  45.492         0.13973E-03        50.416    %
 lbfgs> steps:   1824    -169.7435410        0.2594798184E-01   61.87%  45.453         0.79115E-04        50.452    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1825    -169.7435856        0.2596379294E-01   61.81%  45.437         0.64099E-04        50.437    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1826    -169.7436209        0.2371103574E-01   61.80%  45.435         0.24974E-04        50.413    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.8526512829E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1827    -169.7437006        0.2895307394E-01   61.81%  45.451         0.10300E-03        50.328    %
 lbfgs> steps:   1828    -169.7437439        0.2782215068E-01   61.84%  45.457         0.66962E-04        50.284    %
 lbfgs> steps:   1829    -169.7437842        0.2533775509E-01   61.88%  45.476         0.10053E-03        50.239    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1830    -169.7436677        0.4186917269E-01   61.91%  45.546         0.15417E-03        50.153    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1831    -169.7437953        0.1798894702E-01   61.91%  45.494         0.71585E-04        50.168    %
 lbfgs> steps:   1832    -169.7438093        0.1963766886E-01   61.92%  45.480         0.54746E-04        50.191    %
 lbfgs> steps:   1833    -169.7438128        0.1415611781E-01   61.93%  45.481         0.20418E-04        50.196    %
 lbfgs> steps:   1834    -169.7438070        0.1730768718E-01   61.95%  45.500         0.16891E-04        50.198    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1835    -169.7438049        0.1615625237E-01   61.97%  45.516         0.14747E-04        50.209    %
 lbfgs> steps:   1836    -169.7436946        0.2609369604E-01   62.21%  45.795         0.17175E-03        50.390    %
 lbfgs> steps:   1837    -169.7437270        0.2785014414E-01   62.17%  45.723         0.54618E-04        50.296    %
 lbfgs> steps:   1838    -169.7437670        0.1687559965E-01   62.12%  45.670         0.34002E-04        50.252    %
tangent vector problem for image      497 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1839    -169.7437585        0.1564407283E-01   62.15%  45.697         0.23360E-04        50.257    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1840    -169.7437053        0.2257071272E-01   62.26%  45.811         0.78559E-04        50.294    %
 lbfgs> steps:   1841    -169.7436142        0.2873952930E-01   62.41%  45.960         0.12217E-03        50.316    %
 lbfgs> steps:   1842    -169.7435851        0.2201979137E-01   62.42%  45.974         0.62323E-04        50.292    %
 lbfgs> steps:   1843    -169.7435720        0.1812477169E-01   62.41%  45.966         0.24920E-04        50.273    %
 lbfgs> steps:   1844    -169.7434609        0.2606709887E-01   62.48%  46.057         0.10229E-03        50.276    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1845    -169.7434788        0.2070264412E-01   62.44%  46.017         0.25288E-04        50.241    %
 lbfgs> steps:   1846    -169.7434320        0.2431017170E-01   62.43%  46.000         0.56784E-04        50.170    %
 lbfgs> steps:   1847    -169.7433942        0.2255694751E-01   62.42%  46.003         0.42914E-04        50.124    %
 lbfgs> steps:   1848    -169.7432831        0.2147528723E-01   62.43%  46.039         0.10923E-03        50.049    %
 lbfgs> steps:   1849    -169.7432239        0.2364606046E-01   62.47%  46.075         0.72765E-04        50.012    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1850    -169.7431576        0.2307506307E-01   62.54%  46.125         0.10069E-03        49.964    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1851    -169.7427929        0.3582483176E-01   62.81%  46.386         0.39497E-03        49.875    %
 lbfgs> steps:   1852    -169.7429603        0.4152379353E-01   62.79%  46.281         0.12905E-03        49.874    %
 lbfgs> steps:   1853    -169.7432841        0.2988993115E-01   62.60%  46.078         0.29022E-03        49.933    %
 lbfgs> steps:   1854    -169.7431893        0.4509408486E-01   62.52%  46.006         0.57368E-04        49.885    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1855    -169.7432952        0.1842843579E-01   62.54%  46.025         0.29415E-04        49.889    %
 lbfgs> steps:   1856    -169.7431016        0.3629582052E-01   62.69%  46.157         0.17418E-03        49.860    %
 lbfgs> steps:   1857    -169.7432282        0.1490249998E-01   62.60%  46.066         0.95465E-04        49.848    %
 lbfgs> steps:   1858    -169.7431904        0.2228538409E-01   62.62%  46.080         0.32561E-04        49.826    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1859    -169.7431919        0.1594063126E-01   62.62%  46.083         0.91641E-05        49.823    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1860    -169.7429204        0.4990772981E-01   62.73%  46.181         0.14185E-03        49.799    %
 lbfgs> steps:   1861    -169.7431227        0.1915615805E-01   62.66%  46.109         0.83462E-04        49.789    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1862    -169.7430914        0.2042559425E-01   62.64%  46.087         0.27652E-04        49.758    %
 lbfgs> steps:   1863    -169.7430709        0.1624144176E-01   62.65%  46.093         0.21538E-04        49.743    %
 lbfgs> steps:   1864    -169.7430162        0.1265802088E-01   62.67%  46.111         0.48060E-04        49.717    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1865    -169.7428629        0.2050543601E-01   62.73%  46.147         0.11400E-03        49.654    %
 lbfgs> steps:   1866    -169.7425684        0.1932770404E-01   62.79%  46.161         0.19022E-03        49.491    %
 lbfgs> steps:   1867    -169.7423360        0.2498225424E-01   62.84%  46.174         0.13781E-03        49.368    %
 lbfgs> steps:   1868    -169.7424681        0.1732214882E-01   62.81%  46.156         0.76088E-04        49.423    %
 lbfgs> steps:   1869    -169.7424991        0.2441957568E-01   62.83%  46.157         0.43134E-04        49.451    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1870    -169.7425075        0.1741229094E-01   62.83%  46.150         0.17332E-04        49.445    %
 lbfgs> steps:   1871    -169.7423695        0.2473682760E-01   62.86%  46.149         0.78219E-04        49.385    %
 lbfgs> steps:   1872    -169.7423743        0.1815515282E-01   62.86%  46.147         0.15764E-04        49.386    %
 lbfgs> steps:   1873    -169.7423261        0.2461192400E-01   62.87%  46.148         0.32832E-04        49.384    %
 lbfgs> steps:   1874    -169.7422849        0.1785721911E-01   62.88%  46.146         0.31305E-04        49.358    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1875    -169.7420644        0.2539655233E-01   62.92%  46.152         0.11219E-03        49.279    %
 lbfgs> steps:   1876    -169.7420397        0.1946661457E-01   62.92%  46.147         0.24637E-04        49.268    %
 lbfgs> steps:   1877    -169.7420037        0.2619082359E-01   62.91%  46.134         0.36344E-04        49.273    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1878    -169.7419465        0.1920332853E-01   62.92%  46.133         0.39568E-04        49.244    %
 lbfgs> steps:   1879    -169.7416562        0.2654422076E-01   62.97%  46.140         0.14231E-03        49.157    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1880    -169.7416789        0.1929993457E-01   62.95%  46.124         0.23999E-04        49.165    %
 lbfgs> steps:   1881    -169.7418233        0.3301530052E-01   62.89%  46.097         0.11642E-03        49.246    %
 lbfgs> steps:   1882    -169.7417633        0.2087413377E-01   62.91%  46.095         0.53600E-04        49.208    %
 lbfgs> steps:   1883    -169.7414370        0.2952341773E-01   62.96%  46.097         0.15193E-03        49.127    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1884    -169.7415777        0.2003675828E-01   62.90%  46.073         0.71482E-04        49.170    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1885    -169.7418549        0.3263836590E-01   62.79%  46.043         0.19625E-03        49.297    %
 lbfgs> steps:   1886    -169.7417575        0.1922394330E-01   62.82%  46.040         0.76440E-04        49.244    %
 lbfgs> steps:   1887    -169.7413695        0.3291464614E-01   62.91%  46.053         0.18466E-03        49.141    %
 lbfgs> steps:   1888    -169.7416566        0.1910166352E-01   62.82%  46.027         0.14266E-03        49.219    %
 lbfgs> steps:   1889    -169.7418754        0.2610066598E-01   62.77%  46.029         0.13822E-03        49.300    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1890    -169.7418563        0.1974391892E-01   62.77%  46.024         0.17479E-04        49.284    %
 lbfgs> steps:   1891    -169.7416065        0.3037963161E-01   62.82%  46.020         0.11074E-03        49.206    %
 lbfgs> steps:   1892    -169.7418345        0.1830621723E-01   62.76%  46.017         0.11688E-03        49.266    %
 lbfgs> steps:   1893    -169.7420457        0.2191986095E-01   62.71%  46.042         0.14505E-03        49.345    %
 lbfgs> steps:   1894    -169.7419807        0.1464563019E-01   62.72%  46.034         0.37522E-04        49.311    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1895    -169.7413107        0.4682776357E-01   62.85%  46.012         0.29139E-03        49.113    %
 lbfgs> steps:   1896    -169.7417451        0.1946526490E-01   62.77%  46.019         0.17493E-03        49.218    %
 lbfgs> steps:   1897    -169.7418940        0.2032663732E-01   62.74%  46.042         0.99220E-04        49.276    %
 lbfgs> steps:   1898    -169.7417644        0.1118417078E-01   62.77%  46.026         0.75411E-04        49.219    %
 lbfgs> steps:   1899    -169.7414851        0.1974210309E-01   62.83%  46.023         0.14609E-03        49.121    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1900    -169.7414974        0.1297687264E-01   62.83%  46.023         0.14425E-04        49.122    %
 rwg> NEB coordinates were saved to xyz file "neb.1900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.1900"
 lbfgs> steps:   1901    -169.7413779        0.2942181487E-01   62.85%  46.030         0.46969E-04        56.111    %
 lbfgs> steps:   1902    -169.7414289        0.3199150381E-01   62.84%  46.043         0.43989E-04        56.027    %
 lbfgs> steps:   1903    -169.7419462        0.5434224435E-01   62.65%  46.192         0.46650E-03        55.248    %
 lbfgs> steps:   1904    -169.7419096        0.7093640288E-01   62.52%  46.215         0.13487E-03        54.731    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1905    -169.7419142        0.4365840270E-01   62.53%  46.162         0.14339E-03        54.850    %
 lbfgs> steps:   1906    -169.7416984        0.3213578505E-01   62.47%  46.111         0.14777E-03        54.622    %
 lbfgs> steps:   1907    -169.7417132        0.3601576311E-01   62.29%  46.115         0.11902E-03        53.924    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1908    -169.7418226        0.5030851481E-01   62.20%  46.145         0.40990E-03        51.871    %
 lbfgs> steps:   1909    -169.7409218        0.8254254696E-01   62.42%  45.994         0.33143E-03        50.745    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1910    -169.7411866        0.3504677352E-01   62.34%  45.948         0.95920E-04        50.571    %
 lbfgs> steps:   1911    -169.7409703        0.2622379317E-01   62.12%  45.900         0.16991E-03        50.441    %
 lbfgs> steps:   1912    -169.7408514        0.2610993654E-01   62.04%  45.878         0.86122E-04        50.309    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1913    -169.7407144        0.2400979801E-01   61.97%  45.854         0.86670E-04        50.194    %
 lbfgs> steps:   1914    -169.7402662        0.2874177557E-01   61.90%  45.829         0.22214E-03        50.171    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1915    -169.7403549        0.3206289229E-01   62.01%  45.831         0.13264E-03        49.731    %
 lbfgs> steps:   1916    -169.7407399        0.3090245500E-01   62.32%  45.842         0.25328E-03        49.232    %
 lbfgs> steps:   1917    -169.7409402        0.6680834721E-01   62.91%  45.882         0.40900E-03        48.868    %
 lbfgs> steps:   1918    -169.7410532        0.1962074621E-01   62.68%  45.839         0.15554E-03        48.880    %
 lbfgs> steps:   1919    -169.7408472        0.1982780961E-01   62.45%  45.818         0.14246E-03        48.927    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      485 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1920    -169.7408385        0.1614374094E-01   62.44%  45.813         0.20759E-04        48.877    %
 lbfgs> steps:   1921    -169.7408290        0.2216087741E-01   62.47%  45.814         0.70342E-04        48.728    %
 lbfgs> steps:   1922    -169.7407352        0.2471562327E-01   62.44%  45.803         0.64874E-04        48.650    %
 lbfgs> steps:   1923    -169.7404485        0.4057624627E-01   62.43%  45.788         0.21223E-03        48.339    %
 lbfgs> steps:   1924    -169.7405283        0.2102276312E-01   62.40%  45.765         0.30621E-04        48.337    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1925    -169.7405839        0.2218173816E-01   62.40%  45.751         0.49408E-04        48.363    %
 lbfgs> steps:   1926    -169.7405999        0.1801327199E-01   62.40%  45.739         0.25361E-04        48.331    %
 lbfgs> steps:   1927    -169.7405455        0.2247473194E-01   62.39%  45.720         0.11153E-03        48.231    %
 lbfgs> steps:   1928    -169.7405240        0.1971740989E-01   62.38%  45.712         0.31208E-04        48.195    %
 lbfgs> steps:   1929    -169.7404774        0.2084285178E-01   62.38%  45.703         0.43294E-04        48.125    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1930    -169.7403811        0.2274433980E-01   62.36%  45.685         0.80776E-04        48.000    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1931    -169.7401169        0.2745808386E-01   62.30%  45.640         0.19212E-03        47.743    %
 lbfgs> steps:   1932    -169.7400303        0.2953895365E-01   62.26%  45.595         0.69882E-04        47.641    %
 lbfgs> steps:   1933    -169.7400920        0.2397685478E-01   62.25%  45.576         0.40048E-04        47.658    %
 lbfgs> steps:   1934    -169.7402288        0.2465614322E-01   62.25%  45.564         0.17207E-03        47.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1935    -169.7401476        0.1811820084E-01   62.22%  45.531         0.87724E-04        47.664    %
 lbfgs> steps:   1936    -169.7400996        0.1601582264E-01   62.21%  45.523         0.44898E-04        47.617    %
 lbfgs> steps:   1937    -169.7400333        0.1552340463E-01   62.20%  45.516         0.48929E-04        47.562    %
 lbfgs> steps:   1938    -169.7399449        0.1904600046E-01   62.18%  45.521         0.72356E-04        47.487    %
 lbfgs> steps:   1939    -169.7398503        0.2678582545E-01   62.14%  45.546         0.85978E-04        47.404    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1940    -169.7398941        0.1886988610E-01   62.14%  45.538         0.19442E-04        47.419    %
 lbfgs> steps:   1941    -169.7399450        0.2149505040E-01   62.17%  45.535         0.47912E-04        47.465    %
 lbfgs> steps:   1942    -169.7399780        0.1777794173E-01   62.18%  45.528         0.27202E-04        47.493    %
 lbfgs> steps:   1943    -169.7400126        0.1669862074E-01   62.20%  45.526         0.46080E-04        47.541    %
 lbfgs> steps:   1944    -169.7400163        0.1393818279E-01   62.21%  45.532         0.11673E-04        47.551    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1945    -169.7400086        0.1484051945E-01   62.23%  45.550         0.17916E-04        47.567    %
 lbfgs> steps:   1946    -169.7400033        0.1340495212E-01   62.24%  45.562         0.12319E-04        47.579    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      492 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1947    -169.7399337        0.1702607908E-01   62.32%  45.649         0.56577E-04        47.625    %
 lbfgs> steps:   1948    -169.7399114        0.1758146186E-01   62.34%  45.667         0.17999E-04        47.624    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1949    -169.7398988        0.1565738359E-01   62.33%  45.656         0.23973E-04        47.602    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1950    -169.7398240        0.1527600080E-01   62.36%  45.692         0.39905E-04        47.591    %
 lbfgs> steps:   1951    -169.7397370        0.1668670177E-01   62.40%  45.743         0.40076E-04        47.589    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.3410605132E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1952    -169.7396810        0.1426719266E-01   62.43%  45.778         0.26479E-04        47.589    %
 lbfgs> steps:   1953    -169.7392533        0.3102716373E-01   62.60%  46.003         0.15996E-03        47.589    %
 lbfgs> steps:   1954    -169.7394638        0.3798751490E-01   62.49%  45.842         0.12094E-03        47.602    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1955    -169.7395950        0.1470932153E-01   62.43%  45.782         0.43246E-04        47.568    %
 lbfgs> steps:   1956    -169.7394818        0.1919800873E-01   62.46%  45.831         0.43583E-04        47.559    %
 lbfgs> steps:   1957    -169.7394819        0.1190185075E-01   62.46%  45.832         0.93718E-05        47.560    %
 lbfgs> steps:   1958    -169.7392475        0.3387857876E-01   62.54%  45.920         0.70702E-04        47.569    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.2842170943E-13    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   1959    -169.7393938        0.1615780437E-01   62.48%  45.858         0.42987E-04        47.552    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1960    -169.7393406        0.2032091268E-01   62.47%  45.849         0.21528E-04        47.530    %
 lbfgs> steps:   1961    -169.7393423        0.1210683099E-01   62.47%  45.850         0.83937E-05        47.530    %
 lbfgs> steps:   1962    -169.7391470        0.3425748094E-01   62.51%  45.902         0.55358E-04        47.538    %
 lbfgs> steps:   1963    -169.7392430        0.1687504132E-01   62.47%  45.863         0.28804E-04        47.517    %
 lbfgs> steps:   1964    -169.7391724        0.1907664758E-01   62.44%  45.840         0.25249E-04        47.486    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1965    -169.7391556        0.1330255533E-01   62.44%  45.842         0.93195E-05        47.483    %
 lbfgs> steps:   1966    -169.7388470        0.3606883569E-01   62.45%  45.884         0.78448E-04        47.463    %
 lbfgs> steps:   1967    -169.7389503        0.1840951360E-01   62.41%  45.840         0.31556E-04        47.438    %
 lbfgs> steps:   1968    -169.7388476        0.1906003159E-01   62.36%  45.798         0.34015E-04        47.381    %
 lbfgs> steps:   1969    -169.7388224        0.1244582271E-01   62.36%  45.801         0.11437E-04        47.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1970    -169.7385462        0.3459166386E-01   62.38%  45.848         0.69835E-04        47.358    %
 lbfgs> steps:   1971    -169.7386603        0.1729019938E-01   62.34%  45.804         0.35025E-04        47.335    %
 lbfgs> steps:   1972    -169.7386093        0.1912500208E-01   62.31%  45.777         0.25719E-04        47.295    %
 lbfgs> steps:   1973    -169.7385920        0.1238797507E-01   62.31%  45.781         0.10056E-04        47.293    %
 lbfgs> steps:   1974    -169.7384161        0.2887520997E-01   62.34%  45.824         0.51206E-04        47.292    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1975    -169.7384772        0.1565435340E-01   62.31%  45.791         0.26812E-04        47.269    %
 lbfgs> steps:   1976    -169.7384255        0.1893187060E-01   62.29%  45.771         0.26819E-04        47.237    %
 lbfgs> steps:   1977    -169.7384119        0.1236502836E-01   62.29%  45.775         0.94737E-05        47.236    %
 lbfgs> steps:   1978    -169.7382662        0.2626014153E-01   62.32%  45.813         0.45039E-04        47.238    %
 lbfgs> steps:   1979    -169.7383007        0.1517370515E-01   62.30%  45.786         0.23946E-04        47.215    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1980    -169.7382254        0.1883691682E-01   62.29%  45.774         0.30773E-04        47.178    %
 lbfgs> steps:   1981    -169.7382156        0.1168308273E-01   62.29%  45.777         0.10001E-04        47.178    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.3126388037E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   1982    -169.7381195        0.2198075432E-01   62.31%  45.804         0.34041E-04        47.184    %
 lbfgs> steps:   1983    -169.7381194        0.1355100136E-01   62.30%  45.787         0.18226E-04        47.165    %
 lbfgs> steps:   1984    -169.7380378        0.1704695433E-01   62.30%  45.784         0.27236E-04        47.138    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1985    -169.7380276        0.1100772784E-01   62.30%  45.786         0.81639E-05        47.138    %
 lbfgs> steps:   1986    -169.7379367        0.1829446315E-01   62.31%  45.804         0.27888E-04        47.140    %
 lbfgs> steps:   1987    -169.7379098        0.1291434839E-01   62.31%  45.797         0.12483E-04        47.124    %
 lbfgs> steps:   1988    -169.7377584        0.1582588691E-01   62.31%  45.802         0.37246E-04        47.086    %
 lbfgs> steps:   1989    -169.7377170        0.1160977612E-01   62.31%  45.804         0.11760E-04        47.082    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1990    -169.7374536        0.1886033512E-01   62.32%  45.827         0.58632E-04        47.050    %
 lbfgs> steps:   1991    -169.7374828        0.1329495025E-01   62.31%  45.817         0.10961E-04        47.048    %
 lbfgs> steps:   1992    -169.7374058        0.1646121371E-01   62.31%  45.812         0.21502E-04        47.028    %
 lbfgs> steps:   1993    -169.7373331        0.1451138883E-01   62.31%  45.814         0.15669E-04        47.016    %
 lbfgs> steps:   1994    -169.7368536        0.1949221615E-01   62.31%  45.837         0.96152E-04        46.943    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   1995    -169.7368613        0.1516288852E-01   62.30%  45.819         0.21851E-04        46.929    %
 lbfgs> steps:   1996    -169.7369571        0.1424122111E-01   62.30%  45.807         0.26958E-04        46.935    %
 lbfgs> steps:   1997    -169.7369308        0.1353873699E-01   62.30%  45.807         0.11782E-04        46.924    %
 lbfgs> steps:   1998    -169.7367218        0.1817462785E-01   62.32%  45.834         0.98562E-04        46.838    %
 lbfgs> steps:   1999    -169.7366665        0.2439358163E-01   62.33%  45.842         0.25689E-04        46.825    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2000    -169.7367492        0.1711822806E-01   62.33%  45.825         0.34204E-04        46.851    %
 rwg> NEB coordinates were saved to xyz file "neb.2000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2000"
 lbfgs> steps:   2001    -169.7367610        0.3171651589E-01   62.34%  45.823         0.32929E-04        54.491    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.3410605132E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2002    -169.7367576        0.2831087644E-01   62.32%  45.821         0.12892E-04        54.415    %
 lbfgs> steps:   2003    -169.7365439        0.4194500792E-01   62.18%  45.833         0.77870E-04        53.803    %
 lbfgs> steps:   2004    -169.7364285        0.3376664879E-01   62.04%  45.840         0.74350E-04        53.177    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2005    -169.7358007        0.5535654819E-01   61.77%  45.834         0.18786E-03        51.428    %
 lbfgs> steps:   2006    -169.7358094        0.3475092730E-01   61.73%  45.779         0.65223E-04        50.890    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2007    -169.7355602        0.3573093971E-01   61.68%  45.666         0.13285E-03        50.035    %
 lbfgs> steps:   2008    -169.7354365        0.2972411968E-01   61.67%  45.599         0.78342E-04        49.624    %
 lbfgs> steps:   2009    -169.7353342        0.2450229070E-01   61.64%  45.530         0.84191E-04        49.178    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2010    -169.7352827        0.2651670385E-01   61.60%  45.491         0.54371E-04        48.885    %
 lbfgs> steps:   2011    -169.7352875        0.2391821438E-01   61.54%  45.467         0.47034E-04        48.846    %
 lbfgs> steps:   2012    -169.7352831        0.3073988473E-01   61.42%  45.461         0.10839E-03        48.984    %
 lbfgs> steps:   2013    -169.7353381        0.2006260891E-01   61.42%  45.458         0.26897E-04        48.956    %
 lbfgs> steps:   2014    -169.7353603        0.2024412917E-01   61.45%  45.467         0.31771E-04        48.900    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2015    -169.7353651        0.1855664977E-01   61.47%  45.480         0.37351E-04        48.843    %
 lbfgs> steps:   2016    -169.7353424        0.2234477560E-01   61.47%  45.507         0.55558E-04        48.800    %
 lbfgs> steps:   2017    -169.7353420        0.1757418664E-01   61.48%  45.506         0.19282E-04        48.763    %
 lbfgs> steps:   2018    -169.7352818        0.2533984038E-01   61.52%  45.529         0.70142E-04        48.649    %
 lbfgs> steps:   2019    -169.7352699        0.2087535688E-01   61.53%  45.514         0.24052E-04        48.578    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.3410605132E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2020    -169.7351919        0.2272723435E-01   61.54%  45.487         0.63445E-04        48.386    %
 lbfgs> steps:   2021    -169.7351436        0.2144504278E-01   61.56%  45.475         0.41171E-04        48.255    %
 lbfgs> steps:   2022    -169.7350422        0.1841558668E-01   61.57%  45.450         0.74832E-04        47.999    %
 lbfgs> steps:   2023    -169.7350284        0.1829214628E-01   61.60%  45.447         0.23412E-04        47.943    %
 lbfgs> steps:   2024    -169.7350291        0.1689477713E-01   61.62%  45.448         0.22215E-04        47.922    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2025    -169.7350173        0.1936334376E-01   61.67%  45.473         0.57367E-04        47.906    %
 lbfgs> steps:   2026    -169.7349863        0.1896025576E-01   61.69%  45.473         0.29388E-04        47.823    %
 lbfgs> steps:   2027    -169.7349742        0.1651348197E-01   61.70%  45.470         0.16450E-04        47.784    %
 lbfgs> steps:   2028    -169.7348747        0.1811466461E-01   61.77%  45.486         0.68601E-04        47.642    %
 lbfgs> steps:   2029    -169.7348407        0.1956130003E-01   61.80%  45.496         0.28430E-04        47.595    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2030    -169.7348349        0.1618099742E-01   61.81%  45.499         0.14112E-04        47.579    %
 lbfgs> steps:   2031    -169.7345871        0.2920067043E-01   61.94%  45.581         0.14388E-03        47.422    %
 lbfgs> steps:   2032    -169.7346808        0.1795450733E-01   61.90%  45.533         0.44264E-04        47.412    %
 lbfgs> steps:   2033    -169.7346953        0.2094956835E-01   61.86%  45.504         0.43036E-04        47.414    %
 lbfgs> steps:   2034    -169.7346747        0.1407469471E-01   61.88%  45.512         0.24278E-04        47.382    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2035    -169.7345570        0.2294716024E-01   61.95%  45.553         0.74263E-04        47.307    %
tangent vector problem for image        1 WMINUS and WPLUS=    0.3126388037E-12    0.8526512829E-13 EL,EM,ER=    0.1992566750-319    -173.9284266        -173.9284266    
 lbfgs> steps:   2036    -169.7345687        0.1912024888E-01   61.92%  45.530         0.25641E-04        47.290    %
 lbfgs> steps:   2037    -169.7344548        0.3058540310E-01   61.83%  45.496         0.77611E-04        47.240    %
 lbfgs> steps:   2038    -169.7344798        0.1669242797E-01   61.85%  45.496         0.18697E-04        47.218    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.3979039320E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2039    -169.7344049        0.2515998420E-01   61.91%  45.521         0.50441E-04        47.167    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2040    -169.7344170        0.1576251747E-01   61.87%  45.502         0.25441E-04        47.170    %
 lbfgs> steps:   2041    -169.7344090        0.1765455290E-01   61.87%  45.504         0.18457E-04        47.177    %
 lbfgs> steps:   2042    -169.7343955        0.1525716687E-01   61.88%  45.509         0.13479E-04        47.165    %
 lbfgs> steps:   2043    -169.7340895        0.3034483055E-01   62.06%  45.638         0.18235E-03        47.028    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       10 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2044    -169.7342313        0.1723041287E-01   61.95%  45.559         0.81106E-04        47.079    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2045    -169.7342324        0.2153557804E-01   61.91%  45.535         0.31773E-04        47.101    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2046    -169.7342212        0.1364101459E-01   61.93%  45.545         0.18533E-04        47.083    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.2273736754E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.2273736754E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2047    -169.7340860        0.2593767762E-01   62.02%  45.611         0.80215E-04        47.026    %
 lbfgs> steps:   2048    -169.7341508        0.1614652664E-01   61.97%  45.570         0.41077E-04        47.056    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2049    -169.7341257        0.2165640362E-01   61.94%  45.555         0.37864E-04        47.083    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2050    -169.7341154        0.1488268398E-01   61.95%  45.556         0.13018E-04        47.073    %
 lbfgs> steps:   2051    -169.7339826        0.2579996350E-01   62.00%  45.592         0.66081E-04        47.035    %
 lbfgs> steps:   2052    -169.7339832        0.1831662315E-01   61.97%  45.578         0.24669E-04        47.045    %
 lbfgs> steps:   2053    -169.7339087        0.2136159175E-01   61.95%  45.575         0.43855E-04        47.056    %
 lbfgs> steps:   2054    -169.7339034        0.1391985581E-01   61.96%  45.577         0.11215E-04        47.045    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2055    -169.7336723        0.3659206247E-01   62.03%  45.620         0.91125E-04        47.001    %
 lbfgs> steps:   2056    -169.7337858        0.1925665525E-01   61.99%  45.593         0.37876E-04        47.014    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2057    -169.7337918        0.1815926670E-01   61.97%  45.581         0.22584E-04        47.017    %
 lbfgs> steps:   2058    -169.7337652        0.1280603868E-01   61.98%  45.586         0.17148E-04        47.006    %
 lbfgs> steps:   2059    -169.7331957        0.5055379341E-01   62.16%  45.692         0.21099E-03        46.890    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2060    -169.7335305        0.2327142735E-01   62.05%  45.620         0.10516E-03        46.931    %
 lbfgs> steps:   2061    -169.7335664        0.1777648811E-01   61.98%  45.575         0.48012E-04        46.924    %
 lbfgs> steps:   2062    -169.7335165        0.1203281583E-01   62.00%  45.589         0.31086E-04        46.906    %
 lbfgs> steps:   2063    -169.7332674        0.2722767288E-01   62.10%  45.652         0.11567E-03        46.839    %
 lbfgs> steps:   2064    -169.7333526        0.1861466955E-01   62.05%  45.618         0.43813E-04        46.850    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2065    -169.7333737        0.2038248477E-01   62.00%  45.582         0.49643E-04        46.849    %
 lbfgs> steps:   2066    -169.7333268        0.1512267424E-01   62.01%  45.590         0.26605E-04        46.827    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1989519660E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2067    -169.7330301        0.2768381912E-01   62.12%  45.650         0.13175E-03        46.732    %
 lbfgs> steps:   2068    -169.7330898        0.1882800937E-01   62.06%  45.613         0.46494E-04        46.731    %
 lbfgs> steps:   2069    -169.7330662        0.2184540415E-01   62.01%  45.591         0.49389E-04        46.719    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2070    -169.7330502        0.1584949489E-01   62.01%  45.590         0.12729E-04        46.706    %
 lbfgs> steps:   2071    -169.7327551        0.3794892460E-01   62.10%  45.637         0.11277E-03        46.627    %
 lbfgs> steps:   2072    -169.7328772        0.2037309902E-01   62.03%  45.604         0.50862E-04        46.637    %
 lbfgs> steps:   2073    -169.7328958        0.1924453069E-01   61.99%  45.583         0.36863E-04        46.636    %
 lbfgs> steps:   2074    -169.7328585        0.1459208462E-01   62.00%  45.587         0.21072E-04        46.616    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2075    -169.7323060        0.4364361713E-01   62.17%  45.678         0.22066E-03        46.449    %
 lbfgs> steps:   2076    -169.7325686        0.2361930007E-01   62.06%  45.618         0.91547E-04        46.490    %
 lbfgs> steps:   2077    -169.7326411        0.2183582708E-01   61.96%  45.564         0.66221E-04        46.490    %
 lbfgs> steps:   2078    -169.7325974        0.1613877284E-01   61.98%  45.570         0.27044E-04        46.465    %
 lbfgs> steps:   2079    -169.7318435        0.5675983954E-01   62.17%  45.697         0.27556E-03        46.258    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2080    -169.7323764        0.2368807605E-01   62.02%  45.592         0.17306E-03        46.362    %
 lbfgs> steps:   2081    -169.7325254        0.2000930028E-01   61.93%  45.540         0.86219E-04        46.404    %
 lbfgs> steps:   2082    -169.7324860        0.1519518247E-01   61.94%  45.543         0.25210E-04        46.380    %
 lbfgs> steps:   2083    -169.7319715        0.4079005410E-01   62.06%  45.634         0.22473E-03        46.192    %
 lbfgs> steps:   2084    -169.7322627        0.2523496717E-01   61.97%  45.567         0.11405E-03        46.265    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2085    -169.7325356        0.2886454649E-01   61.84%  45.483         0.15980E-03        46.386    %
 lbfgs> steps:   2086    -169.7325474        0.2001807492E-01   61.83%  45.477         0.15249E-04        46.374    %
 lbfgs> steps:   2087    -169.7324194        0.2475919879E-01   61.87%  45.496         0.65946E-04        46.314    %
 lbfgs> steps:   2088    -169.7325031        0.1845924756E-01   61.83%  45.471         0.45493E-04        46.343    %
 lbfgs> steps:   2089    -169.7325688        0.2287097770E-01   61.82%  45.464         0.70571E-04        46.378    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2090    -169.7325619        0.1963961657E-01   61.81%  45.463         0.33590E-04        46.364    %
 lbfgs> steps:   2091    -169.7324478        0.2395775643E-01   61.82%  45.491         0.10371E-03        46.298    %
 lbfgs> steps:   2092    -169.7324025        0.2128469502E-01   61.85%  45.502         0.42317E-04        46.277    %
 lbfgs> steps:   2093    -169.7321585        0.2887536952E-01   62.07%  45.558         0.19185E-03        46.208    %
 lbfgs> steps:   2094    -169.7319508        0.3330758437E-01   62.27%  45.613         0.19666E-03        46.180    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2095    -169.7319236        0.3432144010E-01   62.33%  45.633         0.85347E-04        46.176    %
 lbfgs> steps:   2096    -169.7321346        0.2216462735E-01   62.23%  45.567         0.11678E-03        46.223    %
 lbfgs> steps:   2097    -169.7322542        0.2712821689E-01   62.13%  45.523         0.12052E-03        46.279    %
 lbfgs> steps:   2098    -169.7322932        0.1318856245E-01   62.11%  45.514         0.16746E-04        46.278    %
 lbfgs> steps:   2099    -169.7321567        0.3001448722E-01   62.20%  45.550         0.78905E-04        46.251    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2100    -169.7322395        0.1367791601E-01   62.15%  45.531         0.41905E-04        46.263    %
 rwg> NEB coordinates were saved to xyz file "neb.2100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2100"
 lbfgs> steps:   2101    -169.7322220        0.2953579555E-01   62.16%  45.540         0.11627E-04        55.388    %
 lbfgs> steps:   2102    -169.7322354        0.2929600774E-01   62.14%  45.535         0.17762E-04        55.314    %
 lbfgs> steps:   2103    -169.7323641        0.4271953284E-01   61.41%  45.492         0.44768E-03        53.297    %
 lbfgs> steps:   2104    -169.7321861        0.7115863309E-01   61.09%  45.475         0.22594E-03        51.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2105    -169.7324318        0.4298484474E-01   61.19%  45.434         0.87805E-04        52.128    %
 lbfgs> steps:   2106    -169.7324693        0.3093378735E-01   61.25%  45.351         0.14504E-03        51.833    %
 lbfgs> steps:   2107    -169.7324329        0.3355656487E-01   61.15%  45.291         0.14193E-03        50.777    %
 lbfgs> steps:   2108    -169.7325046        0.3834348356E-01   61.31%  45.234         0.26656E-03        49.552    %
 lbfgs> steps:   2109    -169.7327399        0.3842760309E-01   61.68%  45.191         0.17396E-03        49.133    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2110    -169.7330432        0.3173668005E-01   61.84%  45.148         0.10805E-03        48.997    %
 lbfgs> steps:   2111    -169.7335464        0.3638696832E-01   61.98%  45.124         0.24619E-03        48.671    %
 lbfgs> steps:   2112    -169.7336601        0.4346637523E-01   61.90%  45.123         0.85736E-04        48.519    %
 lbfgs> steps:   2113    -169.7336813        0.2669230031E-01   61.85%  45.105         0.48236E-04        48.536    %
 lbfgs> steps:   2114    -169.7335950        0.2636894920E-01   61.67%  45.098         0.90588E-04        48.515    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2115    -169.7336782        0.1993863619E-01   61.61%  45.092         0.49851E-04        48.464    %
 lbfgs> steps:   2116    -169.7338089        0.2566065556E-01   61.49%  45.117         0.11086E-03        48.543    %
 lbfgs> steps:   2117    -169.7338520        0.2178216858E-01   61.45%  45.128         0.41560E-04        48.586    %
 lbfgs> steps:   2118    -169.7339139        0.2416546114E-01   61.45%  45.168         0.93718E-04        48.620    %
 lbfgs> steps:   2119    -169.7339226        0.2257875512E-01   61.48%  45.183         0.37514E-04        48.557    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2120    -169.7338491        0.2360760880E-01   61.60%  45.230         0.98243E-04        48.329    %
 lbfgs> steps:   2121    -169.7337982        0.2517299000E-01   61.70%  45.234         0.66266E-04        48.253    %
 lbfgs> steps:   2122    -169.7338343        0.1953047420E-01   61.73%  45.209         0.38453E-04        48.228    %
 lbfgs> steps:   2123    -169.7338638        0.1978028980E-01   61.77%  45.209         0.49366E-04        48.184    %
 lbfgs> steps:   2124    -169.7338678        0.1557359915E-01   61.79%  45.220         0.16418E-04        48.171    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2125    -169.7338525        0.1851903181E-01   61.84%  45.250         0.28525E-04        48.149    %
 lbfgs> steps:   2126    -169.7338407        0.1731630318E-01   61.88%  45.275         0.22920E-04        48.115    %
 lbfgs> steps:   2127    -169.7336226        0.2608893822E-01   62.31%  45.541         0.21110E-03        47.889    %
 lbfgs> steps:   2128    -169.7335947        0.3034671439E-01   62.40%  45.580         0.53026E-04        47.822    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2129    -169.7336872        0.2057839245E-01   62.27%  45.486         0.62682E-04        47.860    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2130    -169.7336430        0.2475662227E-01   62.36%  45.518         0.57346E-04        47.793    %
 lbfgs> steps:   2131    -169.7336422        0.1438624227E-01   62.38%  45.526         0.19654E-04        47.765    %
 lbfgs> steps:   2132    -169.7333903        0.4451632994E-01   62.65%  45.670         0.13597E-03        47.612    %
 lbfgs> steps:   2133    -169.7335599        0.1997077162E-01   62.50%  45.577         0.72154E-04        47.669    %
 lbfgs> steps:   2134    -169.7335444        0.1645366462E-01   62.48%  45.553         0.20894E-04        47.650    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2135    -169.7335090        0.1367367417E-01   62.52%  45.572         0.29085E-04        47.606    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2136    -169.7333892        0.1491346511E-01   62.67%  45.635         0.88868E-04        47.489    %
 lbfgs> steps:   2137    -169.7332534        0.1677194612E-01   62.81%  45.685         0.86831E-04        47.373    %
 lbfgs> steps:   2138    -169.7330239        0.1917135756E-01   63.01%  45.764         0.13861E-03        47.182    %
 lbfgs> steps:   2139    -169.7330543        0.1711016046E-01   62.97%  45.741         0.27043E-04        47.199    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2140    -169.7330502        0.1626113435E-01   62.94%  45.723         0.30554E-04        47.197    %
 lbfgs> steps:   2141    -169.7330483        0.1662722219E-01   62.88%  45.698         0.52656E-04        47.215    %
 lbfgs> steps:   2142    -169.7330522        0.1918467501E-01   62.84%  45.691         0.36712E-04        47.235    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2143    -169.7330657        0.1628347715E-01   62.83%  45.688         0.17786E-04        47.247    %
 lbfgs> steps:   2144    -169.7330717        0.2151804418E-01   62.83%  45.711         0.63396E-04        47.299    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2145    -169.7330818        0.1558784394E-01   62.83%  45.699         0.16861E-04        47.287    %
 lbfgs> steps:   2146    -169.7330746        0.1413686349E-01   62.85%  45.693         0.28117E-04        47.270    %
 lbfgs> steps:   2147    -169.7330717        0.1151795039E-01   62.86%  45.697         0.12137E-04        47.276    %
 lbfgs> steps:   2148    -169.7330626        0.1201575836E-01   62.88%  45.713         0.23008E-04        47.289    %
 lbfgs> steps:   2149    -169.7330292        0.1445758914E-01   62.91%  45.756         0.44874E-04        47.304    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2150    -169.7329804        0.2396050335E-01   62.95%  45.805         0.40398E-04        47.317    %
 lbfgs> steps:   2151    -169.7330147        0.1477344679E-01   62.94%  45.778         0.25619E-04        47.312    %
 lbfgs> steps:   2152    -169.7330098        0.1903494094E-01   62.96%  45.781         0.27124E-04        47.316    %
 lbfgs> steps:   2153    -169.7330118        0.1233899813E-01   62.96%  45.781         0.99499E-05        47.316    %
 lbfgs> steps:   2154    -169.7329811        0.1916797228E-01   62.98%  45.802         0.22144E-04        47.323    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2155    -169.7329832        0.1419348240E-01   62.98%  45.802         0.71906E-05        47.322    %
 lbfgs> steps:   2156    -169.7329327        0.2241726744E-01   63.00%  45.825         0.32903E-04        47.327    %
 lbfgs> steps:   2157    -169.7329319        0.1571920350E-01   63.00%  45.828         0.11626E-04        47.327    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      485 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2158    -169.7328519        0.2231410513E-01   63.01%  45.855         0.45003E-04        47.337    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2159    -169.7328302        0.1808254705E-01   63.02%  45.865         0.21711E-04        47.339    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2160    -169.7326909        0.2791801508E-01   63.03%  45.898         0.73558E-04        47.345    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2161    -169.7327237        0.1658312344E-01   63.02%  45.887         0.13422E-04        47.345    %
 lbfgs> steps:   2162    -169.7326986        0.2387412234E-01   63.03%  45.885         0.21923E-04        47.351    %
 lbfgs> steps:   2163    -169.7326965        0.1676807768E-01   63.02%  45.881         0.11653E-04        47.348    %
 lbfgs> steps:   2164    -169.7325197        0.3105152068E-01   63.01%  45.891         0.84143E-04        47.347    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2165    -169.7325578        0.2019457729E-01   63.00%  45.871         0.17750E-04        47.344    %
 lbfgs> steps:   2166    -169.7325259        0.3101157283E-01   62.97%  45.830         0.47762E-04        47.337    %
 lbfgs> steps:   2167    -169.7325262        0.1909725411E-01   62.96%  45.831         0.24992E-04        47.332    %
 lbfgs> steps:   2168    -169.7324429        0.2208747076E-01   62.95%  45.832         0.42825E-04        47.326    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2169    -169.7324671        0.1331802441E-01   62.93%  45.811         0.21911E-04        47.318    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2170    -169.7324832        0.1698858104E-01   62.94%  45.810         0.21672E-04        47.319    %
 lbfgs> steps:   2171    -169.7324780        0.1676877796E-01   62.93%  45.807         0.14146E-04        47.314    %
 lbfgs> steps:   2172    -169.7323397        0.2370815078E-01   62.86%  45.808         0.10956E-03        47.252    %
 lbfgs> steps:   2173    -169.7323754        0.1746521758E-01   62.90%  45.806         0.33862E-04        47.274    %
 lbfgs> steps:   2174    -169.7323986        0.1248349288E-01   62.92%  45.807         0.27467E-04        47.290    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2175    -169.7324086        0.1246376428E-01   62.96%  45.825         0.30643E-04        47.307    %
 lbfgs> steps:   2176    -169.7323932        0.1182753795E-01   62.98%  45.842         0.16222E-04        47.313    %
 lbfgs> steps:   2177    -169.7323613        0.1286649331E-01   63.03%  45.875         0.26763E-04        47.322    %
 lbfgs> steps:   2178    -169.7322223        0.2193785431E-01   63.17%  46.012         0.98132E-04        47.374    %
 lbfgs> steps:   2179    -169.7321821        0.2396623856E-01   63.20%  46.025         0.52555E-04        47.384    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2180    -169.7322396        0.1688699970E-01   63.12%  45.955         0.47993E-04        47.349    %
 lbfgs> steps:   2181    -169.7322218        0.1562228633E-01   63.15%  45.971         0.21901E-04        47.362    %
 lbfgs> steps:   2182    -169.7321869        0.1219971808E-01   63.18%  45.999         0.25830E-04        47.375    %
 lbfgs> steps:   2183    -169.7319627        0.2920379111E-01   63.34%  46.142         0.12331E-03        47.447    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2184    -169.7320248        0.2060946882E-01   63.28%  46.078         0.38336E-04        47.417    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2185    -169.7321044        0.3292828552E-01   63.10%  45.940         0.10748E-03        47.342    %
 lbfgs> steps:   2186    -169.7320868        0.1586625377E-01   63.17%  45.989         0.51643E-04        47.369    %
 lbfgs> steps:   2187    -169.7318898        0.2986601689E-01   63.33%  46.120         0.10867E-03        47.436    %
 lbfgs> steps:   2188    -169.7320354        0.1495914963E-01   63.19%  46.008         0.82297E-04        47.376    %
 lbfgs> steps:   2189    -169.7320079        0.2415858243E-01   63.20%  46.013         0.17056E-04        47.380    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2190    -169.7320338        0.1483183586E-01   63.18%  45.998         0.11427E-04        47.370    %
 lbfgs> steps:   2191    -169.7319169        0.3288356167E-01   63.23%  46.041         0.46987E-04        47.393    %
 lbfgs> steps:   2192    -169.7320067        0.1364181489E-01   63.19%  46.006         0.33522E-04        47.375    %
 lbfgs> steps:   2193    -169.7319892        0.2002381814E-01   63.20%  46.012         0.15214E-04        47.379    %
 lbfgs> steps:   2194    -169.7319924        0.1301359200E-01   63.20%  46.010         0.56606E-05        47.377    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2195    -169.7319278        0.2472959949E-01   63.22%  46.032         0.28237E-04        47.387    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2196    -169.7319588        0.1301238316E-01   63.21%  46.019         0.15363E-04        47.380    %
 lbfgs> steps:   2197    -169.7319381        0.1877137118E-01   63.21%  46.021         0.18729E-04        47.381    %
 lbfgs> steps:   2198    -169.7319263        0.1468904191E-01   63.21%  46.023         0.79524E-05        47.381    %
 lbfgs> steps:   2199    -169.7317112        0.3067106832E-01   63.25%  46.059         0.75773E-04        47.395    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2200    -169.7317418        0.1885305008E-01   63.22%  46.042         0.20452E-04        47.385    %
 rwg> NEB coordinates were saved to xyz file "neb.2200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2200"
 lbfgs> steps:   2201    -169.7316192        0.4431590151E-01   63.18%  46.025         0.58441E-04        58.437    %
 lbfgs> steps:   2202    -169.7316390        0.4088451717E-01   63.16%  46.021         0.10853E-04        58.360    %
 lbfgs> steps:   2203    -169.7315428        0.5507710013E-01   62.96%  45.987         0.97609E-04        57.425    %
 lbfgs> steps:   2204    -169.7308088        0.9696277580E-01   62.44%  45.825         0.32212E-03        54.775    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2205    -169.7300354        0.1246590962       62.47%  45.630         0.65402E-03        53.241    %
 lbfgs> steps:   2206    -169.7309494        0.7504784088E-01   62.43%  45.616         0.26200E-03        53.491    %
 lbfgs> steps:   2207    -169.7313383        0.3963539008E-01   62.36%  45.586         0.58540E-04        52.922    %
 lbfgs> steps:   2208    -169.7314863        0.4188548141E-01   62.22%  45.564         0.11831E-03        52.096    %
 lbfgs> steps:   2209    -169.7316341        0.4016535632E-01   62.08%  45.547         0.94864E-04        51.721    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2210    -169.7320048        0.5705434619E-01   61.61%  45.571         0.45465E-03        50.885    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2211    -169.7322966        0.4395036160E-01   61.54%  45.535         0.80120E-04        50.823    %
 lbfgs> steps:   2212    -169.7323570        0.3422087153E-01   61.58%  45.491         0.70187E-04        50.745    %
 lbfgs> steps:   2213    -169.7323774        0.3221279122E-01   61.62%  45.429         0.15716E-03        50.647    %
 lbfgs> steps:   2214    -169.7325577        0.3402109160E-01   61.50%  45.401         0.96217E-04        50.518    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2215    -169.7327106        0.2851562872E-01   61.42%  45.385         0.63837E-04        50.490    %
 lbfgs> steps:   2216    -169.7331177        0.3578793879E-01   61.22%  45.378         0.21060E-03        50.528    %
 lbfgs> steps:   2217    -169.7332748        0.3070034051E-01   61.19%  45.370         0.57166E-04        50.529    %
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2218    -169.7332950        0.3287665801E-01   61.27%  45.350         0.63011E-04        50.475    %
 lbfgs> steps:   2219    -169.7332979        0.3364035853E-01   61.42%  45.335         0.14892E-03        50.418    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.3410605132E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2220    -169.7329970        0.6436715269E-01   61.55%  45.386         0.20455E-03        50.749    %
 lbfgs> steps:   2221    -169.7333026        0.2477803091E-01   61.54%  45.333         0.90469E-04        50.537    %
 lbfgs> steps:   2222    -169.7333543        0.2183963480E-01   61.55%  45.322         0.57372E-04        50.432    %
 lbfgs> steps:   2223    -169.7333868        0.1699196436E-01   61.56%  45.321         0.44055E-04        50.382    %
 lbfgs> steps:   2224    -169.7334127        0.2086795051E-01   61.61%  45.348         0.45198E-04        50.405    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2225    -169.7334357        0.1732215720E-01   61.64%  45.370         0.29199E-04        50.418    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2226    -169.7334772        0.2552722280E-01   61.75%  45.477         0.91129E-04        50.496    %
 lbfgs> steps:   2227    -169.7334939        0.2060684106E-01   61.75%  45.451         0.29627E-04        50.450    %
 lbfgs> steps:   2228    -169.7334887        0.2089812337E-01   61.75%  45.428         0.60940E-04        50.364    %
 lbfgs> steps:   2229    -169.7335126        0.1874523295E-01   61.78%  45.457         0.32940E-04        50.401    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2230    -169.7335447        0.1876183781E-01   61.83%  45.510         0.47302E-04        50.518    %
 lbfgs> steps:   2231    -169.7336135        0.2366151016E-01   61.96%  45.667         0.12951E-03        50.930    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2232    -169.7336684        0.3608051599E-01   62.06%  45.808         0.12050E-03        51.219    %
 lbfgs> steps:   2233    -169.7336966        0.2509177123E-01   62.03%  45.713         0.62786E-04        50.957    %
 lbfgs> steps:   2234    -169.7336119        0.3897179755E-01   61.97%  45.642         0.94846E-04        50.532    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2235    -169.7336685        0.1895445367E-01   61.94%  45.613         0.26047E-04        50.437    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.3979039320E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2236    -169.7336704        0.3589857589E-01   62.03%  45.688         0.68595E-04        50.674    %
 lbfgs> steps:   2237    -169.7337051        0.1877973471E-01   61.99%  45.651         0.33982E-04        50.520    %
 lbfgs> steps:   2238    -169.7337052        0.2332777271E-01   62.00%  45.662         0.23100E-04        50.487    %
 lbfgs> steps:   2239    -169.7337196        0.1672964875E-01   62.01%  45.666         0.92548E-05        50.492    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2240    -169.7336315        0.4665864165E-01   62.11%  45.770         0.10228E-03        50.657    %
 lbfgs> steps:   2241    -169.7337309        0.2067025124E-01   62.05%  45.708         0.49573E-04        50.510    %
 lbfgs> steps:   2242    -169.7337126        0.1843374643E-01   62.03%  45.692         0.24133E-04        50.411    %
 lbfgs> steps:   2243    -169.7337185        0.1429707553E-01   62.04%  45.706         0.18670E-04        50.418    %
 lbfgs> steps:   2244    -169.7336036        0.4298713065E-01   62.17%  45.923         0.21869E-03        50.562    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2245    -169.7337065        0.2199985514E-01   62.11%  45.805         0.90359E-04        50.382    %
 lbfgs> steps:   2246    -169.7336687        0.2169239699E-01   62.07%  45.770         0.43393E-04        50.216    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2247    -169.7336827        0.1480368424E-01   62.08%  45.787         0.23140E-04        50.227    %
 lbfgs> steps:   2248    -169.7336442        0.3311034440E-01   62.17%  45.910         0.13239E-03        50.346    %
 lbfgs> steps:   2249    -169.7336674        0.2127803406E-01   62.13%  45.852         0.41912E-04        50.219    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2250    -169.7336450        0.2190219693E-01   62.11%  45.825         0.38830E-04        50.167    %
 lbfgs> steps:   2251    -169.7336541        0.1657831863E-01   62.12%  45.842         0.30035E-04        50.161    %
 lbfgs> steps:   2252    -169.7335566        0.4575835387E-01   62.26%  46.042         0.26264E-03        50.300    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1136868377E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2253    -169.7336261        0.2572510651E-01   62.17%  45.937         0.84143E-04        50.175    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1421085472E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2254    -169.7336018        0.2429445072E-01   62.10%  45.867         0.51955E-04        50.148    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2255    -169.7336164        0.1796690127E-01   62.10%  45.876         0.23369E-04        50.141    %
 lbfgs> steps:   2256    -169.7333796        0.6621504300E-01   62.27%  46.085         0.29807E-03        50.193    %
 lbfgs> steps:   2257    -169.7336134        0.2675970651E-01   62.12%  45.921         0.17188E-03        50.094    %
 lbfgs> steps:   2258    -169.7335922        0.2038845495E-01   62.03%  45.841         0.71881E-04        50.053    %
 lbfgs> steps:   2259    -169.7336072        0.1530283472E-01   62.04%  45.857         0.35161E-04        50.037    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2260    -169.7335892        0.3962434983E-01   62.16%  46.017         0.24947E-03        50.027    %
 lbfgs> steps:   2261    -169.7336229        0.2527214097E-01   62.07%  45.923         0.98674E-04        49.970    %
 lbfgs> steps:   2262    -169.7335655        0.2969425448E-01   61.96%  45.825         0.10647E-03        49.959    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2557953849E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      484 WMINUS and WPLUS=    0.2557953849E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2263    -169.7335870        0.2072552638E-01   61.95%  45.818         0.14446E-04        49.952    %
 lbfgs> steps:   2264    -169.7336003        0.2618795438E-01   61.99%  45.859         0.65606E-04        49.933    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2265    -169.7335955        0.1765327434E-01   61.94%  45.823         0.40554E-04        49.933    %
 lbfgs> steps:   2266    -169.7336032        0.1872751489E-01   61.95%  45.824         0.26236E-04        49.939    %
 lbfgs> steps:   2267    -169.7336209        0.1900671482E-01   61.97%  45.845         0.35517E-04        49.937    %
 lbfgs> steps:   2268    -169.7336306        0.3567889543E-01   62.08%  46.070         0.26221E-03        50.069    %
 lbfgs> steps:   2269    -169.7337596        0.3141344422E-01   62.21%  46.104         0.73906E-04        50.120    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2270    -169.7337978        0.2247567009E-01   62.22%  46.040         0.66642E-04        50.071    %
 lbfgs> steps:   2271    -169.7338299        0.2195612386E-01   62.26%  46.017         0.67119E-04        50.023    %
 lbfgs> steps:   2272    -169.7338673        0.1348954483E-01   62.30%  46.045         0.34657E-04        50.043    %
 lbfgs> steps:   2273    -169.7339035        0.3823612242E-01   62.46%  46.184         0.13770E-03        50.147    %
 lbfgs> steps:   2274    -169.7339111        0.2187357367E-01   62.38%  46.107         0.70427E-04        50.084    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2275    -169.7338677        0.1895693520E-01   62.34%  46.061         0.42580E-04        50.046    %
 lbfgs> steps:   2276    -169.7338949        0.1210126091E-01   62.37%  46.085         0.26259E-04        50.065    %
 lbfgs> steps:   2277    -169.7338612        0.5482348196E-01   62.63%  46.331         0.23968E-03        50.260    %
 lbfgs> steps:   2278    -169.7339222        0.2322187833E-01   62.46%  46.152         0.16050E-03        50.121    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.3410605132E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2279    -169.7338396        0.1757988044E-01   62.37%  46.073         0.67128E-04        50.061    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2280    -169.7338746        0.1213454051E-01   62.41%  46.105         0.35744E-04        50.084    %
 lbfgs> steps:   2281    -169.7339339        0.2503171631E-01   62.55%  46.215         0.11152E-03        50.180    %
 lbfgs> steps:   2282    -169.7338999        0.1769378366E-01   62.51%  46.171         0.34095E-04        50.145    %
 lbfgs> steps:   2283    -169.7338436        0.1423077819E-01   62.49%  46.149         0.29906E-04        50.132    %
 lbfgs> steps:   2284    -169.7338358        0.1433646453E-01   62.53%  46.174         0.43145E-04        50.159    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2285    -169.7337769        0.1838731278E-01   62.76%  46.368         0.28265E-03        50.345    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2286    -169.7335731        0.4906205705E-01   63.06%  46.613         0.28845E-03        50.546    %
 lbfgs> steps:   2287    -169.7337428        0.2108682721E-01   62.86%  46.433         0.20259E-03        50.394    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2288    -169.7337446        0.2571483901E-01   62.86%  46.417         0.42665E-04        50.382    %
 lbfgs> steps:   2289    -169.7337655        0.2339422968E-01   62.78%  46.331         0.13388E-03        50.318    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2290    -169.7335300        0.5915967661E-01   62.73%  46.318         0.14268E-03        50.330    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2291    -169.7337571        0.1926264875E-01   62.70%  46.280         0.50267E-04        50.294    %
 lbfgs> steps:   2292    -169.7337552        0.2501502909E-01   62.79%  46.336         0.11859E-03        50.330    %
 lbfgs> steps:   2293    -169.7337655        0.1267290612E-01   62.75%  46.307         0.62934E-04        50.313    %
 lbfgs> steps:   2294    -169.7337577        0.1930874602E-01   62.78%  46.333         0.24506E-04        50.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2295    -169.7337607        0.1565870146E-01   62.80%  46.346         0.21275E-04        50.353    %
 lbfgs> steps:   2296    -169.7337308        0.2454838489E-01   62.93%  46.446         0.13414E-03        50.448    %
 lbfgs> steps:   2297    -169.7337354        0.1712191901E-01   62.87%  46.406         0.72024E-04        50.416    %
 lbfgs> steps:   2298    -169.7336727        0.2319333845E-01   62.83%  46.395         0.77618E-04        50.433    %
 lbfgs> steps:   2299    -169.7336606        0.1741457803E-01   62.83%  46.406         0.28769E-04        50.450    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2300    -169.7332881        0.5155508259E-01   62.95%  46.603         0.30584E-03        50.707    %
 rwg> NEB coordinates were saved to xyz file "neb.2300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2300"
 lbfgs> steps:   2301    -169.7334992        0.5193189545E-01   62.88%  46.502         0.10853E-03        65.928    %
 lbfgs> steps:   2302    -169.7333523        0.6705306690E-01   62.69%  46.372         0.16538E-03        65.463    %
 lbfgs> steps:   2303    -169.7334285        0.5617362749E-01   62.70%  46.389         0.42559E-04        65.454    %
 lbfgs> steps:   2304    -169.7332249        0.6499155137E-01   62.69%  46.421         0.15410E-03        65.047    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2305    -169.7329154        0.7564974787E-01   62.42%  46.283         0.11754E-03        64.087    %
 lbfgs> steps:   2306    -169.7327540        0.7672621705E-01   62.20%  46.177         0.89365E-04        63.408    %
 lbfgs> steps:   2307    -169.7326073        0.7469709125E-01   61.98%  46.060         0.10144E-03        62.650    %
 lbfgs> steps:   2308    -169.7324755        0.7075871181E-01   61.77%  45.961         0.10256E-03        61.832    %
 lbfgs> steps:   2309    -169.7323635        0.6426573654E-01   61.56%  45.864         0.10142E-03        61.026    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2310    -169.7322958        0.5668996372E-01   61.40%  45.790         0.91183E-04        60.348    %
 lbfgs> steps:   2311    -169.7322090        0.5075026075E-01   61.30%  45.720         0.87372E-04        59.710    %
 lbfgs> steps:   2312    -169.7321208        0.4638621262E-01   61.23%  45.660         0.92602E-04        59.101    %
 lbfgs> steps:   2313    -169.7311955        0.5544769585E-01   61.49%  45.292         0.73042E-03        55.445    %
 lbfgs> steps:   2314    -169.7306648        0.8533184607E-01   61.89%  45.170         0.28167E-03        54.399    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2315    -169.7313102        0.3639978688E-01   61.65%  45.229         0.15228E-03        54.843    %
 lbfgs> steps:   2316    -169.7315530        0.3290737009E-01   61.47%  45.294         0.12848E-03        55.210    %
 lbfgs> steps:   2317    -169.7316995        0.3216010369E-01   61.44%  45.316         0.80206E-04        55.150    %
 lbfgs> steps:   2318    -169.7316202        0.7831520698E-01   61.61%  45.708         0.58354E-03        55.540    %
 lbfgs> steps:   2319    -169.7317794        0.6959341228E-01   61.85%  45.614         0.20985E-03        54.435    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2320    -169.7320600        0.3247230671E-01   61.91%  45.485         0.10613E-03        53.987    %
 lbfgs> steps:   2321    -169.7321269        0.2765527000E-01   62.06%  45.466         0.82721E-04        53.623    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2322    -169.7322296        0.3241573689E-01   62.44%  45.460         0.20545E-03        52.850    %
 lbfgs> steps:   2323    -169.7324198        0.6532377649E-01   63.59%  45.539         0.44630E-03        51.698    %
 lbfgs> steps:   2324    -169.7328279        0.3574712672E-01   63.63%  45.497         0.71478E-04        51.606    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2325    -169.7329639        0.4529111292E-01   63.05%  45.425         0.16070E-03        51.895    %
 lbfgs> steps:   2326    -169.7330323        0.4507081250E-01   62.39%  45.355         0.24293E-03        52.442    %
 lbfgs> steps:   2327    -169.7329206        0.7978419833E-01   61.86%  45.311         0.25145E-03        52.838    %
 lbfgs> steps:   2328    -169.7333653        0.3040948830E-01   62.05%  45.302         0.91295E-04        52.645    %
 lbfgs> steps:   2329    -169.7334836        0.2449461963E-01   62.18%  45.299         0.64520E-04        52.499    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2330    -169.7335992        0.2313375896E-01   62.24%  45.298         0.57904E-04        52.390    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.7673861546E-12    0.7389644452E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      489 WMINUS and WPLUS=    0.7673861546E-12    0.7389644452E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2331    -169.7338881        0.3736450983E-01   62.46%  45.353         0.19487E-03        52.051    %
 lbfgs> steps:   2332    -169.7341187        0.3083186405E-01   62.54%  45.382         0.97528E-04        51.885    %
 lbfgs> steps:   2333    -169.7342512        0.2813236558E-01   62.54%  45.389         0.50206E-04        51.842    %
 lbfgs> steps:   2334    -169.7345421        0.3507939946E-01   62.51%  45.494         0.21712E-03        51.752    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2335    -169.7346744        0.4508232657E-01   62.53%  45.510         0.81703E-04        51.697    %
 lbfgs> steps:   2336    -169.7347414        0.2972114546E-01   62.53%  45.459         0.52231E-04        51.716    %
 lbfgs> steps:   2337    -169.7348244        0.2679568768E-01   62.53%  45.425         0.66458E-04        51.725    %
 lbfgs> steps:   2338    -169.7349458        0.2063382170E-01   62.54%  45.433         0.59991E-04        51.696    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2339    -169.7352062        0.2770293223E-01   62.58%  45.507         0.16237E-03        51.638    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2340    -169.7353271        0.2334231385E-01   62.58%  45.529         0.69319E-04        51.623    %
 lbfgs> steps:   2341    -169.7354629        0.2687153961E-01   62.59%  45.559         0.89323E-04        51.618    %
 lbfgs> steps:   2342    -169.7354986        0.2808295109E-01   62.61%  45.548         0.50480E-04        51.638    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2343    -169.7354524        0.2619648926E-01   62.60%  45.521         0.11609E-03        51.690    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2344    -169.7354207        0.2682082425E-01   62.62%  45.503         0.71917E-04        51.722    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2345    -169.7354554        0.1949160903E-01   62.64%  45.490         0.35175E-04        51.725    %
 lbfgs> steps:   2346    -169.7354665        0.2181454203E-01   62.69%  45.508         0.53353E-04        51.735    %
 lbfgs> steps:   2347    -169.7354826        0.1433392765E-01   62.68%  45.507         0.21083E-04        51.737    %
 lbfgs> steps:   2348    -169.7354894        0.1539969132E-01   62.70%  45.522         0.19909E-04        51.750    %
 lbfgs> steps:   2349    -169.7355030        0.1549752584E-01   62.73%  45.550         0.20143E-04        51.768    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2350    -169.7355355        0.2949339783E-01   62.97%  45.827         0.16309E-03        51.885    %
 lbfgs> steps:   2351    -169.7355492        0.3339611759E-01   62.97%  45.816         0.44516E-04        51.890    %
 lbfgs> steps:   2352    -169.7355719        0.2029596562E-01   62.89%  45.698         0.65791E-04        51.851    %
 lbfgs> steps:   2353    -169.7355765        0.2317809915E-01   62.91%  45.710         0.23702E-04        51.873    %
 lbfgs> steps:   2354    -169.7355951        0.1399331423E-01   62.91%  45.715         0.11353E-04        51.876    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2355    -169.7354570        0.5305603173E-01   63.05%  45.882         0.10645E-03        51.948    %
 lbfgs> steps:   2356    -169.7356081        0.2053614472E-01   62.96%  45.764         0.71498E-04        51.909    %
 lbfgs> steps:   2357    -169.7355970        0.1778918841E-01   62.94%  45.737         0.24586E-04        51.906    %
tangent vector problem for image       12 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2358    -169.7356079        0.1262502808E-01   62.96%  45.754         0.13699E-04        51.915    %
 lbfgs> steps:   2359    -169.7354481        0.5444203952E-01   63.17%  46.020         0.18305E-03        52.043    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2360    -169.7356098        0.2400960644E-01   63.04%  45.848         0.99384E-04        51.983    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2361    -169.7355649        0.1908352193E-01   62.98%  45.777         0.53997E-04        51.971    %
 lbfgs> steps:   2362    -169.7355790        0.1457317649E-01   63.00%  45.799         0.21686E-04        51.987    %
 lbfgs> steps:   2363    -169.7355855        0.2185491706E-01   63.08%  45.879         0.63130E-04        52.038    %
 lbfgs> steps:   2364    -169.7355821        0.1672500179E-01   63.08%  45.874         0.23723E-04        52.049    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2365    -169.7353428        0.4373139258E-01   63.17%  46.010         0.28036E-03        52.249    %
 lbfgs> steps:   2366    -169.7355064        0.2450917657E-01   63.10%  45.907         0.13360E-03        52.135    %
 lbfgs> steps:   2367    -169.7355234        0.2823161883E-01   63.07%  45.861         0.68195E-04        52.084    %
 lbfgs> steps:   2368    -169.7355354        0.1574149588E-01   63.07%  45.868         0.30465E-04        52.099    %
 lbfgs> steps:   2369    -169.7354281        0.3429155795E-01   63.13%  45.951         0.13349E-03        52.203    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2370    -169.7355215        0.1801888623E-01   63.09%  45.892         0.85700E-04        52.134    %
 lbfgs> steps:   2371    -169.7355414        0.2039699614E-01   63.08%  45.877         0.42231E-04        52.106    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2372    -169.7355467        0.1651930576E-01   63.09%  45.880         0.11238E-04        52.111    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2373    -169.7354756        0.3501429348E-01   63.16%  45.954         0.13269E-03        52.196    %
 lbfgs> steps:   2374    -169.7355272        0.2348426370E-01   63.12%  45.921         0.49470E-04        52.147    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2375    -169.7355172        0.1995076649E-01   63.08%  45.889         0.38269E-04        52.117    %
 lbfgs> steps:   2376    -169.7355157        0.1361464029E-01   63.10%  45.907         0.39549E-04        52.141    %
 lbfgs> steps:   2377    -169.7353245        0.4441683279E-01   63.22%  46.061         0.28511E-03        52.353    %
 lbfgs> steps:   2378    -169.7354416        0.2562117924E-01   63.14%  45.972         0.10588E-03        52.248    %
 lbfgs> steps:   2379    -169.7354234        0.2260034853E-01   63.05%  45.892         0.59934E-04        52.164    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2380    -169.7354246        0.1488221945E-01   63.07%  45.913         0.51761E-04        52.204    %
 lbfgs> steps:   2381    -169.7350837        0.5644265397E-01   63.28%  46.146         0.42916E-03        52.581    %
 lbfgs> steps:   2382    -169.7353560        0.2437415571E-01   63.13%  45.977         0.23285E-03        52.343    %
 lbfgs> steps:   2383    -169.7353613        0.1832910589E-01   63.05%  45.905         0.63096E-04        52.262    %
 lbfgs> steps:   2384    -169.7353547        0.1409780366E-01   63.08%  45.924         0.55344E-04        52.305    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2385    -169.7351226        0.3783210003E-01   63.30%  46.126         0.43362E-03        52.703    %
 lbfgs> steps:   2386    -169.7352837        0.2407077809E-01   63.16%  45.998         0.20333E-03        52.476    %
 lbfgs> steps:   2387    -169.7353054        0.3174720350E-01   63.06%  45.906         0.15947E-03        52.308    %
 lbfgs> steps:   2388    -169.7353336        0.1613810507E-01   63.08%  45.923         0.52129E-04        52.350    %
 lbfgs> steps:   2389    -169.7351668        0.3915323113E-01   63.24%  46.066         0.26844E-03        52.622    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2390    -169.7353195        0.1816974856E-01   63.13%  45.964         0.18169E-03        52.432    %
 lbfgs> steps:   2391    -169.7353377        0.2247743931E-01   63.13%  45.952         0.43336E-04        52.402    %
 lbfgs> steps:   2392    -169.7353448        0.1612100669E-01   63.14%  45.959         0.16125E-04        52.415    %
 lbfgs> steps:   2393    -169.7351918        0.4259279077E-01   63.28%  46.077         0.20521E-03        52.622    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2394    -169.7353429        0.1979735529E-01   63.19%  45.997         0.14497E-03        52.468    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2395    -169.7353658        0.1806777904E-01   63.16%  45.975         0.62977E-04        52.404    %
 lbfgs> steps:   2396    -169.7353676        0.1397070830E-01   63.17%  45.989         0.23554E-04        52.419    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3126388037E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2397    -169.7351154        0.5241306103E-01   63.36%  46.265         0.35746E-03        52.680    %
 lbfgs> steps:   2398    -169.7353581        0.2167774825E-01   63.24%  46.085         0.23237E-03        52.479    %
 lbfgs> steps:   2399    -169.7353838        0.2106469561E-01   63.20%  46.038         0.84527E-04        52.400    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2400    -169.7353889        0.1317599915E-01   63.22%  46.054         0.27631E-04        52.422    %
 rwg> NEB coordinates were saved to xyz file "neb.2400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2400"
 lbfgs> steps:   2401    -169.7352976        0.4837736184E-01   63.32%  46.187         0.17584E-03        59.917    %
 lbfgs> steps:   2402    -169.7353887        0.3427147078E-01   63.24%  46.092         0.13779E-03        59.646    %
 lbfgs> steps:   2403    -169.7353528        0.4965735088E-01   63.02%  45.968         0.32370E-03        58.697    %
 lbfgs> steps:   2404    -169.7353270        0.5060674127E-01   62.81%  45.925         0.21072E-03        57.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2405    -169.7353123        0.4371335548E-01   62.10%  45.893         0.68066E-03        54.945    %
 lbfgs> steps:   2406    -169.7350120        0.9479996223E-01   62.17%  45.939         0.46397E-03        53.086    %
 lbfgs> steps:   2407    -169.7355110        0.5211244790E-01   62.12%  45.872         0.15974E-03        53.079    %
 lbfgs> steps:   2408    -169.7356772        0.4281013123E-01   62.23%  45.779         0.30335E-03        52.921    %
 lbfgs> steps:   2409    -169.7358150        0.4253399225E-01   62.43%  45.743         0.21075E-03        52.697    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2410    -169.7361062        0.3460912923E-01   62.75%  45.753         0.26055E-03        52.983    %
 lbfgs> steps:   2411    -169.7362525        0.3783165015E-01   62.81%  45.739         0.91511E-04        52.730    %
 lbfgs> steps:   2412    -169.7363465        0.3475859302E-01   62.74%  45.703         0.75721E-04        52.381    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2413    -169.7366258        0.4104457455E-01   62.53%  45.627         0.31312E-03        51.125    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2414    -169.7368344        0.3363338118E-01   62.41%  45.608         0.13046E-03        50.803    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2415    -169.7369289        0.2757335948E-01   62.37%  45.594         0.37913E-04        50.730    %
 lbfgs> steps:   2416    -169.7370863        0.3238564078E-01   62.27%  45.578         0.11320E-03        50.559    %
 lbfgs> steps:   2417    -169.7372486        0.2712625362E-01   62.20%  45.559         0.10060E-03        50.496    %
 lbfgs> steps:   2418    -169.7374354        0.2577588117E-01   62.15%  45.547         0.10846E-03        50.489    %
 lbfgs> steps:   2419    -169.7376794        0.2696684189E-01   62.10%  45.544         0.14370E-03        50.501    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2420    -169.7379607        0.2717763376E-01   62.10%  45.555         0.15251E-03        50.556    %
 lbfgs> steps:   2421    -169.7380868        0.2428356130E-01   62.11%  45.569         0.60892E-04        50.469    %
 lbfgs> steps:   2422    -169.7381642        0.3228200205E-01   62.13%  45.641         0.12605E-03        50.252    %
 lbfgs> steps:   2423    -169.7382588        0.3432915441E-01   62.18%  45.681         0.72814E-04        50.218    %
 lbfgs> steps:   2424    -169.7382851        0.2562614987E-01   62.18%  45.661         0.33732E-04        50.180    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2425    -169.7382455        0.3087856799E-01   62.25%  45.677         0.10582E-03        50.204    %
 lbfgs> steps:   2426    -169.7383156        0.2025506220E-01   62.24%  45.669         0.23684E-04        50.180    %
 lbfgs> steps:   2427    -169.7383690        0.2060012408E-01   62.25%  45.679         0.24353E-04        50.177    %
 lbfgs> steps:   2428    -169.7384334        0.2010042614E-01   62.28%  45.703         0.35500E-04        50.198    %
 lbfgs> steps:   2429    -169.7385751        0.2646792666E-01   62.41%  45.813         0.11351E-03        50.311    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2430    -169.7386908        0.3117807554E-01   62.51%  45.899         0.82708E-04        50.402    %
 lbfgs> steps:   2431    -169.7387110        0.2268709413E-01   62.48%  45.869         0.27489E-04        50.358    %
 lbfgs> steps:   2432    -169.7387764        0.3053499377E-01   62.52%  45.894         0.66366E-04        50.361    %
 lbfgs> steps:   2433    -169.7388212        0.2057305616E-01   62.52%  45.890         0.17066E-04        50.353    %
 lbfgs> steps:   2434    -169.7388757        0.2717705792E-01   62.56%  45.920         0.43573E-04        50.374    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2435    -169.7389250        0.2329623861E-01   62.57%  45.934         0.25957E-04        50.388    %
 lbfgs> steps:   2436    -169.7391054        0.3376054623E-01   62.65%  46.054         0.15654E-03        50.530    %
 lbfgs> steps:   2437    -169.7391575        0.2104257024E-01   62.66%  46.034         0.22929E-04        50.519    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1989519660E-12    0.5968558980E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2438    -169.7392052        0.2547510334E-01   62.69%  46.044         0.27832E-04        50.538    %
 lbfgs> steps:   2439    -169.7392636        0.2369125466E-01   62.71%  46.057         0.25998E-04        50.561    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2440    -169.7396674        0.3087787842E-01   62.89%  46.227         0.23545E-03        50.777    %
 lbfgs> steps:   2441    -169.7397113        0.2482804643E-01   62.89%  46.190         0.40062E-04        50.732    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2442    -169.7397225        0.2438103337E-01   62.90%  46.157         0.47300E-04        50.690    %
 lbfgs> steps:   2443    -169.7397713        0.2374086540E-01   62.92%  46.146         0.47225E-04        50.660    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2444    -169.7398077        0.2026120140E-01   62.93%  46.142         0.36785E-04        50.635    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2445    -169.7398605        0.2055348568E-01   62.96%  46.158         0.32438E-04        50.627    %
 lbfgs> steps:   2446    -169.7399554        0.2171503748E-01   63.01%  46.205         0.66763E-04        50.614    %
 lbfgs> steps:   2447    -169.7400386        0.2643504410E-01   63.08%  46.258         0.53629E-04        50.624    %
 lbfgs> steps:   2448    -169.7400658        0.1973243022E-01   63.09%  46.255         0.21509E-04        50.638    %
 lbfgs> steps:   2449    -169.7401379        0.2976156706E-01   63.20%  46.321         0.74168E-04        50.695    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2450    -169.7401441        0.1948738191E-01   63.16%  46.291         0.21619E-04        50.678    %
 lbfgs> steps:   2451    -169.7401596        0.2389905740E-01   63.17%  46.293         0.27579E-04        50.669    %
 lbfgs> steps:   2452    -169.7401937        0.1882538009E-01   63.19%  46.307         0.17691E-04        50.675    %
 lbfgs> steps:   2453    -169.7403196        0.3635650035E-01   63.32%  46.453         0.13319E-03        50.716    %
 lbfgs> steps:   2454    -169.7403318        0.2211597874E-01   63.27%  46.393         0.36719E-04        50.690    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2455    -169.7403407        0.2655607135E-01   63.26%  46.379         0.40155E-04        50.678    %
 lbfgs> steps:   2456    -169.7403618        0.1799046513E-01   63.26%  46.379         0.81757E-05        50.678    %
 lbfgs> steps:   2457    -169.7403382        0.5018785412E-01   63.34%  46.460         0.84739E-04        50.706    %
 lbfgs> steps:   2458    -169.7404081        0.2301551346E-01   63.28%  46.396         0.46726E-04        50.679    %
 lbfgs> steps:   2459    -169.7403837        0.2135884800E-01   63.27%  46.375         0.26642E-04        50.675    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2460    -169.7404085        0.1411458147E-01   63.28%  46.386         0.11992E-04        50.680    %
 lbfgs> steps:   2461    -169.7404509        0.3623087337E-01   63.36%  46.462         0.65200E-04        50.723    %
 lbfgs> steps:   2462    -169.7404495        0.2174646721E-01   63.32%  46.419         0.32914E-04        50.702    %
 lbfgs> steps:   2463    -169.7404166        0.1673349519E-01   63.30%  46.395         0.29469E-04        50.691    %
 lbfgs> steps:   2464    -169.7404357        0.1316979014E-01   63.31%  46.407         0.14570E-04        50.697    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2465    -169.7405255        0.2809696466E-01   63.42%  46.516         0.10316E-03        50.755    %
 lbfgs> steps:   2466    -169.7405311        0.2222461125E-01   63.41%  46.513         0.22035E-04        50.749    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.2557953849E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2467    -169.7403933        0.4513800482E-01   63.38%  46.652         0.22057E-03        50.727    %
 lbfgs> steps:   2468    -169.7405141        0.2305281163E-01   63.39%  46.532         0.12981E-03        50.728    %
 lbfgs> steps:   2469    -169.7405572        0.2898694276E-01   63.43%  46.534         0.43149E-04        50.741    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2470    -169.7405681        0.1716344470E-01   63.41%  46.533         0.22132E-04        50.732    %
 lbfgs> steps:   2471    -169.7405750        0.2323122331E-01   63.43%  46.564         0.39952E-04        50.741    %
 lbfgs> steps:   2472    -169.7406018        0.1854663132E-01   63.45%  46.567         0.12582E-04        50.744    %
 lbfgs> steps:   2473    -169.7407111        0.3166290622E-01   63.58%  46.648         0.10509E-03        50.788    %
 lbfgs> steps:   2474    -169.7407337        0.2214978024E-01   63.56%  46.647         0.31420E-04        50.773    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.3979039320E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2475    -169.7407494        0.2981614415E-01   63.59%  46.709         0.12369E-03        50.746    %
 lbfgs> steps:   2476    -169.7407967        0.1861684267E-01   63.60%  46.705         0.24132E-04        50.745    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2477    -169.7408550        0.2531112649E-01   63.65%  46.750         0.66315E-04        50.748    %
 lbfgs> steps:   2478    -169.7408699        0.1840916468E-01   63.65%  46.752         0.19702E-04        50.741    %
 lbfgs> steps:   2479    -169.7409008        0.3102260208E-01   63.70%  46.823         0.12612E-03        50.722    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2480    -169.7409313        0.2199796427E-01   63.69%  46.808         0.25988E-04        50.720    %
 lbfgs> steps:   2481    -169.7409500        0.2657163040E-01   63.69%  46.805         0.42777E-04        50.720    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2482    -169.7409776        0.1982345914E-01   63.70%  46.816         0.35483E-04        50.711    %
 lbfgs> steps:   2483    -169.7410285        0.2887339104E-01   63.77%  46.889         0.15917E-03        50.688    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.8526512829E-13    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2484    -169.7410568        0.2107458794E-01   63.75%  46.869         0.34709E-04        50.678    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2485    -169.7410490        0.2732748099E-01   63.72%  46.845         0.71314E-04        50.674    %
 lbfgs> steps:   2486    -169.7410792        0.2002382455E-01   63.73%  46.853         0.30471E-04        50.669    %
 lbfgs> steps:   2487    -169.7411111        0.3693103780E-01   63.81%  46.936         0.18120E-03        50.661    %
 lbfgs> steps:   2488    -169.7411312        0.2236491943E-01   63.74%  46.878         0.98615E-04        50.650    %
 lbfgs> steps:   2489    -169.7410882        0.2823824447E-01   63.72%  46.836         0.99261E-04        50.676    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2490    -169.7411162        0.2097114779E-01   63.73%  46.841         0.23181E-04        50.674    %
 lbfgs> steps:   2491    -169.7411315        0.3671860236E-01   63.80%  46.900         0.13386E-03        50.686    %
 lbfgs> steps:   2492    -169.7411391        0.2152678419E-01   63.75%  46.848         0.10220E-03        50.695    %
 lbfgs> steps:   2493    -169.7411008        0.2196577004E-01   63.73%  46.825         0.78209E-04        50.722    %
 lbfgs> steps:   2494    -169.7411278        0.1374309754E-01   63.75%  46.837         0.37653E-04        50.718    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2495    -169.7411672        0.2960143743E-01   63.82%  46.904         0.13462E-03        50.725    %
 lbfgs> steps:   2496    -169.7411579        0.1928487361E-01   63.79%  46.875         0.62389E-04        50.730    %
 lbfgs> steps:   2497    -169.7411215        0.1916017311E-01   63.78%  46.865         0.57169E-04        50.754    %
 lbfgs> steps:   2498    -169.7411446        0.1369951839E-01   63.80%  46.880         0.40301E-04        50.750    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2499    -169.7412000        0.2525657963E-01   63.89%  46.974         0.17250E-03        50.761    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2500    -169.7411995        0.1886187611E-01   63.89%  46.969         0.19789E-04        50.762    %
 rwg> NEB coordinates were saved to xyz file "neb.2500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2500"
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2501    -169.7411440        0.4940569864E-01   63.94%  47.030         0.10780E-03        63.805    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3126388037E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2502    -169.7410088        0.5573828554E-01   63.90%  46.999         0.11969E-03        63.593    %
 lbfgs> steps:   2503    -169.7409371        0.5641420962E-01   63.86%  46.957         0.10483E-03        63.415    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2504    -169.7408524        0.5758916721E-01   63.80%  46.917         0.10340E-03        63.206    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2505    -169.7400645        0.7227425891E-01   63.32%  46.680         0.10769E-02        60.943    %
 lbfgs> steps:   2506    -169.7401455        0.6095784064E-01   63.30%  46.671         0.66483E-04        60.714    %
 lbfgs> steps:   2507    -169.7401436        0.5674799328E-01   63.17%  46.596         0.30011E-03        59.273    %
 lbfgs> steps:   2508    -169.7400599        0.6441891865E-01   63.09%  46.520         0.21463E-03        58.276    %
 lbfgs> steps:   2509    -169.7398721        0.7458972313E-01   63.25%  46.316         0.38988E-03        56.221    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2510    -169.7392854        0.1054395148       63.65%  46.130         0.39331E-03        54.874    %
 lbfgs> steps:   2511    -169.7401175        0.4359887226E-01   63.42%  46.113         0.14623E-03        54.989    %
 lbfgs> steps:   2512    -169.7402945        0.3361489470E-01   63.24%  46.093         0.15834E-03        54.995    %
 lbfgs> steps:   2513    -169.7403403        0.3365164854E-01   63.16%  46.061         0.13729E-03        54.807    %
 lbfgs> steps:   2514    -169.7402729        0.4395532249E-01   63.10%  46.028         0.26290E-03        54.270    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2515    -169.7403991        0.3339694137E-01   63.14%  45.996         0.10190E-03        53.872    %
 lbfgs> steps:   2516    -169.7404813        0.3647387310E-01   63.29%  45.945         0.13612E-03        53.265    %
 lbfgs> steps:   2517    -169.7405785        0.3580157916E-01   63.55%  45.897         0.15432E-03        52.675    %
 lbfgs> steps:   2518    -169.7407478        0.3482156943E-01   63.99%  45.814         0.21930E-03        52.022    %
 lbfgs> steps:   2519    -169.7409422        0.3238850860E-01   64.11%  45.769         0.11594E-03        51.845    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2520    -169.7410577        0.3110193637E-01   63.93%  45.757         0.10847E-03        51.883    %
 lbfgs> steps:   2521    -169.7410901        0.3340768851E-01   63.68%  45.778         0.11363E-03        52.078    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2522    -169.7411585        0.2388028294E-01   63.56%  45.779         0.51614E-04        52.188    %
 lbfgs> steps:   2523    -169.7411460        0.3135652686E-01   63.39%  45.804         0.97857E-04        52.385    %
 lbfgs> steps:   2524    -169.7411998        0.2235295430E-01   63.40%  45.791         0.24289E-04        52.351    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2525    -169.7412172        0.2402343109E-01   63.40%  45.787         0.32055E-04        52.335    %
 lbfgs> steps:   2526    -169.7412276        0.2120626067E-01   63.37%  45.792         0.25752E-04        52.366    %
 lbfgs> steps:   2527    -169.7411933        0.2750244468E-01   63.28%  45.861         0.12475E-03        52.571    %
 lbfgs> steps:   2528    -169.7412289        0.2131649464E-01   63.29%  45.863         0.23212E-04        52.560    %
 lbfgs> steps:   2529    -169.7412518        0.2113040031E-01   63.31%  45.865         0.18629E-04        52.531    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2530    -169.7412710        0.2440223593E-01   63.34%  45.905         0.68338E-04        52.525    %
 lbfgs> steps:   2531    -169.7412722        0.2750316923E-01   63.38%  45.920         0.59407E-04        52.457    %
 lbfgs> steps:   2532    -169.7413024        0.1915297872E-01   63.39%  45.918         0.20488E-04        52.425    %
 lbfgs> steps:   2533    -169.7412959        0.2772381655E-01   63.43%  45.947         0.56852E-04        52.372    %
 lbfgs> steps:   2534    -169.7413178        0.2074695561E-01   63.43%  45.942         0.13354E-04        52.347    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2535    -169.7413055        0.2762838845E-01   63.48%  45.956         0.59907E-04        52.246    %
 lbfgs> steps:   2536    -169.7413281        0.2193187077E-01   63.49%  45.966         0.21918E-04        52.221    %
 lbfgs> steps:   2537    -169.7413350        0.2447392085E-01   63.54%  45.998         0.57521E-04        52.159    %
 lbfgs> steps:   2538    -169.7413415        0.2402250738E-01   63.59%  46.028         0.54797E-04        52.077    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2539    -169.7413343        0.3667992513E-01   63.83%  46.198         0.24250E-03        51.777    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2540    -169.7414435        0.2687725589E-01   63.80%  46.145         0.58803E-04        51.822    %
 lbfgs> steps:   2541    -169.7414816        0.2024121473E-01   63.74%  46.092         0.65347E-04        51.902    %
 lbfgs> steps:   2542    -169.7415137        0.2083961406E-01   63.71%  46.070         0.58175E-04        51.971    %
 lbfgs> steps:   2543    -169.7415449        0.1549539277E-01   63.73%  46.086         0.29380E-04        51.941    %
 lbfgs> steps:   2544    -169.7415912        0.3409680776E-01   63.88%  46.184         0.13252E-03        51.804    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2545    -169.7416260        0.2467733949E-01   63.84%  46.158         0.28255E-04        51.818    %
 lbfgs> steps:   2546    -169.7416240        0.2389737760E-01   63.78%  46.120         0.57412E-04        51.819    %
 lbfgs> steps:   2547    -169.7416721        0.1781438357E-01   63.82%  46.146         0.50839E-04        51.764    %
 lbfgs> steps:   2548    -169.7417832        0.2973988122E-01   64.02%  46.264         0.18222E-03        51.595    %
 lbfgs> steps:   2549    -169.7418137        0.2279594631E-01   63.98%  46.240         0.26390E-04        51.582    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2550    -169.7419068        0.3461414530E-01   64.02%  46.249         0.18768E-03        51.428    %
 lbfgs> steps:   2551    -169.7419717        0.2649531602E-01   64.03%  46.245         0.26872E-04        51.408    %
 lbfgs> steps:   2552    -169.7420551        0.2785991739E-01   64.06%  46.240         0.72873E-04        51.358    %
 lbfgs> steps:   2553    -169.7421178        0.2404868914E-01   64.08%  46.240         0.54054E-04        51.318    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2554    -169.7423732        0.3132872691E-01   64.22%  46.286         0.28933E-03        51.133    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2555    -169.7424163        0.2169055436E-01   64.20%  46.268         0.26133E-04        51.138    %
 lbfgs> steps:   2556    -169.7424714        0.2406132724E-01   64.21%  46.266         0.30268E-04        51.135    %
 lbfgs> steps:   2557    -169.7424935        0.2754137230E-01   64.19%  46.253         0.74751E-04        51.172    %
 lbfgs> steps:   2558    -169.7425278        0.2911425049E-01   64.15%  46.256         0.65096E-04        51.185    %
 lbfgs> steps:   2559    -169.7425595        0.2029138571E-01   64.13%  46.252         0.31913E-04        51.199    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2560    -169.7425754        0.2786628337E-01   64.15%  46.257         0.36980E-04        51.214    %
 lbfgs> steps:   2561    -169.7426059        0.2081763859E-01   64.14%  46.255         0.15445E-04        51.216    %
 lbfgs> steps:   2562    -169.7426343        0.2859195546E-01   64.13%  46.268         0.60214E-04        51.231    %
 lbfgs> steps:   2563    -169.7426602        0.2189698876E-01   64.13%  46.264         0.18400E-04        51.232    %
 lbfgs> steps:   2564    -169.7426503        0.2992002893E-01   64.14%  46.266         0.45504E-04        51.242    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2565    -169.7426964        0.2050541993E-01   64.13%  46.269         0.23025E-04        51.247    %
 lbfgs> steps:   2566    -169.7427404        0.2945218803E-01   64.12%  46.306         0.78628E-04        51.285    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2567    -169.7427747        0.2499379750E-01   64.11%  46.310         0.32110E-04        51.297    %
 lbfgs> steps:   2568    -169.7427793        0.3044848562E-01   64.11%  46.310         0.67811E-04        51.319    %
 lbfgs> steps:   2569    -169.7428333        0.2180104517E-01   64.11%  46.315         0.20529E-04        51.333    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2570    -169.7428868        0.4740452186E-01   64.15%  46.388         0.14573E-03        51.456    %
 lbfgs> steps:   2571    -169.7429535        0.2597586917E-01   64.13%  46.343         0.50893E-04        51.415    %
 lbfgs> steps:   2572    -169.7429539        0.2344625212E-01   64.11%  46.309         0.37594E-04        51.405    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2573    -169.7429998        0.1908405108E-01   64.12%  46.314         0.29499E-04        51.430    %
 lbfgs> steps:   2574    -169.7431842        0.5328045787E-01   64.20%  46.489         0.34837E-03        51.762    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2575    -169.7432065        0.2408719295E-01   64.14%  46.359         0.18889E-03        51.571    %
 lbfgs> steps:   2576    -169.7429085        0.3642044221E-01   64.10%  46.268         0.21820E-03        51.387    %
 lbfgs> steps:   2577    -169.7429986        0.2095936414E-01   64.10%  46.276         0.29652E-04        51.409    %
 lbfgs> steps:   2578    -169.7429654        0.7360417395E-01   64.17%  46.418         0.28247E-03        51.673    %
 lbfgs> steps:   2579    -169.7430795        0.2183806244E-01   64.11%  46.296         0.22140E-03        51.461    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2580    -169.7430199        0.2491759034E-01   64.11%  46.290         0.42530E-04        51.433    %
 lbfgs> steps:   2581    -169.7430605        0.1372004669E-01   64.11%  46.293         0.20249E-04        51.447    %
 lbfgs> steps:   2582    -169.7431076        0.4684373797E-01   64.15%  46.360         0.13568E-03        51.574    %
 lbfgs> steps:   2583    -169.7431108        0.1951243775E-01   64.13%  46.317         0.95273E-04        51.488    %
 lbfgs> steps:   2584    -169.7430767        0.1650680320E-01   64.13%  46.314         0.28632E-04        51.469    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2585    -169.7430987        0.1348777450E-01   64.14%  46.322         0.14713E-04        51.484    %
 lbfgs> steps:   2586    -169.7431389        0.6499516772E-01   64.32%  46.566         0.31817E-03        51.834    %
 lbfgs> steps:   2587    -169.7431802        0.2537346752E-01   64.21%  46.407         0.22908E-03        51.589    %
 lbfgs> steps:   2588    -169.7429800        0.2913740058E-01   64.17%  46.360         0.12302E-03        51.486    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2589    -169.7430439        0.1619368487E-01   64.18%  46.364         0.24599E-04        51.501    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2590    -169.7431489        0.4623147056E-01   64.24%  46.456         0.16602E-03        51.665    %
 lbfgs> steps:   2591    -169.7431024        0.1702128147E-01   64.19%  46.389         0.12210E-03        51.546    %
 lbfgs> steps:   2592    -169.7430957        0.2143195372E-01   64.21%  46.405         0.13761E-04        51.556    %
 lbfgs> steps:   2593    -169.7431192        0.1314021356E-01   64.21%  46.407         0.12497E-04        51.565    %
 lbfgs> steps:   2594    -169.7431367        0.5083062068E-01   64.26%  46.485         0.14040E-03        51.708    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2595    -169.7431583        0.1873916588E-01   64.23%  46.433         0.10776E-03        51.607    %
 lbfgs> steps:   2596    -169.7431097        0.2009884503E-01   64.23%  46.431         0.34043E-04        51.591    %
 lbfgs> steps:   2597    -169.7431320        0.1303076651E-01   64.23%  46.436         0.11448E-04        51.600    %
 lbfgs> steps:   2598    -169.7431078        0.5406430247E-01   64.28%  46.505         0.12292E-03        51.726    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2599    -169.7431600        0.1838938732E-01   64.25%  46.459         0.98261E-04        51.635    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2600    -169.7430946        0.1912710945E-01   64.26%  46.464         0.46729E-04        51.617    %
 rwg> NEB coordinates were saved to xyz file "neb.2600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2600"
 lbfgs> steps:   2601    -169.7431171        0.3917309335E-01   64.26%  46.471         0.12609E-04        61.592    %
 lbfgs> steps:   2602    -169.7431416        0.5446843684E-01   64.30%  46.521         0.65571E-04        61.638    %
 lbfgs> steps:   2603    -169.7430515        0.4428111368E-01   64.35%  46.567         0.10408E-03        61.738    %
 lbfgs> steps:   2604    -169.7429735        0.4706219348E-01   64.31%  46.525         0.41769E-04        61.663    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2605    -169.7429032        0.4588767399E-01   64.32%  46.540         0.42375E-04        61.677    %
 lbfgs> steps:   2606    -169.7424006        0.5005804959E-01   64.30%  46.644         0.23213E-03        61.438    %
 lbfgs> steps:   2607    -169.7421083        0.5742526921E-01   63.80%  46.407         0.15965E-03        59.967    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2608    -169.7419768        0.5686172956E-01   63.62%  46.323         0.59849E-04        59.442    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2609    -169.7418418        0.5407252376E-01   63.44%  46.270         0.65661E-04        58.910    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2610    -169.7417062        0.4986541665E-01   63.21%  46.177         0.77777E-04        58.250    %
 lbfgs> steps:   2611    -169.7415422        0.4868182368E-01   63.05%  46.104         0.84292E-04        57.608    %
 lbfgs> steps:   2612    -169.7414018        0.4437842802E-01   62.90%  46.036         0.81784E-04        57.051    %
 lbfgs> steps:   2613    -169.7412878        0.4115339205E-01   62.79%  45.996         0.79954E-04        56.567    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2614    -169.7411704        0.3739895003E-01   62.67%  45.952         0.78685E-04        56.101    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2615    -169.7410622        0.3636346767E-01   62.61%  45.924         0.82021E-04        55.655    %
 lbfgs> steps:   2616    -169.7402424        0.4488580481E-01   63.38%  45.800         0.80843E-03        53.165    %
 lbfgs> steps:   2617    -169.7402970        0.3326319021E-01   63.45%  45.799         0.48355E-04        53.127    %
 lbfgs> steps:   2618    -169.7403392        0.3916065322E-01   63.44%  45.803         0.57670E-04        52.878    %
 lbfgs> steps:   2619    -169.7403769        0.4175249229E-01   63.43%  45.801         0.69473E-04        52.605    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2620    -169.7404992        0.5432510691E-01   63.43%  45.823         0.39792E-03        51.522    %
 lbfgs> steps:   2621    -169.7400329        0.1190972055       63.52%  45.927         0.35910E-03        51.486    %
 lbfgs> steps:   2622    -169.7408995        0.4022109008E-01   63.38%  45.837         0.16576E-03        51.305    %
 lbfgs> steps:   2623    -169.7410503        0.2982422675E-01   63.34%  45.828         0.39541E-04        51.242    %
 lbfgs> steps:   2624    -169.7412532        0.3806113946E-01   63.24%  45.839         0.11174E-03        51.210    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2625    -169.7415460        0.4601105205E-01   63.06%  45.906         0.22187E-03        51.286    %
 lbfgs> steps:   2626    -169.7418314        0.7156137202E-01   62.96%  45.976         0.29325E-03        51.493    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2627    -169.7422561        0.3991429398E-01   62.94%  45.960         0.62770E-04        51.432    %
 lbfgs> steps:   2628    -169.7425505        0.4152689276E-01   62.91%  45.939         0.13377E-03        51.306    %
 lbfgs> steps:   2629    -169.7427197        0.4009796846E-01   62.92%  45.919         0.83501E-04        51.200    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2630    -169.7429543        0.3539847906E-01   62.86%  45.875         0.14018E-03        51.030    %
 lbfgs> steps:   2631    -169.7431002        0.3740627482E-01   62.85%  45.873         0.82648E-04        51.005    %
 lbfgs> steps:   2632    -169.7432013        0.2706800022E-01   62.86%  45.871         0.37862E-04        50.956    %
 lbfgs> steps:   2633    -169.7432919        0.3242144029E-01   62.92%  45.917         0.88337E-04        50.929    %
 lbfgs> steps:   2634    -169.7433790        0.2551631574E-01   62.94%  45.926         0.25630E-04        50.935    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2635    -169.7434839        0.2818450119E-01   62.97%  45.954         0.45184E-04        50.950    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2636    -169.7436028        0.2906586171E-01   63.02%  45.998         0.59809E-04        50.974    %
 lbfgs> steps:   2637    -169.7438129        0.3929716638E-01   63.18%  46.125         0.13783E-03        51.038    %
 lbfgs> steps:   2638    -169.7440320        0.2904569920E-01   63.27%  46.191         0.74839E-04        51.061    %
 lbfgs> steps:   2639    -169.7442642        0.3227851158E-01   63.40%  46.293         0.10443E-03        51.101    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2640    -169.7445039        0.3341091027E-01   63.54%  46.401         0.11340E-03        51.156    %
 lbfgs> steps:   2641    -169.7447987        0.4577829420E-01   63.67%  46.512         0.15155E-03        51.231    %
 lbfgs> steps:   2642    -169.7449154        0.3176879917E-01   63.60%  46.449         0.63274E-04        51.191    %
 lbfgs> steps:   2643    -169.7450289        0.3021657381E-01   63.56%  46.436         0.67932E-04        51.177    %
 lbfgs> steps:   2644    -169.7450872        0.2505883744E-01   63.51%  46.418         0.40711E-04        51.165    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2645    -169.7452350        0.2941570181E-01   63.50%  46.447         0.71623E-04        51.179    %
 lbfgs> steps:   2646    -169.7453750        0.2769338737E-01   63.53%  46.479         0.42087E-04        51.208    %
 lbfgs> steps:   2647    -169.7456437        0.2722360011E-01   63.64%  46.562         0.91258E-04        51.283    %
 lbfgs> steps:   2648    -169.7459212        0.3303315474E-01   63.79%  46.675         0.10779E-03        51.387    %
 lbfgs> steps:   2649    -169.7461347        0.2751814091E-01   63.86%  46.722         0.60645E-04        51.428    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2650    -169.7463221        0.2733203809E-01   63.93%  46.769         0.76348E-04        51.474    %
 lbfgs> steps:   2651    -169.7464606        0.2568482916E-01   63.98%  46.808         0.57514E-04        51.508    %
 lbfgs> steps:   2652    -169.7465843        0.2520055582E-01   64.01%  46.831         0.46627E-04        51.529    %
 lbfgs> steps:   2653    -169.7468010        0.2841911481E-01   64.07%  46.895         0.90658E-04        51.575    %
 lbfgs> steps:   2654    -169.7469803        0.3900176183E-01   64.12%  46.948         0.89628E-04        51.615    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2655    -169.7469958        0.2538113404E-01   64.08%  46.896         0.47333E-04        51.597    %
 lbfgs> steps:   2656    -169.7469921        0.3035915793E-01   64.07%  46.878         0.46880E-04        51.597    %
 lbfgs> steps:   2657    -169.7470350        0.2067422326E-01   64.06%  46.875         0.12598E-04        51.596    %
 lbfgs> steps:   2658    -169.7471080        0.3244080845E-01   64.09%  46.904         0.42153E-04        51.621    %
 lbfgs> steps:   2659    -169.7471461        0.2302169286E-01   64.08%  46.896         0.14876E-04        51.617    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2660    -169.7472032        0.2962366235E-01   64.08%  46.903         0.52064E-04        51.625    %
 lbfgs> steps:   2661    -169.7472708        0.2321590509E-01   64.08%  46.908         0.25106E-04        51.630    %
 lbfgs> steps:   2662    -169.7474009        0.2909843627E-01   64.10%  46.935         0.76663E-04        51.653    %
 lbfgs> steps:   2663    -169.7475101        0.2728501719E-01   64.09%  46.953         0.62028E-04        51.661    %
 lbfgs> steps:   2664    -169.7478519        0.4431423680E-01   64.09%  47.051         0.23197E-03        51.677    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2665    -169.7478507        0.2091503838E-01   64.10%  46.984         0.92217E-04        51.662    %
tangent vector problem for image      497 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2666    -169.7479191        0.2291887543E-01   64.13%  46.993         0.28198E-04        51.671    %
 lbfgs> steps:   2667    -169.7479893        0.2111784402E-01   64.17%  47.004         0.36366E-04        51.677    %
 lbfgs> steps:   2668    -169.7482533        0.2983990226E-01   64.28%  47.107         0.13242E-03        51.686    %
 lbfgs> steps:   2669    -169.7482985        0.2207276857E-01   64.28%  47.098         0.26003E-04        51.687    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2670    -169.7483493        0.2031325018E-01   64.30%  47.102         0.23138E-04        51.698    %
 lbfgs> steps:   2671    -169.7484699        0.1956052714E-01   64.36%  47.142         0.49301E-04        51.722    %
 lbfgs> steps:   2672    -169.7487549        0.2529289697E-01   64.51%  47.265         0.11283E-03        51.755    %
 lbfgs> steps:   2673    -169.7489276        0.2155546237E-01   64.57%  47.323         0.53906E-04        51.764    %
 lbfgs> steps:   2674    -169.7493120        0.2801299236E-01   64.73%  47.489         0.13879E-03        51.789    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2675    -169.7493122        0.2486531801E-01   64.71%  47.443         0.38643E-04        51.790    %
 lbfgs> steps:   2676    -169.7492445        0.2234137665E-01   64.67%  47.376         0.54435E-04        51.791    %
 lbfgs> steps:   2677    -169.7493136        0.1863726822E-01   64.69%  47.391         0.23808E-04        51.800    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2678    -169.7496339        0.2811025608E-01   64.84%  47.517         0.11566E-03        51.845    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2679    -169.7496736        0.2286942774E-01   64.82%  47.503         0.33936E-04        51.843    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2680    -169.7498468        0.3021391400E-01   64.84%  47.548         0.10647E-03        51.847    %
 lbfgs> steps:   2681    -169.7497625        0.2078971984E-01   64.80%  47.493         0.48959E-04        51.842    %
 lbfgs> steps:   2682    -169.7498273        0.2726313154E-01   64.86%  47.515         0.38631E-04        51.867    %
 lbfgs> steps:   2683    -169.7498272        0.1812006136E-01   64.84%  47.499         0.13256E-04        51.862    %
 lbfgs> steps:   2684    -169.7498743        0.2345965582E-01   64.85%  47.509         0.26551E-04        51.873    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2685    -169.7498622        0.1856237815E-01   64.84%  47.499         0.21890E-04        51.875    %
 lbfgs> steps:   2686    -169.7498355        0.2146443325E-01   64.84%  47.503         0.38015E-04        51.885    %
 lbfgs> steps:   2687    -169.7498659        0.1331416718E-01   64.85%  47.505         0.11175E-04        51.887    %
 lbfgs> steps:   2688    -169.7499151        0.2032037494E-01   64.87%  47.525         0.23528E-04        51.900    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2689    -169.7499202        0.1667533362E-01   64.87%  47.528         0.12199E-04        51.906    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2690    -169.7499517        0.2211535797E-01   64.90%  47.580         0.70663E-04        51.954    %
 lbfgs> steps:   2691    -169.7499965        0.1930901479E-01   64.90%  47.593         0.24899E-04        51.967    %
 lbfgs> steps:   2692    -169.7500578        0.2116258725E-01   64.91%  47.596         0.38709E-04        51.973    %
 lbfgs> steps:   2693    -169.7501001        0.2052152740E-01   64.92%  47.618         0.34273E-04        51.993    %
 lbfgs> steps:   2694    -169.7501838        0.1780196611E-01   64.94%  47.665         0.71768E-04        52.034    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2695    -169.7502133        0.1915503864E-01   64.95%  47.674         0.17903E-04        52.043    %
 lbfgs> steps:   2696    -169.7502410        0.1710013264E-01   64.96%  47.675         0.19880E-04        52.045    %
 lbfgs> steps:   2697    -169.7503470        0.2323786461E-01   65.01%  47.731         0.87147E-04        52.086    %
 lbfgs> steps:   2698    -169.7503443        0.2481707355E-01   65.01%  47.715         0.33194E-04        52.070    %
 lbfgs> steps:   2699    -169.7502949        0.2329708450E-01   64.99%  47.674         0.50364E-04        52.041    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2700    -169.7502594        0.1962213400E-01   64.97%  47.649         0.40752E-04        52.019    %
 rwg> NEB coordinates were saved to xyz file "neb.2700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2700"
 lbfgs> steps:   2701    -169.7502783        0.3686970783E-01   64.97%  47.655         0.14272E-04        60.368    %
 lbfgs> steps:   2702    -169.7502682        0.3661232232E-01   64.96%  47.653         0.52251E-05        60.330    %
 lbfgs> steps:   2703    -169.7499257        0.5020106345E-01   64.69%  47.630         0.12568E-03        59.335    %
 lbfgs> steps:   2704    -169.7498342        0.5119851979E-01   64.61%  47.622         0.33510E-04        59.077    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2705    -169.7497026        0.5171033810E-01   64.52%  47.609         0.53576E-04        58.676    %
 lbfgs> steps:   2706    -169.7495563        0.5114026437E-01   64.44%  47.591         0.64637E-04        58.201    %
 lbfgs> steps:   2707    -169.7494601        0.4746244431E-01   64.37%  47.574         0.54452E-04        57.794    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.4547473509E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2708    -169.7493654        0.4215520332E-01   64.29%  47.552         0.58771E-04        57.401    %
 lbfgs> steps:   2709    -169.7492830        0.3804994981E-01   64.23%  47.535         0.50693E-04        57.071    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2710    -169.7483563        0.6941484620E-01   64.42%  47.443         0.40009E-03        55.221    %
 lbfgs> steps:   2711    -169.7483590        0.3680191358E-01   64.63%  47.377         0.15364E-03        54.965    %
 lbfgs> steps:   2712    -169.7484698        0.2880375910E-01   64.49%  47.357         0.53369E-04        54.855    %
 lbfgs> steps:   2713    -169.7485934        0.3087190061E-01   64.34%  47.338         0.85290E-04        54.813    %
 lbfgs> steps:   2714    -169.7485758        0.3066083638E-01   64.25%  47.288         0.75837E-04        54.651    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2715    -169.7483896        0.2860961899E-01   64.21%  47.196         0.15199E-03        54.304    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.5400124792E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2716    -169.7481904        0.3583034194E-01   64.27%  47.141         0.12508E-03        53.941    %
 lbfgs> steps:   2717    -169.7481481        0.2820294688E-01   64.35%  47.107         0.60471E-04        53.687    %
 lbfgs> steps:   2718    -169.7480400        0.3596166027E-01   64.76%  47.072         0.13903E-03        53.240    %
 lbfgs> steps:   2719    -169.7480173        0.2505652798E-01   64.82%  47.037         0.54600E-04        53.105    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2720    -169.7479458        0.3214579986E-01   64.81%  47.008         0.59249E-04        53.006    %
 lbfgs> steps:   2721    -169.7479046        0.2931487745E-01   64.86%  46.989         0.44659E-04        52.934    %
 lbfgs> steps:   2722    -169.7475485        0.4060819693E-01   64.75%  46.915         0.20779E-03        52.659    %
 lbfgs> steps:   2723    -169.7475950        0.2499022350E-01   64.61%  46.883         0.43069E-04        52.643    %
 lbfgs> steps:   2724    -169.7476237        0.2878128495E-01   64.41%  46.864         0.61850E-04        52.706    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2725    -169.7476291        0.2397189045E-01   64.25%  46.844         0.49595E-04        52.786    %
 lbfgs> steps:   2726    -169.7476276        0.2159148850E-01   64.11%  46.832         0.65759E-04        52.975    %
 lbfgs> steps:   2727    -169.7476366        0.1955613742E-01   64.10%  46.838         0.19468E-04        52.995    %
 lbfgs> steps:   2728    -169.7476438        0.2278780435E-01   64.10%  46.866         0.44890E-04        53.008    %
 lbfgs> steps:   2729    -169.7476402        0.2218614969E-01   64.10%  46.886         0.40042E-04        52.989    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2730    -169.7476274        0.1967702669E-01   64.11%  46.912         0.49049E-04        52.961    %
 lbfgs> steps:   2731    -169.7475509        0.2670059748E-01   64.15%  46.985         0.99859E-04        52.957    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2732    -169.7475889        0.2111829326E-01   64.15%  46.964         0.25890E-04        52.931    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2733    -169.7476093        0.1886525480E-01   64.17%  46.950         0.32017E-04        52.897    %
 lbfgs> steps:   2734    -169.7475892        0.2159184351E-01   64.21%  46.968         0.52266E-04        52.867    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2735    -169.7475837        0.1943321147E-01   64.23%  46.976         0.25965E-04        52.845    %
 lbfgs> steps:   2736    -169.7475808        0.1878092512E-01   64.25%  46.991         0.19651E-04        52.842    %
 lbfgs> steps:   2737    -169.7475251        0.2222450065E-01   64.38%  47.084         0.10556E-03        52.845    %
 lbfgs> steps:   2738    -169.7475069        0.2313648901E-01   64.44%  47.117         0.44386E-04        52.819    %
 lbfgs> steps:   2739    -169.7474637        0.2470739977E-01   64.53%  47.170         0.68570E-04        52.791    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2740    -169.7473808        0.2859156559E-01   64.69%  47.274         0.12629E-03        52.744    %
 lbfgs> steps:   2741    -169.7474130        0.2537775735E-01   64.62%  47.219         0.49296E-04        52.723    %
 lbfgs> steps:   2742    -169.7474344        0.2099183112E-01   64.57%  47.181         0.32270E-04        52.711    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2743    -169.7474336        0.1788330660E-01   64.56%  47.170         0.20031E-04        52.699    %
 lbfgs> steps:   2744    -169.7473949        0.2192530822E-01   64.61%  47.203         0.58827E-04        52.672    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2745    -169.7473353        0.2262451045E-01   64.66%  47.243         0.89191E-04        52.638    %
 lbfgs> steps:   2746    -169.7471981        0.2919189486E-01   64.79%  47.357         0.19630E-03        52.603    %
 lbfgs> steps:   2747    -169.7472486        0.3039077944E-01   64.78%  47.334         0.37850E-04        52.602    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       15 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2748    -169.7473534        0.2767710550E-01   64.69%  47.244         0.11728E-03        52.615    %
 lbfgs> steps:   2749    -169.7473784        0.3098210946E-01   64.62%  47.188         0.68736E-04        52.619    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2750    -169.7473995        0.1772105971E-01   64.62%  47.187         0.24031E-04        52.606    %
 lbfgs> steps:   2751    -169.7473474        0.2436334241E-01   64.69%  47.227         0.81304E-04        52.580    %
 lbfgs> steps:   2752    -169.7473541        0.1838312029E-01   64.68%  47.217         0.19225E-04        52.573    %
 lbfgs> steps:   2753    -169.7472437        0.3295843317E-01   64.72%  47.237         0.17406E-03        52.514    %
 lbfgs> steps:   2754    -169.7472846        0.2513495712E-01   64.69%  47.216         0.26389E-04        52.512    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2755    -169.7472804        0.2988503427E-01   64.62%  47.168         0.59988E-04        52.494    %
 lbfgs> steps:   2756    -169.7472900        0.2145582647E-01   64.62%  47.164         0.22092E-04        52.481    %
 lbfgs> steps:   2757    -169.7471754        0.3784210342E-01   64.64%  47.180         0.12462E-03        52.425    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2758    -169.7472538        0.2234451182E-01   64.59%  47.142         0.62778E-04        52.426    %
 lbfgs> steps:   2759    -169.7472857        0.3135799194E-01   64.58%  47.127         0.82954E-04        52.460    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2760    -169.7472968        0.2510787475E-01   64.57%  47.117         0.14159E-04        52.446    %
 lbfgs> steps:   2761    -169.7472115        0.3660485920E-01   64.54%  47.092         0.78621E-04        52.385    %
 lbfgs> steps:   2762    -169.7472821        0.2612036249E-01   64.49%  47.063         0.79639E-04        52.396    %
 lbfgs> steps:   2763    -169.7472847        0.3651630682E-01   64.45%  47.063         0.15130E-03        52.436    %
 lbfgs> steps:   2764    -169.7473135        0.2123853392E-01   64.43%  47.042         0.38804E-04        52.401    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2765    -169.7472366        0.3284335837E-01   64.46%  47.039         0.10396E-03        52.353    %
 lbfgs> steps:   2766    -169.7472928        0.1986490898E-01   64.44%  47.037         0.54820E-04        52.368    %
 lbfgs> steps:   2767    -169.7473030        0.2608301368E-01   64.46%  47.056         0.41923E-04        52.392    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2768    -169.7472999        0.1834924602E-01   64.46%  47.048         0.32002E-04        52.372    %
 lbfgs> steps:   2769    -169.7472215        0.2841053327E-01   64.49%  47.050         0.12194E-03        52.319    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2770    -169.7472478        0.2038412489E-01   64.49%  47.054         0.25400E-04        52.327    %
 lbfgs> steps:   2771    -169.7472220        0.2626055186E-01   64.50%  47.082         0.56528E-04        52.335    %
 lbfgs> steps:   2772    -169.7472081        0.1752459339E-01   64.50%  47.079         0.50145E-04        52.309    %
 lbfgs> steps:   2773    -169.7470360        0.3434457518E-01   64.55%  47.106         0.20279E-03        52.215    %
 lbfgs> steps:   2774    -169.7471387        0.1795931016E-01   64.52%  47.087         0.10782E-03        52.258    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2775    -169.7471549        0.2215793405E-01   64.52%  47.095         0.44856E-04        52.282    %
 lbfgs> steps:   2776    -169.7471478        0.1500810571E-01   64.53%  47.094         0.25443E-04        52.268    %
 lbfgs> steps:   2777    -169.7470429        0.3079696599E-01   64.57%  47.115         0.13017E-03        52.208    %
 lbfgs> steps:   2778    -169.7471113        0.1834224112E-01   64.55%  47.106         0.79738E-04        52.241    %
 lbfgs> steps:   2779    -169.7471350        0.2240218197E-01   64.56%  47.124         0.98569E-04        52.288    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2780    -169.7471184        0.1326135470E-01   64.56%  47.117         0.46233E-04        52.260    %
 lbfgs> steps:   2781    -169.7470465        0.2333469863E-01   64.58%  47.124         0.10477E-03        52.207    %
 lbfgs> steps:   2782    -169.7470647        0.1642155460E-01   64.58%  47.124         0.40606E-04        52.222    %
 lbfgs> steps:   2783    -169.7470407        0.1911077530E-01   64.60%  47.147         0.49778E-04        52.239    %
 lbfgs> steps:   2784    -169.7470146        0.1471461103E-01   64.61%  47.145         0.34599E-04        52.218    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1989519660E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2785    -169.7468743        0.2055386865E-01   64.65%  47.168         0.13064E-03        52.147    %
 lbfgs> steps:   2786    -169.7468014        0.1882549197E-01   64.66%  47.170         0.93272E-04        52.096    %
 lbfgs> steps:   2787    -169.7466890        0.1890226058E-01   64.70%  47.186         0.12362E-03        52.034    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2788    -169.7466405        0.1849341693E-01   64.73%  47.198         0.60863E-04        52.007    %
 lbfgs> steps:   2789    -169.7463730        0.2945734756E-01   64.95%  47.291         0.30765E-03        51.888    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2790    -169.7464665        0.3174337001E-01   64.85%  47.248         0.14614E-03        51.931    %
 lbfgs> steps:   2791    -169.7466913        0.2529949669E-01   64.69%  47.178         0.28222E-03        52.038    %
 lbfgs> steps:   2792    -169.7467347        0.2490586427E-01   64.66%  47.158         0.60449E-04        52.056    %
 lbfgs> steps:   2793    -169.7467336        0.1523000956E-01   64.67%  47.160         0.23453E-04        52.047    %
 lbfgs> steps:   2794    -169.7458261        0.8511526474E-01   64.97%  47.307         0.50451E-03        51.889    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2795    -169.7466657        0.2027396081E-01   64.70%  47.178         0.41472E-03        52.014    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2796    -169.7466816        0.2551994432E-01   64.68%  47.171         0.62350E-04        52.038    %
 lbfgs> steps:   2797    -169.7466990        0.1630653433E-01   64.68%  47.171         0.75375E-05        52.038    %
 lbfgs> steps:   2798    -169.7465263        0.4312235374E-01   64.74%  47.202         0.11590E-03        52.004    %
 lbfgs> steps:   2799    -169.7466726        0.1689972826E-01   64.70%  47.179         0.84706E-04        52.027    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2800    -169.7466671        0.2544019520E-01   64.70%  47.190         0.27313E-04        52.039    %
 rwg> NEB coordinates were saved to xyz file "neb.2800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2800"
 lbfgs> steps:   2801    -169.7466710        0.2886185119E-01   64.70%  47.186         0.18177E-04        57.472    %
 lbfgs> steps:   2802    -169.7466621        0.3303603944E-01   64.68%  47.181         0.99564E-05        57.408    %
 lbfgs> steps:   2803    -169.7466595        0.3242218134E-01   64.64%  47.175         0.18027E-04        57.310    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      492 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2804    -169.7464838        0.5186619641E-01   64.05%  47.085         0.40946E-03        55.224    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2805    -169.7462595        0.6348604325E-01   63.64%  47.034         0.68913E-03        52.760    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2806    -169.7465584        0.3762613075E-01   63.59%  46.978         0.90091E-04        52.689    %
 lbfgs> steps:   2807    -169.7466397        0.4268845483E-01   63.53%  46.915         0.24543E-03        52.952    %
 lbfgs> steps:   2808    -169.7467402        0.3625693938E-01   63.50%  46.846         0.11756E-03        52.402    %
 lbfgs> steps:   2809    -169.7469315        0.4881508398E-01   63.48%  46.603         0.36554E-03        51.088    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2810    -169.7470678        0.4492068651E-01   63.48%  46.511         0.13750E-03        50.799    %
 lbfgs> steps:   2811    -169.7471498        0.3429849251E-01   63.42%  46.496         0.70576E-04        50.918    %
 lbfgs> steps:   2812    -169.7471456        0.3720716122E-01   63.27%  46.517         0.19860E-03        51.439    %
 lbfgs> steps:   2813    -169.7472402        0.2751277964E-01   63.25%  46.492         0.44274E-04        51.407    %
 lbfgs> steps:   2814    -169.7473138        0.3233255514E-01   63.21%  46.488         0.82498E-04        51.457    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2815    -169.7473724        0.2948047206E-01   63.21%  46.485         0.28890E-04        51.423    %
 lbfgs> steps:   2816    -169.7475685        0.3000150098E-01   63.25%  46.481         0.14154E-03        51.216    %
 lbfgs> steps:   2817    -169.7476809        0.3194138927E-01   63.31%  46.499         0.75059E-04        51.164    %
 lbfgs> steps:   2818    -169.7477561        0.2730772212E-01   63.36%  46.496         0.45038E-04        51.073    %
 lbfgs> steps:   2819    -169.7478706        0.2961975376E-01   63.53%  46.525         0.14650E-03        50.808    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2820    -169.7478882        0.2614860175E-01   63.54%  46.519         0.40532E-04        50.771    %
 lbfgs> steps:   2821    -169.7478899        0.2101135622E-01   63.50%  46.506         0.36219E-04        50.798    %
 lbfgs> steps:   2822    -169.7478905        0.1979767576E-01   63.49%  46.515         0.38994E-04        50.840    %
 lbfgs> steps:   2823    -169.7479155        0.1677943983E-01   63.51%  46.531         0.16410E-04        50.830    %
 lbfgs> steps:   2824    -169.7479634        0.2222016511E-01   63.57%  46.589         0.47590E-04        50.820    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2825    -169.7479814        0.1881496884E-01   63.58%  46.607         0.19133E-04        50.825    %
 lbfgs> steps:   2826    -169.7480216        0.2538601841E-01   63.64%  46.726         0.92801E-04        50.862    %
 lbfgs> steps:   2827    -169.7480416        0.2041392140E-01   63.64%  46.716         0.13996E-04        50.852    %
 lbfgs> steps:   2828    -169.7480813        0.2409954745E-01   63.68%  46.760         0.57843E-04        50.836    %
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2829    -169.7481090        0.2212077747E-01   63.69%  46.774         0.23223E-04        50.834    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2830    -169.7481808        0.2428064217E-01   63.75%  46.850         0.88669E-04        50.851    %
 lbfgs> steps:   2831    -169.7482316        0.2254188786E-01   63.78%  46.885         0.49648E-04        50.874    %
 lbfgs> steps:   2832    -169.7483071        0.2333492274E-01   63.85%  46.939         0.73796E-04        50.897    %
 lbfgs> steps:   2833    -169.7484032        0.2764226088E-01   63.92%  47.010         0.93180E-04        50.924    %
 lbfgs> steps:   2834    -169.7484698        0.2638468770E-01   63.94%  46.987         0.48908E-04        50.883    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2835    -169.7484571        0.2855140919E-01   63.87%  46.885         0.12242E-03        50.804    %
 lbfgs> steps:   2836    -169.7484173        0.2654787198E-01   63.81%  46.816         0.81766E-04        50.789    %
 lbfgs> steps:   2837    -169.7484278        0.2030504716E-01   63.83%  46.812         0.47935E-04        50.808    %
 lbfgs> steps:   2838    -169.7484239        0.2570599842E-01   63.89%  46.896         0.91059E-04        50.847    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2839    -169.7484638        0.1499998027E-01   63.88%  46.859         0.44239E-04        50.825    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2840    -169.7484957        0.1448036503E-01   63.91%  46.887         0.28652E-04        50.834    %
 lbfgs> steps:   2841    -169.7485744        0.1926682126E-01   64.02%  46.998         0.91239E-04        50.866    %
 lbfgs> steps:   2842    -169.7486404        0.2387860984E-01   64.09%  47.067         0.56629E-04        50.878    %
 lbfgs> steps:   2843    -169.7486637        0.2108722407E-01   64.10%  47.050         0.34367E-04        50.864    %
 lbfgs> steps:   2844    -169.7487203        0.2338949560E-01   64.15%  47.080         0.55602E-04        50.848    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2845    -169.7487379        0.1903267616E-01   64.15%  47.074         0.27486E-04        50.832    %
 lbfgs> steps:   2846    -169.7487940        0.2283365898E-01   64.20%  47.110         0.37538E-04        50.832    %
 lbfgs> steps:   2847    -169.7488300        0.2001335253E-01   64.23%  47.122         0.25931E-04        50.826    %
 lbfgs> steps:   2848    -169.7489002        0.2265310316E-01   64.29%  47.171         0.68754E-04        50.812    %
 lbfgs> steps:   2849    -169.7489461        0.2050570031E-01   64.33%  47.199         0.35916E-04        50.806    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2850    -169.7490141        0.2123164809E-01   64.39%  47.246         0.56875E-04        50.798    %
 lbfgs> steps:   2851    -169.7490738        0.2108806685E-01   64.44%  47.290         0.56305E-04        50.781    %
 lbfgs> steps:   2852    -169.7491515        0.2605213834E-01   64.51%  47.357         0.84694E-04        50.744    %
 lbfgs> steps:   2853    -169.7491545        0.1933996523E-01   64.48%  47.321         0.32429E-04        50.743    %
 lbfgs> steps:   2854    -169.7491601        0.1831620449E-01   64.48%  47.311         0.19343E-04        50.739    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2855    -169.7491650        0.1554331759E-01   64.47%  47.308         0.15241E-04        50.736    %
 lbfgs> steps:   2856    -169.7492045        0.1791174036E-01   64.51%  47.347         0.43565E-04        50.719    %
 lbfgs> steps:   2857    -169.7492461        0.1708151137E-01   64.54%  47.388         0.38887E-04        50.707    %
 lbfgs> steps:   2858    -169.7493579        0.2102268771E-01   64.66%  47.518         0.11253E-03        50.675    %
 lbfgs> steps:   2859    -169.7494335        0.2643666385E-01   64.75%  47.592         0.70121E-04        50.664    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2860    -169.7494130        0.2030128501E-01   64.71%  47.531         0.44995E-04        50.677    %
 lbfgs> steps:   2861    -169.7494115        0.2541692203E-01   64.71%  47.519         0.35576E-04        50.670    %
 lbfgs> steps:   2862    -169.7494158        0.1759008982E-01   64.70%  47.507         0.94455E-05        50.667    %
 lbfgs> steps:   2863    -169.7494086        0.3527767250E-01   64.74%  47.552         0.59845E-04        50.645    %
 lbfgs> steps:   2864    -169.7494286        0.2102996089E-01   64.70%  47.517         0.28275E-04        50.644    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2865    -169.7493986        0.2728202644E-01   64.68%  47.502         0.26292E-04        50.639    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2866    -169.7494134        0.1827673772E-01   64.67%  47.496         0.10861E-04        50.629    %
 lbfgs> steps:   2867    -169.7493725        0.3501714036E-01   64.68%  47.512         0.48158E-04        50.609    %
 lbfgs> steps:   2868    -169.7494046        0.2151066064E-01   64.66%  47.492         0.17618E-04        50.605    %
 lbfgs> steps:   2869    -169.7493550        0.2610928016E-01   64.61%  47.466         0.32443E-04        50.593    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2870    -169.7493621        0.1881422068E-01   64.60%  47.459         0.16051E-04        50.578    %
 lbfgs> steps:   2871    -169.7493040        0.3357450365E-01   64.58%  47.462         0.60164E-04        50.541    %
 lbfgs> steps:   2872    -169.7493108        0.2325330115E-01   64.54%  47.438         0.20302E-04        50.527    %
 lbfgs> steps:   2873    -169.7491870        0.3022068100E-01   64.43%  47.387         0.63811E-04        50.486    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2874    -169.7491865        0.2132127172E-01   64.40%  47.369         0.33655E-04        50.450    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2875    -169.7491266        0.3544257204E-01   64.39%  47.363         0.60716E-04        50.406    %
 lbfgs> steps:   2876    -169.7491317        0.2259549654E-01   64.34%  47.336         0.23864E-04        50.390    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.2273736754E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2877    -169.7490757        0.2863056790E-01   64.31%  47.315         0.28715E-04        50.386    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        9 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2878    -169.7490859        0.1762164981E-01   64.29%  47.301         0.25486E-04        50.358    %
 lbfgs> steps:   2879    -169.7490791        0.2482478296E-01   64.30%  47.304         0.33722E-04        50.339    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2880    -169.7490739        0.1752663328E-01   64.29%  47.290         0.10097E-04        50.333    %
 lbfgs> steps:   2881    -169.7490193        0.2230677262E-01   64.26%  47.269         0.29878E-04        50.323    %
 lbfgs> steps:   2882    -169.7490044        0.1850641524E-01   64.25%  47.255         0.24502E-04        50.299    %
 lbfgs> steps:   2883    -169.7488430        0.3178752470E-01   64.18%  47.218         0.14149E-03        50.166    %
 lbfgs> steps:   2884    -169.7488303        0.2235788799E-01   64.15%  47.197         0.23327E-04        50.149    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2885    -169.7487674        0.2527480617E-01   64.12%  47.167         0.30191E-04        50.146    %
 lbfgs> steps:   2886    -169.7487611        0.1641171016E-01   64.11%  47.160         0.29418E-04        50.118    %
 lbfgs> steps:   2887    -169.7487715        0.2540713384E-01   64.14%  47.176         0.24276E-04        50.120    %
 lbfgs> steps:   2888    -169.7487589        0.1803075354E-01   64.13%  47.158         0.13453E-04        50.116    %
 lbfgs> steps:   2889    -169.7486912        0.2082715381E-01   64.11%  47.129         0.36131E-04        50.119    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2890    -169.7486614        0.1834002231E-01   64.11%  47.118         0.25637E-04        50.103    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2891    -169.7485288        0.2307795687E-01   64.09%  47.098         0.98681E-04        50.039    %
 lbfgs> steps:   2892    -169.7485298        0.1599076115E-01   64.08%  47.091         0.10821E-04        50.044    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2842170943E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2893    -169.7485221        0.2176571866E-01   64.09%  47.096         0.22870E-04        50.062    %
 lbfgs> steps:   2894    -169.7485088        0.1851923149E-01   64.09%  47.092         0.15738E-04        50.053    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2895    -169.7483749        0.2983800448E-01   64.09%  47.105         0.97738E-04        50.021    %
 lbfgs> steps:   2896    -169.7484315        0.1747642869E-01   64.08%  47.091         0.27535E-04        50.032    %
 lbfgs> steps:   2897    -169.7484445        0.2005857634E-01   64.09%  47.084         0.28081E-04        50.045    %
 lbfgs> steps:   2898    -169.7484305        0.1307152969E-01   64.08%  47.084         0.17475E-04        50.036    %
 lbfgs> steps:   2899    -169.7483948        0.1692332585E-01   64.09%  47.095         0.26552E-04        50.030    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2900    -169.7483929        0.1463594615E-01   64.09%  47.095         0.72216E-05        50.034    %
 rwg> NEB coordinates were saved to xyz file "neb.2900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.2900"
 lbfgs> steps:   2901    -169.7483437        0.3068354874E-01   64.11%  47.107         0.40959E-04        59.129    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2902    -169.7482645        0.3160108404E-01   64.08%  47.126         0.35154E-04        59.018    %
 lbfgs> steps:   2903    -169.7480678        0.3763875011E-01   64.00%  47.162         0.69588E-04        58.680    %
 lbfgs> steps:   2904    -169.7478624        0.3728627360E-01   63.87%  47.178         0.74758E-04        58.204    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2905    -169.7473560        0.3798155521E-01   63.61%  47.200         0.17672E-03        56.975    %
 lbfgs> steps:   2906    -169.7465128        0.6034119939E-01   63.49%  47.208         0.25297E-03        55.227    %
 lbfgs> steps:   2907    -169.7465986        0.3717747026E-01   63.50%  47.142         0.70842E-04        54.894    %
 lbfgs> steps:   2908    -169.7467195        0.4633124829E-01   63.48%  46.951         0.18832E-03        54.342    %
 lbfgs> steps:   2909    -169.7467641        0.3894117052E-01   63.45%  46.849         0.11379E-03        53.895    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2910    -169.7466741        0.4356067178E-01   63.52%  46.729         0.16507E-03        53.136    %
 lbfgs> steps:   2911    -169.7467118        0.3591048911E-01   63.55%  46.676         0.63175E-04        52.859    %
 lbfgs> steps:   2912    -169.7466744        0.3803653897E-01   63.61%  46.611         0.11319E-03        52.518    %
 lbfgs> steps:   2913    -169.7466310        0.3384331471E-01   63.61%  46.569         0.77965E-04        52.253    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2914    -169.7466489        0.2904006928E-01   63.60%  46.548         0.51969E-04        52.190    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2915    -169.7466346        0.3147000908E-01   63.53%  46.558         0.11210E-03        52.141    %
 lbfgs> steps:   2916    -169.7466088        0.3432975437E-01   63.48%  46.570         0.73091E-04        52.131    %
 lbfgs> steps:   2917    -169.7466730        0.2390602042E-01   63.50%  46.544         0.28214E-04        52.134    %
 lbfgs> steps:   2918    -169.7466670        0.3137611804E-01   63.54%  46.529         0.73376E-04        52.128    %
 lbfgs> steps:   2919    -169.7466833        0.2085782249E-01   63.53%  46.520         0.14628E-04        52.108    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2920    -169.7466392        0.2569234400E-01   63.52%  46.519         0.27242E-04        52.070    %
 lbfgs> steps:   2921    -169.7466286        0.2190464059E-01   63.52%  46.517         0.14980E-04        52.047    %
 lbfgs> steps:   2922    -169.7464085        0.3324091028E-01   63.52%  46.540         0.10410E-03        51.861    %
 lbfgs> steps:   2923    -169.7463904        0.2352397420E-01   63.51%  46.527         0.27794E-04        51.797    %
 lbfgs> steps:   2924    -169.7462064        0.3080518794E-01   63.50%  46.511         0.74226E-04        51.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2925    -169.7460762        0.2925365541E-01   63.50%  46.507         0.57470E-04        51.472    %
 lbfgs> steps:   2926    -169.7453301        0.4241894117E-01   63.50%  46.488         0.27082E-03        50.782    %
 lbfgs> steps:   2927    -169.7455364        0.2543512669E-01   63.54%  46.458         0.47110E-04        50.829    %
 lbfgs> steps:   2928    -169.7456479        0.2441554155E-01   63.58%  46.441         0.47539E-04        50.867    %
 lbfgs> steps:   2929    -169.7457635        0.2452969049E-01   63.62%  46.445         0.74998E-04        50.882    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2930    -169.7456484        0.2663799230E-01   63.68%  46.452         0.72730E-04        50.672    %
 lbfgs> steps:   2931    -169.7455592        0.2387365417E-01   63.73%  46.446         0.53586E-04        50.538    %
 lbfgs> steps:   2932    -169.7450226        0.3781063282E-01   63.99%  46.467         0.26153E-03        49.905    %
 lbfgs> steps:   2933    -169.7449705        0.2787523298E-01   64.03%  46.451         0.62615E-04        49.735    %
 lbfgs> steps:   2934    -169.7449468        0.2199607485E-01   64.06%  46.438         0.31356E-04        49.647    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2935    -169.7446844        0.3095337671E-01   64.21%  46.431         0.15256E-03        49.254    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2936    -169.7446193        0.2381938591E-01   64.26%  46.413         0.58069E-04        49.110    %
 lbfgs> steps:   2937    -169.7444194        0.2434514609E-01   64.39%  46.390         0.12737E-03        48.825    %
 lbfgs> steps:   2938    -169.7443059        0.2334783542E-01   64.49%  46.385         0.81074E-04        48.658    %
 lbfgs> steps:   2939    -169.7441587        0.2278897959E-01   64.63%  46.384         0.11625E-03        48.429    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2940    -169.7440121        0.2462178118E-01   64.79%  46.395         0.12537E-03        48.204    %
 lbfgs> steps:   2941    -169.7440221        0.2233136543E-01   64.83%  46.396         0.41254E-04        48.173    %
 lbfgs> steps:   2942    -169.7440871        0.2064772858E-01   64.81%  46.403         0.54831E-04        48.227    %
 lbfgs> steps:   2943    -169.7441641        0.2104839777E-01   64.77%  46.420         0.56941E-04        48.309    %
 lbfgs> steps:   2944    -169.7442310        0.1726524806E-01   64.74%  46.426         0.35385E-04        48.374    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2945    -169.7442794        0.1577634454E-01   64.74%  46.438         0.34403E-04        48.429    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2946    -169.7443016        0.1726903678E-01   64.75%  46.460         0.25836E-04        48.459    %
 lbfgs> steps:   2947    -169.7443032        0.1326184774E-01   64.77%  46.473         0.15385E-04        48.457    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       10 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   2948    -169.7442836        0.1940405316E-01   64.83%  46.534         0.46781E-04        48.461    %
 lbfgs> steps:   2949    -169.7442808        0.1483761662E-01   64.84%  46.528         0.14900E-04        48.444    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2950    -169.7442592        0.1458683751E-01   64.86%  46.541         0.26479E-04        48.424    %
 lbfgs> steps:   2951    -169.7442294        0.1596529958E-01   64.90%  46.580         0.31763E-04        48.410    %
 lbfgs> steps:   2952    -169.7441920        0.1594740046E-01   64.96%  46.646         0.48695E-04        48.398    %
 lbfgs> steps:   2953    -169.7440602        0.2110787009E-01   65.15%  46.866         0.14400E-03        48.371    %
 lbfgs> steps:   2954    -169.7440380        0.2463743272E-01   65.23%  46.931         0.55465E-04        48.368    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2955    -169.7441140        0.2276086920E-01   65.15%  46.827         0.65923E-04        48.379    %
 lbfgs> steps:   2956    -169.7441178        0.2551893322E-01   65.10%  46.788         0.39165E-04        48.370    %
 lbfgs> steps:   2957    -169.7441258        0.1657202829E-01   65.11%  46.795         0.14726E-04        48.366    %
 lbfgs> steps:   2958    -169.7434260        0.7559395889E-01   65.34%  47.105         0.22576E-03        48.324    %
 lbfgs> steps:   2959    -169.7440502        0.2254800284E-01   65.16%  46.852         0.16420E-03        48.343    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2960    -169.7440408        0.2106202638E-01   65.10%  46.809         0.33293E-04        48.328    %
 lbfgs> steps:   2961    -169.7440332        0.1297245205E-01   65.11%  46.819         0.14485E-04        48.323    %
 lbfgs> steps:   2962    -169.7438512        0.3423453508E-01   65.19%  46.924         0.98108E-04        48.295    %
 lbfgs> steps:   2963    -169.7439457        0.1882025086E-01   65.13%  46.855         0.46872E-04        48.295    %
 lbfgs> steps:   2964    -169.7438966        0.2349726633E-01   65.08%  46.821         0.36505E-04        48.274    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2965    -169.7438870        0.1625684419E-01   65.08%  46.827         0.14529E-04        48.265    %
 lbfgs> steps:   2966    -169.7436561        0.3759401359E-01   65.14%  46.904         0.10231E-03        48.227    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.4831690603E-12    0.4831690603E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   2967    -169.7437411        0.1991651592E-01   65.07%  46.842         0.40923E-04        48.217    %
 lbfgs> steps:   2968    -169.7436742        0.2110953819E-01   65.00%  46.797         0.43585E-04        48.193    %
 lbfgs> steps:   2969    -169.7436513        0.1445019857E-01   65.00%  46.801         0.17712E-04        48.182    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2970    -169.7433832        0.3574452725E-01   65.03%  46.863         0.11667E-03        48.134    %
 lbfgs> steps:   2971    -169.7434481        0.2147287156E-01   64.97%  46.808         0.37555E-04        48.126    %
 lbfgs> steps:   2972    -169.7433255        0.1962189887E-01   64.85%  46.735         0.68835E-04        48.090    %
 lbfgs> steps:   2973    -169.7432635        0.1433954274E-01   64.84%  46.734         0.33010E-04        48.071    %
 lbfgs> steps:   2974    -169.7427960        0.3592281421E-01   64.84%  46.784         0.19935E-03        47.988    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2975    -169.7428484        0.2277439686E-01   64.77%  46.723         0.41704E-04        47.981    %
 lbfgs> steps:   2976    -169.7426928        0.2478822974E-01   64.66%  46.645         0.85874E-04        47.951    %
 lbfgs> steps:   2977    -169.7426241        0.1734694881E-01   64.65%  46.644         0.40758E-04        47.935    %
 lbfgs> steps:   2978    -169.7421347        0.3881093577E-01   64.66%  46.699         0.20745E-03        47.873    %
 lbfgs> steps:   2979    -169.7422474        0.2247644395E-01   64.60%  46.631         0.57674E-04        47.883    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2980    -169.7421499        0.2071616832E-01   64.54%  46.571         0.63340E-04        47.875    %
 lbfgs> steps:   2981    -169.7420175        0.1934584807E-01   64.51%  46.551         0.66006E-04        47.857    %
 lbfgs> steps:   2982    -169.7411762        0.2532984349E-01   64.44%  46.524         0.40049E-03        47.782    %
 lbfgs> steps:   2983    -169.7408309        0.3230567456E-01   64.45%  46.542         0.18209E-03        47.774    %
 lbfgs> steps:   2984    -169.7410664        0.2286135552E-01   64.49%  46.543         0.81717E-04        47.776    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2985    -169.7413235        0.3539973889E-01   64.64%  46.627         0.12642E-03        47.788    %
 lbfgs> steps:   2986    -169.7416675        0.2109015244E-01   64.68%  46.647         0.13376E-03        47.785    %
 lbfgs> steps:   2987    -169.7416000        0.2126456801E-01   64.68%  46.636         0.45234E-04        47.777    %
 lbfgs> steps:   2988    -169.7414943        0.1891402657E-01   64.69%  46.635         0.65863E-04        47.770    %
 lbfgs> steps:   2989    -169.7414048        0.1770833748E-01   64.70%  46.646         0.63304E-04        47.765    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2990    -169.7408349        0.3335693515E-01   64.91%  46.804         0.40311E-03        47.753    %
 lbfgs> steps:   2991    -169.7410626        0.2896654320E-01   64.85%  46.732         0.12303E-03        47.720    %
 lbfgs> steps:   2992    -169.7412713        0.2021015962E-01   64.80%  46.688         0.11089E-03        47.700    %
 lbfgs> steps:   2993    -169.7413088        0.1932280141E-01   64.82%  46.691         0.34522E-04        47.674    %
 lbfgs> steps:   2994    -169.7413035        0.1819268248E-01   64.84%  46.707         0.52841E-04        47.639    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   2995    -169.7410700        0.3057962186E-01   64.97%  46.894         0.33374E-03        47.461    %
 lbfgs> steps:   2996    -169.7413254        0.3259630753E-01   64.91%  46.824         0.14814E-03        47.460    %
 lbfgs> steps:   2997    -169.7417061        0.3958374783E-01   64.74%  46.649         0.39571E-03        47.595    %
 lbfgs> steps:   2998    -169.7416986        0.5093142105E-01   64.61%  46.554         0.13595E-03        47.584    %
 lbfgs> steps:   2999    -169.7417848        0.1679545140E-01   64.65%  46.569         0.65131E-04        47.592    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3000    -169.7409109        0.7162070613E-01   64.94%  46.815         0.49672E-03        47.506    %
 rwg> NEB coordinates were saved to xyz file "neb.3000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3000"
 lbfgs> steps:   3001    -169.7416280        0.3953498419E-01   64.76%  46.627         0.31903E-03        65.448    %
 lbfgs> steps:   3002    -169.7407265        0.1377243525       63.86%  46.612         0.11101E-02        63.785    %
 lbfgs> steps:   3003    -169.7418909        0.5943378456E-01   64.33%  46.505         0.61295E-03        64.518    %
 lbfgs> steps:   3004    -169.7419627        0.4744986252E-01   64.25%  46.448         0.47502E-04        64.265    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3005    -169.7419488        0.4791922510E-01   64.11%  46.380         0.57542E-04        63.779    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.5115907697E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3006    -169.7417282        0.8321640571E-01   63.37%  46.112         0.45908E-03        61.466    %
 lbfgs> steps:   3007    -169.7415475        0.9553983090E-01   62.89%  45.806         0.34992E-03        59.451    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3008    -169.7412136        0.1198186023       62.83%  45.567         0.50997E-03        58.277    %
 lbfgs> steps:   3009    -169.7422160        0.5424219013E-01   62.85%  45.569         0.90927E-04        58.089    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3010    -169.7424523        0.3839872745E-01   62.82%  45.604         0.10764E-03        58.106    %
 lbfgs> steps:   3011    -169.7427387        0.3676876735E-01   62.90%  45.769         0.23671E-03        58.540    %
 lbfgs> steps:   3012    -169.7429190        0.3905312400E-01   62.91%  45.739         0.16131E-03        57.958    %
 lbfgs> steps:   3013    -169.7432232        0.3413964753E-01   63.05%  45.742         0.22395E-03        57.207    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3014    -169.7434991        0.4738802393E-01   63.20%  45.822         0.24804E-03        56.578    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.3126388037E-12    0.4263256415E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3015    -169.7436805        0.2902479715E-01   63.19%  45.805         0.37177E-04        56.560    %
 lbfgs> steps:   3016    -169.7438079        0.4958398903E-01   63.14%  45.823         0.12858E-03        56.630    %
 lbfgs> steps:   3017    -169.7439357        0.3814683210E-01   63.06%  45.821         0.67987E-04        56.717    %
 lbfgs> steps:   3018    -169.7440896        0.2985896799E-01   62.89%  45.841         0.12470E-03        56.756    %
 lbfgs> steps:   3019    -169.7441664        0.2691135146E-01   62.86%  45.861         0.43876E-04        56.764    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1705302566E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3020    -169.7443500        0.3390669379E-01   62.82%  45.935         0.11706E-03        56.776    %
 lbfgs> steps:   3021    -169.7445359        0.3510473587E-01   62.85%  45.969         0.89595E-04        56.678    %
 lbfgs> steps:   3022    -169.7448030        0.3482938015E-01   62.98%  46.013         0.15956E-03        56.434    %
 lbfgs> steps:   3023    -169.7448999        0.5157006630E-01   63.13%  46.034         0.14109E-03        56.218    %
 lbfgs> steps:   3024    -169.7450170        0.2979164662E-01   63.14%  45.977         0.53708E-04        56.257    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3025    -169.7450273        0.2962844996E-01   63.17%  45.931         0.71600E-04        56.299    %
 lbfgs> steps:   3026    -169.7450623        0.1958463656E-01   63.17%  45.920         0.26632E-04        56.291    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3027    -169.7451040        0.2431334109E-01   63.19%  45.936         0.26456E-04        56.287    %
 lbfgs> steps:   3028    -169.7451432        0.2323991901E-01   63.19%  45.949         0.25067E-04        56.285    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3029    -169.7453873        0.3036826940E-01   63.25%  46.148         0.21069E-03        56.237    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3030    -169.7454641        0.4580356354E-01   63.28%  46.184         0.79046E-04        56.232    %
 lbfgs> steps:   3031    -169.7455333        0.2961343747E-01   63.27%  46.119         0.55587E-04        56.243    %
 lbfgs> steps:   3032    -169.7456178        0.2783680820E-01   63.27%  46.115         0.63992E-04        56.239    %
 lbfgs> steps:   3033    -169.7457349        0.2130843132E-01   63.28%  46.149         0.58423E-04        56.234    %
 lbfgs> steps:   3034    -169.7459850        0.3483086005E-01   63.31%  46.280         0.17777E-03        56.233    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3035    -169.7460848        0.2709610630E-01   63.30%  46.281         0.45806E-04        56.219    %
 lbfgs> steps:   3036    -169.7463579        0.4043170621E-01   63.31%  46.334         0.20664E-03        56.167    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3037    -169.7464936        0.3265422865E-01   63.31%  46.342         0.50887E-04        56.152    %
 lbfgs> steps:   3038    -169.7469736        0.3795148340E-01   63.32%  46.406         0.28728E-03        56.061    %
 lbfgs> steps:   3039    -169.7472164        0.3280526582E-01   63.32%  46.429         0.12408E-03        56.021    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3040    -169.7477868        0.3317640618E-01   63.36%  46.470         0.30106E-03        55.928    %
 lbfgs> steps:   3041    -169.7480995        0.3288415200E-01   63.40%  46.476         0.13866E-03        55.886    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.2842170943E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3042    -169.7485072        0.3305459335E-01   63.46%  46.416         0.17497E-03        55.793    %
 lbfgs> steps:   3043    -169.7484823        0.5457276379E-01   63.44%  46.359         0.18378E-03        55.644    %
 lbfgs> steps:   3044    -169.7485718        0.3116991653E-01   63.45%  46.315         0.86459E-04        55.670    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3045    -169.7481581        0.3780203251E-01   63.48%  46.266         0.28098E-03        55.816    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3046    -169.7483557        0.2287424395E-01   63.48%  46.248         0.64869E-04        55.766    %
 lbfgs> steps:   3047    -169.7484095        0.2198608688E-01   63.49%  46.242         0.26789E-04        55.759    %
 lbfgs> steps:   3048    -169.7483912        0.2031932411E-01   63.50%  46.242         0.26984E-04        55.766    %
 lbfgs> steps:   3049    -169.7483553        0.1925684118E-01   63.53%  46.272         0.84287E-04        55.769    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3050    -169.7484652        0.2384862013E-01   63.58%  46.294         0.57254E-04        55.750    %
 lbfgs> steps:   3051    -169.7485817        0.2078928775E-01   63.60%  46.296         0.48908E-04        55.739    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1705302566E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3052    -169.7490579        0.2889342735E-01   63.74%  46.388         0.24161E-03        55.681    %
 lbfgs> steps:   3053    -169.7490855        0.2399412391E-01   63.75%  46.378         0.29234E-04        55.684    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3054    -169.7490348        0.1870569005E-01   63.73%  46.361         0.38294E-04        55.696    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3055    -169.7490206        0.2036549600E-01   63.75%  46.367         0.46636E-04        55.710    %
 lbfgs> steps:   3056    -169.7491549        0.1770009580E-01   63.79%  46.392         0.61589E-04        55.700    %
 lbfgs> steps:   3057    -169.7494582        0.2354414520E-01   63.90%  46.465         0.15344E-03        55.681    %
 lbfgs> steps:   3058    -169.7496270        0.2020746641E-01   63.96%  46.501         0.85704E-04        55.668    %
 lbfgs> steps:   3059    -169.7505469        0.3809292824E-01   64.37%  46.817         0.56162E-03        55.624    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3060    -169.7501743        0.2822443970E-01   64.13%  46.624         0.26708E-03        55.635    %
 lbfgs> steps:   3061    -169.7497503        0.3186271531E-01   63.93%  46.480         0.22212E-03        55.640    %
 lbfgs> steps:   3062    -169.7498313        0.1674020586E-01   63.93%  46.477         0.27428E-04        55.632    %
 lbfgs> steps:   3063    -169.7502560        0.4201720453E-01   64.13%  46.610         0.26602E-03        55.615    %
 lbfgs> steps:   3064    -169.7500556        0.2300761475E-01   63.99%  46.519         0.14867E-03        55.621    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3065    -169.7499535        0.2590343655E-01   63.94%  46.481         0.52580E-04        55.625    %
 lbfgs> steps:   3066    -169.7500280        0.1635883212E-01   63.94%  46.486         0.30964E-04        55.618    %
 lbfgs> steps:   3067    -169.7503488        0.3630463037E-01   64.09%  46.568         0.19566E-03        55.607    %
 lbfgs> steps:   3068    -169.7502713        0.2317252513E-01   64.01%  46.520         0.63322E-04        55.604    %
 lbfgs> steps:   3069    -169.7501554        0.2354539492E-01   63.92%  46.462         0.68392E-04        55.591    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3070    -169.7502740        0.1944980122E-01   63.93%  46.463         0.76366E-04        55.573    %
 lbfgs> steps:   3071    -169.7508122        0.2717378601E-01   64.02%  46.516         0.35971E-03        55.513    %
 lbfgs> steps:   3072    -169.7510189        0.2351118121E-01   63.99%  46.516         0.20657E-03        55.468    %
 lbfgs> steps:   3073    -169.7511686        0.3937682208E-01   63.96%  46.521         0.22753E-03        55.452    %
 lbfgs> steps:   3074    -169.7510431        0.2518299726E-01   63.92%  46.474         0.12272E-03        55.462    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3075    -169.7509190        0.2077582063E-01   63.90%  46.439         0.13300E-03        55.490    %
 lbfgs> steps:   3076    -169.7507250        0.2150168215E-01   63.90%  46.429         0.18321E-03        55.532    %
 lbfgs> steps:   3077    -169.7507319        0.1985872570E-01   63.93%  46.439         0.35964E-04        55.549    %
 lbfgs> steps:   3078    -169.7508717        0.1866550669E-01   63.96%  46.454         0.80335E-04        55.547    %
 lbfgs> steps:   3079    -169.7510419        0.1957929931E-01   64.04%  46.494         0.88038E-04        55.569    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3080    -169.7512186        0.1860619789E-01   64.13%  46.545         0.98537E-04        55.591    %
 lbfgs> steps:   3081    -169.7512218        0.1508995273E-01   64.15%  46.555         0.21052E-04        55.604    %
 lbfgs> steps:   3082    -169.7512859        0.2505915495E-01   64.24%  46.619         0.63481E-04        55.651    %
 lbfgs> steps:   3083    -169.7512228        0.1630331731E-01   64.21%  46.594         0.47928E-04        55.643    %
 lbfgs> steps:   3084    -169.7512124        0.1733832978E-01   64.24%  46.617         0.45749E-04        55.657    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3085    -169.7512743        0.1404238144E-01   64.28%  46.644         0.39946E-04        55.669    %
 lbfgs> steps:   3086    -169.7516090        0.3517080607E-01   64.58%  46.893         0.30221E-03        55.770    %
 lbfgs> steps:   3087    -169.7515184        0.2367288188E-01   64.43%  46.750         0.12840E-03        55.705    %
 lbfgs> steps:   3088    -169.7514551        0.2189920464E-01   64.38%  46.717         0.44281E-04        55.684    %
 lbfgs> steps:   3089    -169.7514546        0.1583789622E-01   64.37%  46.707         0.89306E-05        55.674    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3090    -169.7515150        0.3431549167E-01   64.43%  46.759         0.93328E-04        55.681    %
 lbfgs> steps:   3091    -169.7514748        0.2044888467E-01   64.37%  46.709         0.57304E-04        55.655    %
 lbfgs> steps:   3092    -169.7513814        0.2428547626E-01   64.31%  46.676         0.48813E-04        55.625    %
 lbfgs> steps:   3093    -169.7514015        0.1474320615E-01   64.30%  46.671         0.14665E-04        55.615    %
 lbfgs> steps:   3094    -169.7514452        0.2906749401E-01   64.34%  46.704         0.58851E-04        55.623    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3095    -169.7514191        0.1716942565E-01   64.30%  46.680         0.33196E-04        55.608    %
 lbfgs> steps:   3096    -169.7513643        0.2068010819E-01   64.27%  46.669         0.29966E-04        55.600    %
 lbfgs> steps:   3097    -169.7513910        0.1210468713E-01   64.28%  46.672         0.16821E-04        55.597    %
 lbfgs> steps:   3098    -169.7514369        0.2460932055E-01   64.31%  46.698         0.49349E-04        55.605    %
 lbfgs> steps:   3099    -169.7514157        0.1561292834E-01   64.29%  46.686         0.23057E-04        55.598    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3100    -169.7513545        0.1913663410E-01   64.26%  46.681         0.32866E-04        55.593    %
 rwg> NEB coordinates were saved to xyz file "neb.3100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3100"
 lbfgs> steps:   3101    -169.7513757        0.3770679889E-01   64.27%  46.686         0.15566E-04        63.522    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3102    -169.7513822        0.3756382649E-01   64.26%  46.698         0.31669E-04        63.488    %
 lbfgs> steps:   3103    -169.7513633        0.3757875010E-01   64.25%  46.703         0.16163E-04        63.441    %
 lbfgs> steps:   3104    -169.7512790        0.4028442183E-01   64.19%  46.732         0.74854E-04        63.230    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3105    -169.7508937        0.5206960522E-01   63.99%  46.829         0.23322E-03        62.454    %
 lbfgs> steps:   3106    -169.7505819        0.4341129762E-01   63.76%  46.864         0.14839E-03        61.399    %
 lbfgs> steps:   3107    -169.7499217        0.5264895606E-01   63.41%  46.828         0.20345E-03        59.424    %
 lbfgs> steps:   3108    -169.7498288        0.5292095798E-01   63.37%  46.805         0.35579E-04        59.070    %
 lbfgs> steps:   3109    -169.7496494        0.5227496534E-01   63.31%  46.748         0.77198E-04        58.345    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3110    -169.7494878        0.4831577997E-01   63.26%  46.687         0.76975E-04        57.686    %
 lbfgs> steps:   3111    -169.7493684        0.4355395917E-01   63.21%  46.632         0.64523E-04        57.170    %
 lbfgs> steps:   3112    -169.7492500        0.3829254065E-01   63.17%  46.581         0.64557E-04        56.657    %
 lbfgs> steps:   3113    -169.7491370        0.3412049061E-01   63.13%  46.538         0.60034E-04        56.205    %
 lbfgs> steps:   3114    -169.7490365        0.3040793399E-01   63.10%  46.502         0.53778E-04        55.824    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3115    -169.7489348        0.2710080223E-01   63.07%  46.468         0.53645E-04        55.454    %
 lbfgs> steps:   3116    -169.7488323        0.2517161406E-01   63.09%  46.440         0.53884E-04        55.111    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.3126388037E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3117    -169.7487405        0.2330934069E-01   63.11%  46.416         0.48263E-04        54.810    %
 lbfgs> steps:   3118    -169.7486464        0.2251691391E-01   63.17%  46.396         0.49906E-04        54.504    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3119    -169.7476802        0.3979006393E-01   64.81%  46.272         0.48543E-03        53.155    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3120    -169.7471926        0.7286815241E-01   64.98%  46.209         0.14431E-03        52.738    %
 lbfgs> steps:   3121    -169.7476834        0.3677413437E-01   64.46%  46.219         0.11923E-03        52.625    %
 lbfgs> steps:   3122    -169.7477444        0.2805059465E-01   64.13%  46.198         0.61643E-04        52.377    %
 lbfgs> steps:   3123    -169.7476101        0.2917078356E-01   63.82%  46.150         0.10701E-03        52.112    %
 lbfgs> steps:   3124    -169.7470415        0.3704420460E-01   63.45%  46.069         0.31188E-03        51.784    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3125    -169.7463966        0.7569402008E-01   63.55%  45.991         0.24062E-03        51.474    %
 lbfgs> steps:   3126    -169.7469142        0.3474442536E-01   63.61%  45.988         0.10713E-03        51.335    %
 lbfgs> steps:   3127    -169.7470040        0.2310356188E-01   63.73%  45.959         0.54942E-04        51.117    %
 lbfgs> steps:   3128    -169.7469674        0.2172854976E-01   63.86%  45.925         0.79917E-04        50.839    %
 lbfgs> steps:   3129    -169.7467429        0.3004125830E-01   64.08%  45.876         0.22241E-03        50.428    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3130    -169.7466910        0.2965218669E-01   64.14%  45.848         0.10223E-03        50.313    %
 lbfgs> steps:   3131    -169.7466995        0.2842231410E-01   64.14%  45.824         0.61089E-04        50.246    %
 lbfgs> steps:   3132    -169.7465961        0.3292535857E-01   64.10%  45.774         0.28221E-03        50.082    %
 lbfgs> steps:   3133    -169.7464405        0.5832066896E-01   64.13%  45.750         0.16891E-03        49.974    %
 lbfgs> steps:   3134    -169.7466850        0.2959861939E-01   64.11%  45.745         0.10714E-03        49.992    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3135    -169.7467688        0.2545826187E-01   64.11%  45.741         0.46391E-04        49.960    %
 lbfgs> steps:   3136    -169.7468218        0.2232867308E-01   64.12%  45.735         0.42831E-04        49.899    %
 lbfgs> steps:   3137    -169.7469018        0.3004213714E-01   64.13%  45.754         0.14601E-03        49.692    %
 lbfgs> steps:   3138    -169.7469825        0.2648800329E-01   64.12%  45.765         0.75925E-04        49.588    %
tangent vector problem for image      499 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3139    -169.7470664        0.2635377425E-01   64.13%  45.773         0.56186E-04        49.547    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3140    -169.7472280        0.3085198602E-01   64.17%  45.824         0.16720E-03        49.457    %
 lbfgs> steps:   3141    -169.7473203        0.3945640528E-01   64.18%  45.847         0.82730E-04        49.454    %
 lbfgs> steps:   3142    -169.7473911        0.2843555154E-01   64.17%  45.819         0.51114E-04        49.478    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3143    -169.7474390        0.3392906956E-01   64.16%  45.807         0.13784E-03        49.573    %
 lbfgs> steps:   3144    -169.7475109        0.2114380718E-01   64.14%  45.799         0.24436E-04        49.559    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3145    -169.7475644        0.2430759373E-01   64.14%  45.807         0.30177E-04        49.552    %
 lbfgs> steps:   3146    -169.7476141        0.2282198532E-01   64.14%  45.817         0.29052E-04        49.559    %
 lbfgs> steps:   3147    -169.7478239        0.2536846110E-01   64.12%  45.921         0.16473E-03        49.624    %
 lbfgs> steps:   3148    -169.7478805        0.3152281892E-01   64.14%  45.932         0.35050E-04        49.638    %
 lbfgs> steps:   3149    -169.7478892        0.2368572896E-01   64.16%  45.899         0.42622E-04        49.628    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3150    -169.7479425        0.2544833023E-01   64.22%  45.909         0.66062E-04        49.655    %
 lbfgs> steps:   3151    -169.7480088        0.1853132530E-01   64.22%  45.922         0.27051E-04        49.666    %
 lbfgs> steps:   3152    -169.7481255        0.2389213577E-01   64.24%  45.974         0.65001E-04        49.699    %
 lbfgs> steps:   3153    -169.7481790        0.2155567894E-01   64.25%  45.993         0.40359E-04        49.706    %
 lbfgs> steps:   3154    -169.7482783        0.3450818297E-01   64.28%  46.097         0.14988E-03        49.708    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3155    -169.7482504        0.2480179928E-01   64.28%  46.032         0.63841E-04        49.696    %
 lbfgs> steps:   3156    -169.7482026        0.1932518256E-01   64.27%  45.979         0.65115E-04        49.686    %
 lbfgs> steps:   3157    -169.7482091        0.1447421397E-01   64.28%  45.980         0.15007E-04        49.688    %
 lbfgs> steps:   3158    -169.7482368        0.1672609501E-01   64.29%  46.004         0.20856E-04        49.699    %
 lbfgs> steps:   3159    -169.7482623        0.1917219564E-01   64.33%  46.044         0.35400E-04        49.718    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3160    -169.7483585        0.2775700550E-01   64.46%  46.217         0.11402E-03        49.786    %
 lbfgs> steps:   3161    -169.7483836        0.2696990818E-01   64.49%  46.241         0.35114E-04        49.801    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3162    -169.7483631        0.2062089590E-01   64.45%  46.162         0.54012E-04        49.781    %
 lbfgs> steps:   3163    -169.7483562        0.2005841388E-01   64.43%  46.129         0.38119E-04        49.784    %
 lbfgs> steps:   3164    -169.7483751        0.1283383475E-01   64.45%  46.145         0.13909E-04        49.792    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3165    -169.7483467        0.4778947290E-01   64.58%  46.322         0.11751E-03        49.876    %
 lbfgs> steps:   3166    -169.7483978        0.2302208700E-01   64.49%  46.194         0.85362E-04        49.825    %
 lbfgs> steps:   3167    -169.7483367        0.2412564116E-01   64.43%  46.131         0.47006E-04        49.796    %
 lbfgs> steps:   3168    -169.7483679        0.1346874267E-01   64.45%  46.148         0.15292E-04        49.803    %
 lbfgs> steps:   3169    -169.7482378        0.6045911576E-01   64.59%  46.334         0.12403E-03        49.887    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.4263256415E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3170    -169.7483913        0.1987141442E-01   64.48%  46.192         0.95085E-04        49.823    %
 lbfgs> steps:   3171    -169.7483606        0.1935570514E-01   64.46%  46.170         0.25593E-04        49.808    %
 lbfgs> steps:   3172    -169.7483784        0.1226649038E-01   64.47%  46.184         0.11509E-04        49.815    %
 lbfgs> steps:   3173    -169.7483813        0.3691388142E-01   64.56%  46.297         0.75117E-04        49.873    %
 lbfgs> steps:   3174    -169.7483986        0.1849836023E-01   64.51%  46.232         0.45880E-04        49.840    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3175    -169.7483545        0.2100459586E-01   64.49%  46.221         0.32801E-04        49.833    %
 lbfgs> steps:   3176    -169.7483704        0.1403164003E-01   64.50%  46.233         0.10614E-04        49.840    %
 lbfgs> steps:   3177    -169.7483370        0.4181296591E-01   64.59%  46.353         0.85520E-04        49.910    %
 lbfgs> steps:   3178    -169.7483694        0.1970757705E-01   64.53%  46.284         0.50214E-04        49.870    %
 lbfgs> steps:   3179    -169.7483091        0.1865968637E-01   64.51%  46.277         0.42064E-04        49.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3180    -169.7483281        0.1203449527E-01   64.52%  46.291         0.14081E-04        49.873    %
 lbfgs> steps:   3181    -169.7483232        0.3236551990E-01   64.60%  46.389         0.74386E-04        49.936    %
 lbfgs> steps:   3182    -169.7483173        0.2001842994E-01   64.55%  46.343         0.32518E-04        49.905    %
 lbfgs> steps:   3183    -169.7482621        0.1750249304E-01   64.52%  46.324         0.30591E-04        49.890    %
 lbfgs> steps:   3184    -169.7482756        0.1204131936E-01   64.54%  46.338         0.14224E-04        49.900    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3185    -169.7481867        0.4784777348E-01   64.68%  46.513         0.15455E-03        50.019    %
 lbfgs> steps:   3186    -169.7482523        0.2287835655E-01   64.59%  46.406         0.77863E-04        49.946    %
 lbfgs> steps:   3187    -169.7481776        0.1817748710E-01   64.53%  46.354         0.38517E-04        49.907    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3188    -169.7481989        0.1210022156E-01   64.56%  46.379         0.22968E-04        49.924    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3189    -169.7481606        0.3849828377E-01   64.69%  46.540         0.14549E-03        50.032    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3190    -169.7481818        0.2122114753E-01   64.60%  46.444         0.72358E-04        49.962    %
 lbfgs> steps:   3191    -169.7481201        0.2227073211E-01   64.55%  46.393         0.35291E-04        49.916    %
 lbfgs> steps:   3192    -169.7481481        0.1265143800E-01   64.57%  46.417         0.22165E-04        49.935    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.3979039320E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3193    -169.7480427        0.5302439314E-01   64.76%  46.620         0.16577E-03        50.077    %
 lbfgs> steps:   3194    -169.7481514        0.2060948395E-01   64.62%  46.470         0.11280E-03        49.971    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3195    -169.7481064        0.1542796347E-01   64.58%  46.419         0.32643E-04        49.930    %
 lbfgs> steps:   3196    -169.7481180        0.1138393102E-01   64.60%  46.441         0.19352E-04        49.946    %
 lbfgs> steps:   3197    -169.7480845        0.3917921685E-01   64.78%  46.644         0.17243E-03        50.085    %
 lbfgs> steps:   3198    -169.7481040        0.2174367404E-01   64.67%  46.514         0.94745E-04        49.995    %
 lbfgs> steps:   3199    -169.7479834        0.2577772207E-01   64.59%  46.421         0.64179E-04        49.917    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3200    -169.7480282        0.1358299149E-01   64.61%  46.444         0.20389E-04        49.935    %
 rwg> NEB coordinates were saved to xyz file "neb.3200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3200"
tangent vector problem for image      493 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3201    -169.7479135        0.6577874181E-01   64.82%  46.681         0.17208E-03        57.838    %
 lbfgs> steps:   3202    -169.7480353        0.3045628019E-01   64.64%  46.494         0.12855E-03        57.688    %
 lbfgs> steps:   3203    -169.7479536        0.3691246497E-01   64.51%  46.439         0.60707E-04        57.254    %
 lbfgs> steps:   3204    -169.7478452        0.4126778475E-01   64.34%  46.391         0.62385E-04        56.623    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3205    -169.7477561        0.4374961862E-01   64.21%  46.348         0.50683E-04        56.135    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3206    -169.7476766        0.4527562683E-01   64.06%  46.308         0.54594E-04        55.584    %
 lbfgs> steps:   3207    -169.7468995        0.6671224909E-01   64.08%  45.975         0.58653E-03        53.519    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3208    -169.7470453        0.5120978861E-01   64.10%  45.963         0.24073E-04        53.530    %
 lbfgs> steps:   3209    -169.7472687        0.4312196189E-01   63.95%  45.999         0.12207E-03        52.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3210    -169.7473254        0.3278737133E-01   63.94%  45.977         0.24511E-04        52.633    %
 lbfgs> steps:   3211    -169.7473400        0.5490017569E-01   63.72%  45.977         0.14848E-03        52.371    %
 lbfgs> steps:   3212    -169.7474649        0.3526643941E-01   63.72%  45.938         0.41862E-04        52.215    %
 lbfgs> steps:   3213    -169.7474716        0.3354308933E-01   63.66%  45.873         0.96375E-04        52.010    %
 lbfgs> steps:   3214    -169.7475153        0.2672421481E-01   63.60%  45.851         0.51424E-04        51.968    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3215    -169.7475452        0.3513988628E-01   63.53%  45.825         0.12896E-03        51.852    %
 lbfgs> steps:   3216    -169.7475973        0.2435865798E-01   63.52%  45.807         0.38572E-04        51.732    %
 lbfgs> steps:   3217    -169.7476166        0.3640326054E-01   63.60%  45.807         0.61701E-04        51.473    %
 lbfgs> steps:   3218    -169.7476896        0.2890032542E-01   63.61%  45.798         0.50005E-04        51.338    %
 lbfgs> steps:   3219    -169.7478336        0.3430023675E-01   63.67%  45.792         0.17910E-03        51.015    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3220    -169.7479136        0.2539129672E-01   63.69%  45.790         0.46853E-04        51.045    %
 lbfgs> steps:   3221    -169.7479355        0.3158171856E-01   63.72%  45.801         0.66061E-04        51.156    %
 lbfgs> steps:   3222    -169.7479811        0.2627073457E-01   63.72%  45.807         0.37735E-04        51.203    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3223    -169.7479792        0.3367668778E-01   63.72%  45.870         0.14737E-03        51.231    %
 lbfgs> steps:   3224    -169.7480255        0.2277150732E-01   63.70%  45.842         0.48844E-04        51.126    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3225    -169.7480405        0.2081866221E-01   63.69%  45.834         0.47932E-04        51.079    %
 lbfgs> steps:   3226    -169.7480574        0.1673058007E-01   63.69%  45.846         0.20359E-04        51.089    %
 lbfgs> steps:   3227    -169.7480854        0.2045904078E-01   63.69%  45.899         0.55402E-04        51.242    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3228    -169.7481032        0.1619468396E-01   63.71%  45.910         0.98425E-05        51.231    %
 lbfgs> steps:   3229    -169.7481420        0.3579376384E-01   63.80%  46.047         0.78358E-04        51.288    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3230    -169.7481686        0.2475218339E-01   63.79%  46.006         0.31595E-04        51.189    %
 lbfgs> steps:   3231    -169.7481739        0.1875531223E-01   63.80%  45.995         0.33126E-04        51.147    %
 lbfgs> steps:   3232    -169.7482052        0.1499539856E-01   63.82%  46.032         0.23016E-04        51.168    %
 lbfgs> steps:   3233    -169.7482781        0.3022823355E-01   63.94%  46.202         0.10200E-03        51.276    %
 lbfgs> steps:   3234    -169.7482775        0.2245131861E-01   63.91%  46.152         0.28539E-04        51.229    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3235    -169.7482593        0.2128140776E-01   63.88%  46.116         0.58809E-04        51.157    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3236    -169.7482931        0.2012661078E-01   63.90%  46.154         0.37109E-04        51.149    %
 lbfgs> steps:   3237    -169.7483889        0.2050707247E-01   63.97%  46.279         0.96609E-04        51.142    %
 lbfgs> steps:   3238    -169.7486200        0.3522263954E-01   64.29%  46.720         0.35099E-03        51.198    %
 lbfgs> steps:   3239    -169.7485922        0.4361800457E-01   64.25%  46.660         0.57312E-04        51.090    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3240    -169.7485111        0.3225026014E-01   64.06%  46.419         0.16850E-03        50.985    %
 lbfgs> steps:   3241    -169.7484535        0.3380115403E-01   63.99%  46.332         0.66854E-04        50.936    %
 lbfgs> steps:   3242    -169.7485600        0.1857566427E-01   64.04%  46.402         0.65418E-04        50.943    %
 lbfgs> steps:   3243    -169.7486424        0.2320063099E-01   64.13%  46.525         0.10235E-03        50.977    %
 lbfgs> steps:   3244    -169.7486665        0.1866130956E-01   64.14%  46.541         0.25442E-04        50.971    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3245    -169.7487280        0.2531558450E-01   64.21%  46.628         0.11317E-03        50.958    %
 lbfgs> steps:   3246    -169.7487240        0.2212182044E-01   64.18%  46.601         0.23005E-04        50.936    %
 lbfgs> steps:   3247    -169.7487325        0.1889400663E-01   64.17%  46.594         0.34659E-04        50.900    %
 lbfgs> steps:   3248    -169.7487755        0.2215026869E-01   64.17%  46.645         0.16015E-03        50.811    %
 lbfgs> steps:   3249    -169.7488071        0.2591310425E-01   64.16%  46.694         0.12640E-03        50.747    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3250    -169.7488229        0.1790526358E-01   64.17%  46.671         0.50249E-04        50.760    %
 lbfgs> steps:   3251    -169.7488562        0.2295918374E-01   64.20%  46.687         0.30449E-04        50.753    %
 lbfgs> steps:   3252    -169.7488850        0.1893403062E-01   64.22%  46.693         0.27161E-04        50.752    %
 lbfgs> steps:   3253    -169.7489444        0.2322842263E-01   64.26%  46.755         0.82825E-04        50.743    %
 lbfgs> steps:   3254    -169.7489746        0.2075311821E-01   64.27%  46.761         0.31678E-04        50.727    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3255    -169.7489868        0.1899915013E-01   64.27%  46.756         0.30634E-04        50.715    %
 lbfgs> steps:   3256    -169.7490219        0.1650454415E-01   64.28%  46.775         0.45125E-04        50.698    %
 lbfgs> steps:   3257    -169.7491301        0.2415190740E-01   64.36%  46.883         0.16528E-03        50.660    %
 lbfgs> steps:   3258    -169.7491796        0.2180990998E-01   64.38%  46.909         0.53725E-04        50.645    %
 lbfgs> steps:   3259    -169.7491908        0.2165134474E-01   64.37%  46.907         0.36953E-04        50.623    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3260    -169.7492369        0.2187555332E-01   64.39%  46.943         0.81123E-04        50.603    %
 lbfgs> steps:   3261    -169.7492668        0.1892797021E-01   64.40%  46.962         0.57531E-04        50.581    %
 lbfgs> steps:   3262    -169.7492909        0.1888924494E-01   64.41%  46.983         0.48890E-04        50.569    %
 lbfgs> steps:   3263    -169.7493288        0.2321561923E-01   64.44%  47.042         0.10614E-03        50.546    %
 lbfgs> steps:   3264    -169.7493614        0.2563701792E-01   64.46%  47.077         0.69190E-04        50.536    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3265    -169.7493793        0.2205993603E-01   64.45%  47.060         0.33727E-04        50.539    %
 lbfgs> steps:   3266    -169.7493796        0.2252025008E-01   64.43%  47.048         0.57152E-04        50.544    %
 lbfgs> steps:   3267    -169.7493879        0.2021302979E-01   64.42%  47.045         0.22161E-04        50.536    %
 lbfgs> steps:   3268    -169.7493939        0.1746133470E-01   64.42%  47.041         0.11190E-04        50.533    %
 lbfgs> steps:   3269    -169.7493891        0.1815798554E-01   64.41%  47.045         0.39549E-04        50.534    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3270    -169.7493909        0.1663454864E-01   64.40%  47.046         0.17348E-04        50.533    %
 lbfgs> steps:   3271    -169.7493906        0.1448795861E-01   64.40%  47.050         0.17036E-04        50.538    %
 lbfgs> steps:   3272    -169.7493844        0.1548724686E-01   64.40%  47.073         0.35781E-04        50.559    %
 lbfgs> steps:   3273    -169.7493709        0.2039755938E-01   64.41%  47.114         0.46546E-04        50.582    %
 lbfgs> steps:   3274    -169.7493747        0.1694373496E-01   64.41%  47.125         0.16917E-04        50.587    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3275    -169.7493599        0.2273518137E-01   64.42%  47.179         0.58531E-04        50.609    %
 lbfgs> steps:   3276    -169.7493786        0.1962484884E-01   64.42%  47.151         0.27718E-04        50.600    %
 lbfgs> steps:   3277    -169.7493809        0.2272187339E-01   64.40%  47.107         0.54893E-04        50.571    %
 lbfgs> steps:   3278    -169.7493864        0.1602794604E-01   64.39%  47.091         0.16982E-04        50.559    %
 lbfgs> steps:   3279    -169.7493797        0.1840801790E-01   64.40%  47.108         0.20779E-04        50.573    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3280    -169.7493786        0.1459512406E-01   64.39%  47.108         0.83578E-05        50.574    %
 lbfgs> steps:   3281    -169.7493568        0.2057817574E-01   64.40%  47.128         0.33995E-04        50.597    %
 lbfgs> steps:   3282    -169.7493491        0.1653900356E-01   64.39%  47.126         0.14228E-04        50.597    %
 lbfgs> steps:   3283    -169.7493147        0.1826751980E-01   64.37%  47.133         0.38247E-04        50.606    %
 lbfgs> steps:   3284    -169.7492803        0.1672726331E-01   64.36%  47.148         0.38751E-04        50.622    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3285    -169.7490904        0.2136306729E-01   64.30%  47.247         0.17481E-03        50.708    %
 lbfgs> steps:   3286    -169.7491676        0.2204936898E-01   64.34%  47.205         0.61840E-04        50.692    %
 lbfgs> steps:   3287    -169.7493053        0.2572253237E-01   64.37%  47.119         0.19310E-03        50.584    %
 lbfgs> steps:   3288    -169.7492751        0.2605741536E-01   64.35%  47.104         0.44996E-04        50.589    %
 lbfgs> steps:   3289    -169.7492080        0.2011607495E-01   64.32%  47.134         0.97733E-04        50.634    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3290    -169.7491945        0.2244376664E-01   64.32%  47.132         0.18328E-04        50.627    %
 lbfgs> steps:   3291    -169.7492209        0.1210623645E-01   64.32%  47.120         0.19966E-04        50.613    %
 lbfgs> steps:   3292    -169.7492033        0.1703116716E-01   64.33%  47.134         0.20021E-04        50.624    %
 lbfgs> steps:   3293    -169.7491968        0.1125554297E-01   64.33%  47.138         0.74567E-05        50.624    %
 lbfgs> steps:   3294    -169.7491273        0.2221472611E-01   64.33%  47.177         0.49698E-04        50.646    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3295    -169.7491582        0.1457937061E-01   64.33%  47.164         0.20834E-04        50.633    %
 lbfgs> steps:   3296    -169.7491565        0.1810265715E-01   64.34%  47.167         0.15526E-04        50.620    %
 lbfgs> steps:   3297    -169.7491457        0.1417448295E-01   64.34%  47.173         0.95641E-05        50.619    %
 lbfgs> steps:   3298    -169.7490325        0.2461843774E-01   64.35%  47.223         0.64094E-04        50.623    %
 lbfgs> steps:   3299    -169.7490585        0.1631177372E-01   64.34%  47.211         0.23845E-04        50.598    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3300    -169.7490316        0.2328654299E-01   64.35%  47.218         0.47722E-04        50.548    %
 rwg> NEB coordinates were saved to xyz file "neb.3300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3300"
 lbfgs> steps:   3301    -169.7490228        0.4055150293E-01   64.34%  47.219         0.11829E-04        61.149    %
 lbfgs> steps:   3302    -169.7489845        0.4364879820E-01   64.33%  47.215         0.22276E-04        61.113    %
 lbfgs> steps:   3303    -169.7489829        0.4104634604E-01   64.31%  47.207         0.13158E-04        61.084    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3304    -169.7489616        0.4129086179E-01   64.26%  47.173         0.25046E-04        60.969    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3305    -169.7487735        0.4724832746E-01   64.03%  47.035         0.78740E-04        60.471    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3306    -169.7484842        0.5557593596E-01   63.74%  46.873         0.93191E-04        59.868    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3307    -169.7483659        0.5662810908E-01   63.62%  46.804         0.43356E-04        59.565    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3308    -169.7481488        0.5816352303E-01   63.39%  46.686         0.77265E-04        59.011    %
 lbfgs> steps:   3309    -169.7479635        0.5505131448E-01   63.15%  46.570         0.87671E-04        58.399    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3310    -169.7478369        0.5125212225E-01   63.01%  46.490         0.62626E-04        57.964    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.3979039320E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3311    -169.7476909        0.5020115813E-01   62.86%  46.411         0.77354E-04        57.422    %
 lbfgs> steps:   3312    -169.7475788        0.4520121202E-01   62.72%  46.338         0.75299E-04        56.890    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3313    -169.7474959        0.4028166322E-01   62.65%  46.284         0.72326E-04        56.383    %
 lbfgs> steps:   3314    -169.7474107        0.3666141205E-01   62.62%  46.236         0.71445E-04        55.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3315    -169.7473316        0.3479969577E-01   62.61%  46.198         0.70464E-04        55.461    %
 lbfgs> steps:   3316    -169.7465881        0.4135482212E-01   63.20%  45.955         0.61795E-03        52.560    %
 lbfgs> steps:   3317    -169.7465958        0.3252412307E-01   63.27%  45.936         0.40259E-04        52.438    %
 lbfgs> steps:   3318    -169.7465211        0.3784511472E-01   63.46%  45.904         0.12035E-03        52.042    %
 lbfgs> steps:   3319    -169.7464876        0.3809730317E-01   63.60%  45.880         0.93980E-04        51.723    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3320    -169.7462516        0.5307886734E-01   64.09%  45.869         0.44684E-03        50.187    %
 lbfgs> steps:   3321    -169.7460162        0.8488060116E-01   63.84%  45.962         0.22967E-03        49.843    %
 lbfgs> steps:   3322    -169.7465864        0.3460670755E-01   63.62%  45.916         0.15518E-03        50.175    %
 lbfgs> steps:   3323    -169.7467990        0.2548309598E-01   63.42%  45.937         0.13035E-03        50.624    %
 lbfgs> steps:   3324    -169.7469970        0.2784475066E-01   63.23%  46.008         0.14463E-03        51.180    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3325    -169.7471750        0.2843105867E-01   63.12%  46.086         0.11302E-03        51.583    %
 lbfgs> steps:   3326    -169.7472323        0.2591234940E-01   63.16%  46.109         0.45062E-04        51.511    %
 lbfgs> steps:   3327    -169.7472927        0.4162106041E-01   63.28%  46.217         0.15379E-03        51.279    %
 lbfgs> steps:   3328    -169.7473187        0.3180972458E-01   63.46%  46.211         0.10969E-03        50.740    %
 lbfgs> steps:   3329    -169.7472843        0.2811650750E-01   63.75%  46.179         0.14703E-03        50.081    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3330    -169.7472587        0.3044822459E-01   63.96%  46.151         0.11393E-03        49.749    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3331    -169.7472830        0.2174419299E-01   63.97%  46.118         0.34341E-04        49.737    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.3126388037E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3332    -169.7472757        0.2533327234E-01   63.90%  46.098         0.78901E-04        49.879    %
 lbfgs> steps:   3333    -169.7472922        0.1857416406E-01   63.88%  46.096         0.20744E-04        49.908    %
 lbfgs> steps:   3334    -169.7472945        0.2181732838E-01   63.89%  46.111         0.23064E-04        49.920    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3335    -169.7472952        0.2041139996E-01   63.87%  46.123         0.23012E-04        49.958    %
 lbfgs> steps:   3336    -169.7472566        0.2214668782E-01   63.81%  46.215         0.10346E-03        50.179    %
 lbfgs> steps:   3337    -169.7472362        0.2850256667E-01   63.83%  46.254         0.39317E-04        50.238    %
 lbfgs> steps:   3338    -169.7472711        0.2048139418E-01   63.86%  46.232         0.26714E-04        50.166    %
 lbfgs> steps:   3339    -169.7472477        0.2552015477E-01   63.95%  46.261         0.52606E-04        50.123    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3340    -169.7472506        0.1802143412E-01   63.94%  46.277         0.25801E-04        50.166    %
 lbfgs> steps:   3341    -169.7471481        0.2827583292E-01   63.93%  46.370         0.97455E-04        50.335    %
 lbfgs> steps:   3342    -169.7471311        0.2366266514E-01   63.96%  46.397         0.35309E-04        50.350    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2842170943E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      499 WMINUS and WPLUS=    0.2842170943E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3343    -169.7467847        0.3428092612E-01   64.14%  46.636         0.24422E-03        50.523    %
 lbfgs> steps:   3344    -169.7469531        0.2447926535E-01   64.10%  46.526         0.88010E-04        50.403    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3345    -169.7470500        0.2346844751E-01   64.09%  46.433         0.84161E-04        50.289    %
 lbfgs> steps:   3346    -169.7470103        0.1770060843E-01   64.13%  46.468         0.45852E-04        50.301    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3347    -169.7468152        0.2644560230E-01   64.29%  46.602         0.14700E-03        50.342    %
 lbfgs> steps:   3348    -169.7467774        0.2764484272E-01   64.34%  46.601         0.54574E-04        50.275    %
 lbfgs> steps:   3349    -169.7466060        0.3739215671E-01   64.16%  46.474         0.25082E-03        49.762    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3350    -169.7468110        0.3905600044E-01   64.21%  46.423         0.90598E-04        49.869    %
 lbfgs> steps:   3351    -169.7469751        0.2208521323E-01   64.26%  46.441         0.10331E-03        50.057    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.2273736754E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3352    -169.7469512        0.3078121204E-01   64.30%  46.505         0.60988E-04        50.152    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1989519660E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3353    -169.7469868        0.1488657844E-01   64.28%  46.460         0.46972E-04        50.058    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3354    -169.7469811        0.2011960317E-01   64.31%  46.484         0.17270E-04        50.069    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3355    -169.7469782        0.1490707622E-01   64.32%  46.496         0.10147E-04        50.066    %
 lbfgs> steps:   3356    -169.7467715        0.4348627743E-01   64.50%  46.661         0.93917E-04        50.114    %
 lbfgs> steps:   3357    -169.7469178        0.2002342881E-01   64.41%  46.567         0.50844E-04        50.060    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3358    -169.7468993        0.1967805007E-01   64.39%  46.552         0.21180E-04        50.033    %
 lbfgs> steps:   3359    -169.7468902        0.1238241157E-01   64.41%  46.569         0.12485E-04        50.035    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3360    -169.7462727        0.7017791462E-01   64.68%  46.841         0.16661E-03        50.090    %
 lbfgs> steps:   3361    -169.7467797        0.2341441439E-01   64.49%  46.639         0.11442E-03        50.028    %
 lbfgs> steps:   3362    -169.7467824        0.1805708454E-01   64.42%  46.572         0.32387E-04        49.987    %
 lbfgs> steps:   3363    -169.7467695        0.1166736830E-01   64.45%  46.601         0.17356E-04        49.996    %
 lbfgs> steps:   3364    -169.7465848        0.3545314656E-01   64.58%  46.738         0.80011E-04        50.031    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3365    -169.7466860        0.1943312987E-01   64.50%  46.654         0.44110E-04        49.995    %
 lbfgs> steps:   3366    -169.7466665        0.1809834803E-01   64.45%  46.608         0.24033E-04        49.961    %
 lbfgs> steps:   3367    -169.7466600        0.1170113629E-01   64.48%  46.633         0.14288E-04        49.970    %
 lbfgs> steps:   3368    -169.7464002        0.4404054841E-01   64.67%  46.822         0.10468E-03        50.030    %
 lbfgs> steps:   3369    -169.7465712        0.2008736909E-01   64.55%  46.693         0.65330E-04        49.976    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3370    -169.7465422        0.1581338976E-01   64.49%  46.630         0.31039E-04        49.929    %
 lbfgs> steps:   3371    -169.7465265        0.1111371576E-01   64.52%  46.658         0.16401E-04        49.938    %
 lbfgs> steps:   3372    -169.7462875        0.3462471055E-01   64.71%  46.843         0.10731E-03        49.984    %
 lbfgs> steps:   3373    -169.7463814        0.2036716306E-01   64.60%  46.733         0.52952E-04        49.934    %
 lbfgs> steps:   3374    -169.7463090        0.2069023235E-01   64.54%  46.662         0.35962E-04        49.871    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3375    -169.7463093        0.1151739387E-01   64.57%  46.687         0.15433E-04        49.882    %
 lbfgs> steps:   3376    -169.7460446        0.4512319067E-01   64.78%  46.894         0.11038E-03        49.963    %
 lbfgs> steps:   3377    -169.7462096        0.1911862358E-01   64.64%  46.750         0.69072E-04        49.892    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3378    -169.7461572        0.1718251540E-01   64.60%  46.710         0.22501E-04        49.856    %
 lbfgs> steps:   3379    -169.7461520        0.1123930634E-01   64.62%  46.729         0.11042E-04        49.864    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3380    -169.7461166        0.1840125618E-01   64.67%  46.771         0.23371E-04        49.880    %
 lbfgs> steps:   3381    -169.7460822        0.1446505418E-01   64.66%  46.760         0.10611E-04        49.866    %
 lbfgs> steps:   3382    -169.7458421        0.1587235769E-01   64.67%  46.750         0.64409E-04        49.810    %
 lbfgs> steps:   3383    -169.7455634        0.2137810049E-01   64.69%  46.763         0.74305E-04        49.762    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3384    -169.7451866        0.2342484740E-01   64.68%  46.738         0.91087E-04        49.682    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3385    -169.7449977        0.1705458338E-01   64.68%  46.723         0.48737E-04        49.639    %
 lbfgs> steps:   3386    -169.7445944        0.2349100342E-01   64.70%  46.722         0.99392E-04        49.580    %
 lbfgs> steps:   3387    -169.7445569        0.1850190948E-01   64.70%  46.713         0.13309E-04        49.570    %
 lbfgs> steps:   3388    -169.7442334        0.2717675777E-01   64.72%  46.693         0.83818E-04        49.533    %
 lbfgs> steps:   3389    -169.7439531        0.2343221491E-01   64.74%  46.688         0.71970E-04        49.495    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3390    -169.7434515        0.2156883944E-01   64.79%  46.674         0.12391E-03        49.433    %
 lbfgs> steps:   3391    -169.7432816        0.1762361171E-01   64.81%  46.669         0.47050E-04        49.416    %
 lbfgs> steps:   3392    -169.7428091        0.2289839591E-01   64.88%  46.681         0.12735E-03        49.384    %
 lbfgs> steps:   3393    -169.7427561        0.2321144864E-01   64.89%  46.690         0.48398E-04        49.385    %
 lbfgs> steps:   3394    -169.7430719        0.2370210179E-01   64.86%  46.713         0.12259E-03        49.417    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3395    -169.7437316        0.2719389684E-01   64.80%  46.736         0.17021E-03        49.491    %
 lbfgs> steps:   3396    -169.7440397        0.1997556411E-01   64.78%  46.723         0.84644E-04        49.520    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3397    -169.7439478        0.3101211544E-01   64.79%  46.720         0.15867E-03        49.513    %
 lbfgs> steps:   3398    -169.7438957        0.1617836481E-01   64.80%  46.703         0.82294E-04        49.497    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.2273736754E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3399    -169.7435059        0.2306656331E-01   64.83%  46.717         0.13404E-03        49.465    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3400    -169.7436929        0.1517623817E-01   64.83%  46.709         0.65800E-04        49.482    %
 rwg> NEB coordinates were saved to xyz file "neb.3400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3400"
 lbfgs> steps:   3401    -169.7437120        0.4420494093E-01   64.85%  46.726         0.21448E-04        60.769    %
 lbfgs> steps:   3402    -169.7437175        0.4301765922E-01   64.84%  46.727         0.55096E-05        60.724    %
 lbfgs> steps:   3403    -169.7431594        0.9158429124E-01   64.39%  47.008         0.38142E-03        58.000    %
 lbfgs> steps:   3404    -169.7431760        0.6627879221E-01   64.14%  47.078         0.17416E-03        56.847    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3405    -169.7432894        0.5528487847E-01   63.95%  46.940         0.12169E-03        56.238    %
 lbfgs> steps:   3406    -169.7431593        0.5458263672E-01   63.73%  46.798         0.22057E-03        54.999    %
 lbfgs> steps:   3407    -169.7429895        0.4724532441E-01   63.68%  46.620         0.26997E-03        53.928    %
 lbfgs> steps:   3408    -169.7430560        0.4061041128E-01   63.68%  46.515         0.13612E-03        53.508    %
 lbfgs> steps:   3409    -169.7431602        0.3582475534E-01   63.60%  46.460         0.53891E-04        53.304    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3410    -169.7431813        0.3919420613E-01   63.45%  46.285         0.22267E-03        52.672    %
 lbfgs> steps:   3411    -169.7432299        0.4030306043E-01   63.39%  46.206         0.10193E-03        52.441    %
 lbfgs> steps:   3412    -169.7433270        0.3248405039E-01   63.36%  46.175         0.36890E-04        52.381    %
 lbfgs> steps:   3413    -169.7433443        0.3970780806E-01   63.24%  46.131         0.14199E-03        52.239    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.3410605132E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3414    -169.7434831        0.2833315820E-01   63.20%  46.072         0.84181E-04        52.096    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3415    -169.7435583        0.2336427264E-01   63.19%  46.045         0.54863E-04        52.022    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1136868377E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3416    -169.7436326        0.2138345307E-01   63.19%  46.036         0.57066E-04        51.962    %
 lbfgs> steps:   3417    -169.7437832        0.2805576631E-01   63.18%  46.068         0.13427E-03        51.919    %
 lbfgs> steps:   3418    -169.7439303        0.3489426338E-01   63.16%  46.133         0.11813E-03        51.954    %
 lbfgs> steps:   3419    -169.7440576        0.2737766050E-01   63.16%  46.153         0.44501E-04        51.976    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3420    -169.7442216        0.4466275907E-01   63.12%  46.297         0.19377E-03        52.096    %
 lbfgs> steps:   3421    -169.7443035        0.3075931638E-01   63.14%  46.244         0.68351E-04        52.089    %
 lbfgs> steps:   3422    -169.7442738        0.2508831901E-01   63.17%  46.168         0.99057E-04        52.069    %
 lbfgs> steps:   3423    -169.7442769        0.2057610713E-01   63.18%  46.155         0.28297E-04        52.065    %
 lbfgs> steps:   3424    -169.7443154        0.1808979158E-01   63.19%  46.175         0.19267E-04        52.076    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3425    -169.7443645        0.2211907087E-01   63.22%  46.219         0.33639E-04        52.105    %
 lbfgs> steps:   3426    -169.7443855        0.2032419938E-01   63.24%  46.239         0.22772E-04        52.119    %
 lbfgs> steps:   3427    -169.7444514        0.2946562942E-01   63.38%  46.483         0.17889E-03        52.221    %
 lbfgs> steps:   3428    -169.7444534        0.3052736093E-01   63.37%  46.409         0.53120E-04        52.192    %
 lbfgs> steps:   3429    -169.7444646        0.1985578136E-01   63.34%  46.327         0.56762E-04        52.165    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3430    -169.7444898        0.2362592961E-01   63.38%  46.353         0.27633E-04        52.183    %
 lbfgs> steps:   3431    -169.7445107        0.1647326647E-01   63.39%  46.363         0.15159E-04        52.187    %
 lbfgs> steps:   3432    -169.7442789        0.7002493310E-01   63.58%  46.624         0.19735E-03        52.264    %
 lbfgs> steps:   3433    -169.7445498        0.2614098381E-01   63.48%  46.438         0.12697E-03        52.217    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1421085472E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3434    -169.7445261        0.1967114706E-01   63.43%  46.376         0.47893E-04        52.187    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3435    -169.7445476        0.1363098346E-01   63.45%  46.398         0.18350E-04        52.194    %
tangent vector problem for image       16 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3436    -169.7445651        0.3241713576E-01   63.55%  46.517         0.86155E-04        52.230    %
 lbfgs> steps:   3437    -169.7445721        0.2088247781E-01   63.51%  46.455         0.45172E-04        52.203    %
 lbfgs> steps:   3438    -169.7445423        0.1853960861E-01   63.48%  46.426         0.40315E-04        52.164    %
 lbfgs> steps:   3439    -169.7445563        0.1379030514E-01   63.50%  46.443         0.16769E-04        52.163    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3440    -169.7445531        0.3573302805E-01   63.63%  46.589         0.11767E-03        52.168    %
 lbfgs> steps:   3441    -169.7445615        0.2363535951E-01   63.57%  46.538         0.39442E-04        52.134    %
 lbfgs> steps:   3442    -169.7445166        0.2125344999E-01   63.52%  46.508         0.54741E-04        52.081    %
 lbfgs> steps:   3443    -169.7445431        0.1504857885E-01   63.55%  46.537         0.26588E-04        52.082    %
 lbfgs> steps:   3444    -169.7444647        0.5656309177E-01   63.80%  46.818         0.23305E-03        52.093    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3445    -169.7445754        0.2777158039E-01   63.66%  46.661         0.11117E-03        52.063    %
 lbfgs> steps:   3446    -169.7445478        0.2000382076E-01   63.58%  46.572         0.58234E-04        52.033    %
 lbfgs> steps:   3447    -169.7445794        0.1513820582E-01   63.62%  46.613         0.35259E-04        52.035    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3448    -169.7444683        0.6917002704E-01   64.02%  47.056         0.36033E-03        52.092    %
 lbfgs> steps:   3449    -169.7446483        0.2895335096E-01   63.76%  46.750         0.23301E-03        52.027    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3450    -169.7445665        0.2361118425E-01   63.61%  46.595         0.11121E-03        51.975    %
 lbfgs> steps:   3451    -169.7446224        0.1471919762E-01   63.67%  46.653         0.51082E-04        51.982    %
 lbfgs> steps:   3452    -169.7446122        0.5947029725E-01   64.05%  47.055         0.32204E-03        52.060    %
 lbfgs> steps:   3453    -169.7447030        0.2490431978E-01   63.81%  46.794         0.19517E-03        51.989    %
 lbfgs> steps:   3454    -169.7446360        0.2406999286E-01   63.71%  46.691         0.73237E-04        51.949    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3455    -169.7446797        0.1352027266E-01   63.75%  46.729         0.32174E-04        51.956    %
 lbfgs> steps:   3456    -169.7447119        0.2379150438E-01   63.82%  46.798         0.56404E-04        51.972    %
 lbfgs> steps:   3457    -169.7447090        0.1706336846E-01   63.81%  46.778         0.15559E-04        51.958    %
 lbfgs> steps:   3458    -169.7447020        0.1690618172E-01   63.81%  46.779         0.42805E-04        51.929    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.3126388037E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3459    -169.7447056        0.2005921780E-01   63.84%  46.807         0.52450E-04        51.904    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3460    -169.7447025        0.2347881463E-01   63.87%  46.870         0.11998E-03        51.846    %
 lbfgs> steps:   3461    -169.7447417        0.1942338288E-01   63.93%  46.948         0.10896E-03        51.830    %
 lbfgs> steps:   3462    -169.7448006        0.2872904838E-01   64.05%  47.070         0.13650E-03        51.868    %
 lbfgs> steps:   3463    -169.7448410        0.2313767782E-01   64.06%  47.060         0.27185E-04        51.883    %
 lbfgs> steps:   3464    -169.7449088        0.4343010980E-01   64.13%  47.252         0.23457E-03        52.001    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3465    -169.7449471        0.2612226283E-01   64.05%  47.072         0.16399E-03        51.948    %
 lbfgs> steps:   3466    -169.7449303        0.2502614208E-01   64.04%  47.016         0.70271E-04        51.929    %
 lbfgs> steps:   3467    -169.7449463        0.1401263835E-01   64.05%  47.018         0.13318E-04        51.926    %
 lbfgs> steps:   3468    -169.7449319        0.3506176572E-01   64.12%  47.101         0.85319E-04        51.959    %
 lbfgs> steps:   3469    -169.7449595        0.1645018910E-01   64.08%  47.049         0.54110E-04        51.935    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3470    -169.7449603        0.1888080982E-01   64.09%  47.054         0.12429E-04        51.942    %
 lbfgs> steps:   3471    -169.7449694        0.1248566840E-01   64.09%  47.061         0.98342E-05        51.943    %
 lbfgs> steps:   3472    -169.7449811        0.2588207113E-01   64.15%  47.121         0.54837E-04        51.973    %
 lbfgs> steps:   3473    -169.7449871        0.1659156145E-01   64.13%  47.099         0.23340E-04        51.960    %
 lbfgs> steps:   3474    -169.7449827        0.1743976122E-01   64.13%  47.102         0.22603E-04        51.963    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3475    -169.7449925        0.1547304944E-01   64.15%  47.121         0.19714E-04        51.972    %
 lbfgs> steps:   3476    -169.7449691        0.5010163555E-01   64.62%  47.665         0.47633E-03        52.302    %
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3477    -169.7450314        0.2473830555E-01   64.33%  47.331         0.26001E-03        52.081    %
 lbfgs> steps:   3478    -169.7449265        0.3228352157E-01   64.11%  47.093         0.20920E-03        51.936    %
 lbfgs> steps:   3479    -169.7449457        0.2191421548E-01   64.08%  47.072         0.18600E-04        51.921    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3480    -169.7449566        0.3143030529E-01   64.18%  47.178         0.10255E-03        51.971    %
 lbfgs> steps:   3481    -169.7449573        0.1472128892E-01   64.09%  47.085         0.81247E-04        51.918    %
 lbfgs> steps:   3482    -169.7449615        0.2572469117E-01   64.15%  47.144         0.55370E-04        51.950    %
 lbfgs> steps:   3483    -169.7449816        0.1250768122E-01   64.15%  47.151         0.14858E-04        51.951    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3484    -169.7449301        0.4056293134E-01   64.27%  47.277         0.12191E-03        52.027    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3485    -169.7449900        0.1801709463E-01   64.20%  47.199         0.71512E-04        51.977    %
 lbfgs> steps:   3486    -169.7449778        0.2059279831E-01   64.19%  47.193         0.15204E-04        51.971    %
 lbfgs> steps:   3487    -169.7449886        0.1257282014E-01   64.20%  47.204         0.12372E-04        51.977    %
 lbfgs> steps:   3488    -169.7449476        0.3680317382E-01   64.29%  47.307         0.10031E-03        52.040    %
 lbfgs> steps:   3489    -169.7449904        0.1847659441E-01   64.23%  47.247         0.50567E-04        51.999    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3490    -169.7449632        0.2152809208E-01   64.21%  47.228         0.24171E-04        51.978    %
 lbfgs> steps:   3491    -169.7449721        0.1559388921E-01   64.22%  47.239         0.15083E-04        51.982    %
 lbfgs> steps:   3492    -169.7446957        0.6519242654E-01   64.37%  47.436         0.23167E-03        52.075    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3493    -169.7449397        0.2407720908E-01   64.25%  47.295         0.12812E-03        51.989    %
 lbfgs> steps:   3494    -169.7448945        0.2256697297E-01   64.17%  47.222         0.49156E-04        51.929    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3495    -169.7449104        0.1255987945E-01   64.19%  47.246         0.27784E-04        51.942    %
 lbfgs> steps:   3496    -169.7445632        0.7413240431E-01   64.39%  47.491         0.24328E-03        52.084    %
 lbfgs> steps:   3497    -169.7449027        0.2307423269E-01   64.23%  47.303         0.17533E-03        51.968    %
 lbfgs> steps:   3498    -169.7448697        0.2040570099E-01   64.16%  47.234         0.60389E-04        51.919    %
 lbfgs> steps:   3499    -169.7448869        0.1073687932E-01   64.18%  47.262         0.29386E-04        51.937    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3500    -169.7448161        0.4474504931E-01   64.32%  47.417         0.14585E-03        52.035    %
 rwg> NEB coordinates were saved to xyz file "neb.3500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3500"
 lbfgs> steps:   3501    -169.7448892        0.4475695737E-01   64.22%  47.306         0.10063E-03        62.985    %
 lbfgs> steps:   3502    -169.7447440        0.5636553896E-01   64.08%  47.162         0.14083E-03        62.686    %
 lbfgs> steps:   3503    -169.7447199        0.5617995748E-01   64.05%  47.140         0.15468E-04        62.584    %
 lbfgs> steps:   3504    -169.7446383        0.5398340908E-01   63.91%  47.063         0.52290E-04        62.172    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3505    -169.7445146        0.4978546264E-01   63.69%  46.948         0.79700E-04        61.549    %
 lbfgs> steps:   3506    -169.7443318        0.4599010456E-01   63.43%  46.822         0.10281E-03        60.642    %
 lbfgs> steps:   3507    -169.7441809        0.4275518860E-01   63.23%  46.725         0.85533E-04        59.909    %
 lbfgs> steps:   3508    -169.7439918        0.4421668523E-01   63.06%  46.635         0.10359E-03        59.096    %
 lbfgs> steps:   3509    -169.7438574        0.4112915406E-01   62.95%  46.560         0.84989E-04        58.422    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3510    -169.7437201        0.4238876823E-01   62.86%  46.508         0.98234E-04        57.684    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3511    -169.7435997        0.4029391695E-01   62.79%  46.448         0.89043E-04        57.049    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3512    -169.7434938        0.4136818349E-01   62.77%  46.415         0.98097E-04        56.445    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3513    -169.7428433        0.3297259067E-01   63.53%  46.122         0.69697E-03        53.351    %
 lbfgs> steps:   3514    -169.7428574        0.2557754185E-01   63.60%  46.113         0.39005E-04        53.215    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3515    -169.7428590        0.3246782147E-01   63.73%  46.135         0.70958E-04        52.976    %
 lbfgs> steps:   3516    -169.7428143        0.4099957051E-01   64.04%  46.171         0.18939E-03        52.376    %
 lbfgs> steps:   3517    -169.7423698        0.8543137142E-01   64.16%  46.303         0.32103E-03        51.833    %
 lbfgs> steps:   3518    -169.7428654        0.3262780826E-01   64.12%  46.270         0.61271E-04        51.882    %
 lbfgs> steps:   3519    -169.7429316        0.2457503055E-01   64.04%  46.270         0.43227E-04        51.959    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3520    -169.7429621        0.2744613643E-01   63.91%  46.285         0.60163E-04        52.067    %
 lbfgs> steps:   3521    -169.7430110        0.3133080696E-01   63.59%  46.357         0.15704E-03        52.370    %
 lbfgs> steps:   3522    -169.7428951        0.6362153570E-01   63.39%  46.433         0.15996E-03        52.615    %
 lbfgs> steps:   3523    -169.7431229        0.2669141421E-01   63.54%  46.374         0.80316E-04        52.406    %
 lbfgs> steps:   3524    -169.7431711        0.2144669926E-01   63.66%  46.360         0.47115E-04        52.289    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3525    -169.7432071        0.1893243237E-01   63.77%  46.353         0.51114E-04        52.198    %
 lbfgs> steps:   3526    -169.7432507        0.2558260290E-01   63.95%  46.395         0.11304E-03        52.141    %
 lbfgs> steps:   3527    -169.7432812        0.2051492911E-01   63.95%  46.403         0.23705E-04        52.142    %
 lbfgs> steps:   3528    -169.7432933        0.1787939037E-01   63.93%  46.407         0.21209E-04        52.154    %
 lbfgs> steps:   3529    -169.7433100        0.2118082476E-01   63.92%  46.473         0.77287E-04        52.215    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3530    -169.7433270        0.2389188728E-01   63.96%  46.513         0.40972E-04        52.219    %
 lbfgs> steps:   3531    -169.7433504        0.1965916510E-01   63.98%  46.529         0.23327E-04        52.200    %
 lbfgs> steps:   3532    -169.7428203        0.7572858085E-01   64.29%  47.134         0.46331E-03        51.986    %
 lbfgs> steps:   3533    -169.7434015        0.2561462423E-01   64.11%  46.673         0.30282E-03        52.119    %
 lbfgs> steps:   3534    -169.7433458        0.3609570185E-01   64.04%  46.575         0.92779E-04        52.163    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3535    -169.7434149        0.1537257778E-01   64.06%  46.588         0.26433E-04        52.144    %
 lbfgs> steps:   3536    -169.7433300        0.4263127536E-01   64.19%  46.761         0.14328E-03        52.088    %
 lbfgs> steps:   3537    -169.7434290        0.1908649360E-01   64.11%  46.643         0.92462E-04        52.127    %
 lbfgs> steps:   3538    -169.7434112        0.2531343778E-01   64.12%  46.629         0.31852E-04        52.144    %
 lbfgs> steps:   3539    -169.7434238        0.1796514527E-01   64.11%  46.624         0.79974E-05        52.140    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3540    -169.7433959        0.3112679065E-01   64.17%  46.666         0.47465E-04        52.119    %
 lbfgs> steps:   3541    -169.7434171        0.1849285734E-01   64.14%  46.636         0.30399E-04        52.125    %
 lbfgs> steps:   3542    -169.7433923        0.2112302143E-01   64.14%  46.632         0.34847E-04        52.123    %
 lbfgs> steps:   3543    -169.7433925        0.1544047441E-01   64.15%  46.635         0.12198E-04        52.111    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      496 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3544    -169.7432735        0.3567107394E-01   64.22%  46.699         0.10053E-03        52.024    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3545    -169.7433209        0.2118736458E-01   64.17%  46.668         0.30183E-04        52.031    %
 lbfgs> steps:   3546    -169.7433029        0.2051333069E-01   64.14%  46.649         0.28766E-04        52.029    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3547    -169.7433008        0.1387261052E-01   64.15%  46.659         0.18695E-04        52.011    %
 lbfgs> steps:   3548    -169.7432278        0.2917183562E-01   64.23%  46.724         0.82315E-04        51.943    %
 lbfgs> steps:   3549    -169.7432426        0.2102970720E-01   64.20%  46.700         0.22433E-04        51.943    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3550    -169.7431640        0.2378011970E-01   64.15%  46.675         0.62213E-04        51.903    %
 lbfgs> steps:   3551    -169.7431453        0.1884580842E-01   64.16%  46.685         0.30603E-04        51.869    %
 lbfgs> steps:   3552    -169.7430233        0.2724454628E-01   64.22%  46.745         0.11706E-03        51.750    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.3126388037E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      492 WMINUS and WPLUS=    0.3126388037E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3553    -169.7429927        0.1997669281E-01   64.18%  46.734         0.34540E-04        51.715    %
 lbfgs> steps:   3554    -169.7429685        0.2579993000E-01   64.19%  46.731         0.38593E-04        51.709    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3555    -169.7429848        0.2189844290E-01   64.21%  46.730         0.14289E-04        51.710    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.5968558980E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3556    -169.7425222        0.8023963288E-01   64.45%  46.926         0.32969E-03        51.622    %
 lbfgs> steps:   3557    -169.7430023        0.2634588809E-01   64.34%  46.764         0.16487E-03        51.669    %
 lbfgs> steps:   3558    -169.7430040        0.1960343600E-01   64.28%  46.710         0.45672E-04        51.667    %
 lbfgs> steps:   3559    -169.7430124        0.1354780619E-01   64.30%  46.724         0.25288E-04        51.661    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3560    -169.7429723        0.3117333807E-01   64.38%  46.808         0.11458E-03        51.622    %
 lbfgs> steps:   3561    -169.7430036        0.2189164989E-01   64.34%  46.749         0.52087E-04        51.634    %
 lbfgs> steps:   3562    -169.7429474        0.2747404309E-01   64.25%  46.665         0.79845E-04        51.646    %
 lbfgs> steps:   3563    -169.7429753        0.1616593201E-01   64.27%  46.674         0.24161E-04        51.634    %
 lbfgs> steps:   3564    -169.7429629        0.2494017778E-01   64.32%  46.724         0.66196E-04        51.612    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3565    -169.7429648        0.1652577945E-01   64.28%  46.686         0.36813E-04        51.618    %
 lbfgs> steps:   3566    -169.7429480        0.1948275410E-01   64.28%  46.679         0.31881E-04        51.634    %
 lbfgs> steps:   3567    -169.7429464        0.1582610425E-01   64.28%  46.681         0.12992E-04        51.634    %
 lbfgs> steps:   3568    -169.7428591        0.3021045935E-01   64.36%  46.747         0.10470E-03        51.638    %
 lbfgs> steps:   3569    -169.7428674        0.1997321182E-01   64.32%  46.724         0.37875E-04        51.639    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3570    -169.7428532        0.2564307323E-01   64.28%  46.690         0.46996E-04        51.645    %
 lbfgs> steps:   3571    -169.7428774        0.1704812649E-01   64.29%  46.693         0.13182E-04        51.643    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.4547473509E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3572    -169.7427316        0.4983250924E-01   64.42%  46.777         0.10171E-03        51.651    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3573    -169.7428790        0.1837445817E-01   64.33%  46.707         0.79565E-04        51.647    %
 lbfgs> steps:   3574    -169.7428692        0.1885974675E-01   64.30%  46.688         0.31285E-04        51.650    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3575    -169.7428775        0.1275849780E-01   64.31%  46.694         0.10058E-04        51.650    %
 lbfgs> steps:   3576    -169.7428442        0.3275658116E-01   64.41%  46.755         0.68995E-04        51.662    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1136868377E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1136868377E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3577    -169.7428735        0.1773441618E-01   64.35%  46.717         0.42630E-04        51.655    %
 lbfgs> steps:   3578    -169.7428459        0.1729065310E-01   64.32%  46.701         0.36740E-04        51.654    %
 lbfgs> steps:   3579    -169.7428520        0.1098237434E-01   64.34%  46.711         0.16063E-04        51.653    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3580    -169.7428350        0.2493541570E-01   64.42%  46.770         0.64635E-04        51.657    %
 lbfgs> steps:   3581    -169.7428344        0.1597704166E-01   64.39%  46.747         0.26196E-04        51.651    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3582    -169.7427952        0.1674574348E-01   64.37%  46.746         0.28944E-04        51.643    %
 lbfgs> steps:   3583    -169.7427985        0.1132005351E-01   64.39%  46.758         0.16746E-04        51.640    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3584    -169.7427624        0.2575786903E-01   64.49%  46.834         0.81792E-04        51.639    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3585    -169.7427710        0.1602905374E-01   64.45%  46.802         0.32914E-04        51.633    %
 lbfgs> steps:   3586    -169.7427361        0.1765208487E-01   64.44%  46.798         0.23279E-04        51.625    %
 lbfgs> steps:   3587    -169.7427404        0.1177760635E-01   64.46%  46.808         0.14981E-04        51.624    %
 lbfgs> steps:   3588    -169.7426842        0.2867372850E-01   64.55%  46.893         0.89302E-04        51.616    %
 lbfgs> steps:   3589    -169.7427053        0.1653242094E-01   64.50%  46.844         0.47982E-04        51.616    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3590    -169.7426610        0.1969858932E-01   64.48%  46.828         0.30790E-04        51.612    %
 lbfgs> steps:   3591    -169.7426680        0.1349277422E-01   64.49%  46.835         0.11974E-04        51.611    %
 lbfgs> steps:   3592    -169.7426079        0.3173335780E-01   64.57%  46.903         0.80556E-04        51.609    %
 lbfgs> steps:   3593    -169.7426315        0.1712897321E-01   64.52%  46.860         0.47771E-04        51.609    %
 lbfgs> steps:   3594    -169.7425718        0.2187596818E-01   64.50%  46.848         0.38867E-04        51.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3595    -169.7425830        0.1390583188E-01   64.50%  46.849         0.10830E-04        51.614    %
 lbfgs> steps:   3596    -169.7425575        0.2715833106E-01   64.55%  46.883         0.49885E-04        51.611    %
 lbfgs> steps:   3597    -169.7425572        0.1526751615E-01   64.52%  46.860         0.31499E-04        51.612    %
 lbfgs> steps:   3598    -169.7425121        0.1922699622E-01   64.50%  46.857         0.29233E-04        51.620    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.8526512829E-13    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3599    -169.7425199        0.1249856199E-01   64.50%  46.859         0.10422E-04        51.616    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3600    -169.7425006        0.2509337218E-01   64.54%  46.885         0.47033E-04        51.612    %
 rwg> NEB coordinates were saved to xyz file "neb.3600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3600"
tangent vector problem for image      483 WMINUS and WPLUS=    0.1989519660E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3601    -169.7424919        0.4244918452E-01   64.52%  46.871         0.27783E-04        61.478    %
 Search direction has positive projection onto gradient - reversing step
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3602    -169.7420542        0.7316265876E-01   64.32%  46.810         0.15138E-03        61.240    %
 lbfgs> steps:   3603    -169.7423202        0.5305089156E-01   64.36%  46.807         0.58371E-04        61.214    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3604    -169.7423390        0.4563876208E-01   64.20%  46.708         0.57941E-04        60.792    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3605    -169.7422020        0.4732245935E-01   63.92%  46.559         0.92946E-04        60.162    %
 lbfgs> steps:   3606    -169.7420282        0.4967093541E-01   63.61%  46.408         0.10020E-03        59.526    %
 lbfgs> steps:   3607    -169.7418953        0.5183921999E-01   63.31%  46.263         0.93321E-04        58.848    %
 lbfgs> steps:   3608    -169.7417533        0.5195194041E-01   62.97%  46.098         0.10781E-03        58.104    %
 lbfgs> steps:   3609    -169.7416639        0.4876683635E-01   62.65%  45.951         0.11146E-03        57.333    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3610    -169.7412104        0.4220019137E-01   61.59%  45.345         0.51618E-03        54.389    %
 lbfgs> steps:   3611    -169.7403172        0.1046411769       61.32%  44.965         0.52901E-03        53.114    %
 lbfgs> steps:   3612    -169.7411506        0.4344364952E-01   61.37%  45.020         0.93573E-04        53.053    %
 lbfgs> steps:   3613    -169.7414384        0.3763576441E-01   61.51%  45.150         0.14009E-03        53.111    %
 lbfgs> steps:   3614    -169.7417928        0.4014970559E-01   61.73%  45.311         0.14426E-03        53.057    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3615    -169.7421394        0.5011753233E-01   62.00%  45.442         0.28373E-03        52.450    %
 lbfgs> steps:   3616    -169.7425132        0.4329055830E-01   62.20%  45.526         0.26190E-03        51.864    %
 lbfgs> steps:   3617    -169.7426342        0.3105324142E-01   62.19%  45.413         0.60222E-04        51.707    %
 lbfgs> steps:   3618    -169.7428123        0.3190470284E-01   62.20%  45.303         0.88009E-04        51.605    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3619    -169.7429921        0.2867879884E-01   62.18%  45.196         0.11445E-03        51.505    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3620    -169.7431586        0.4191553183E-01   62.15%  45.168         0.13204E-03        51.408    %
 lbfgs> steps:   3621    -169.7433234        0.2489338410E-01   62.15%  45.197         0.34876E-04        51.397    %
 lbfgs> steps:   3622    -169.7434587        0.4019960913E-01   62.23%  45.327         0.95463E-04        51.413    %
 lbfgs> steps:   3623    -169.7436006        0.2703807188E-01   62.21%  45.320         0.47959E-04        51.363    %
 lbfgs> steps:   3624    -169.7438092        0.2927932662E-01   62.23%  45.374         0.97282E-04        51.317    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3625    -169.7439486        0.2867622133E-01   62.28%  45.441         0.58016E-04        51.350    %
 lbfgs> steps:   3626    -169.7443506        0.3009489554E-01   62.47%  45.712         0.20308E-03        51.682    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.4547473509E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3627    -169.7444077        0.3837805815E-01   62.56%  45.774         0.76198E-04        51.837    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3628    -169.7443250        0.2829482945E-01   62.54%  45.662         0.86614E-04        51.722    %
 lbfgs> steps:   3629    -169.7441559        0.3840957174E-01   62.55%  45.625         0.10800E-03        51.670    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3630    -169.7442575        0.1631228374E-01   62.55%  45.631         0.23658E-04        51.674    %
 lbfgs> steps:   3631    -169.7443646        0.2543662054E-01   62.62%  45.719         0.59520E-04        51.752    %
 lbfgs> steps:   3632    -169.7443758        0.1780253988E-01   62.63%  45.726         0.18224E-04        51.744    %
 lbfgs> steps:   3633    -169.7442312        0.6165862728E-01   62.78%  45.998         0.18205E-03        51.827    %
 lbfgs> steps:   3634    -169.7444299        0.2458759536E-01   62.71%  45.827         0.10357E-03        51.781    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3635    -169.7444276        0.2069477525E-01   62.68%  45.794         0.23603E-04        51.763    %
 lbfgs> steps:   3636    -169.7444496        0.1585231182E-01   62.70%  45.815         0.15743E-04        51.769    %
 lbfgs> steps:   3637    -169.7444787        0.2107031368E-01   62.74%  45.875         0.43700E-04        51.785    %
 lbfgs> steps:   3638    -169.7444906        0.2082433789E-01   62.75%  45.885         0.24965E-04        51.785    %
 lbfgs> steps:   3639    -169.7445152        0.2291662273E-01   62.78%  45.960         0.14391E-03        51.813    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3640    -169.7445109        0.3166514528E-01   62.79%  46.025         0.94287E-04        51.813    %
 lbfgs> steps:   3641    -169.7445483        0.2149349570E-01   62.79%  45.974         0.49635E-04        51.792    %
 lbfgs> steps:   3642    -169.7445794        0.2220205662E-01   62.83%  45.965         0.40944E-04        51.774    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3643    -169.7446122        0.1665424734E-01   62.85%  45.963         0.34595E-04        51.758    %
 lbfgs> steps:   3644    -169.7446528        0.2075300746E-01   62.91%  46.009         0.45521E-04        51.758    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3645    -169.7446881        0.1814488145E-01   62.95%  46.045         0.26069E-04        51.764    %
 lbfgs> steps:   3646    -169.7447879        0.2569297219E-01   63.10%  46.203         0.10486E-03        51.790    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3647    -169.7448054        0.2043894164E-01   63.10%  46.188         0.19717E-04        51.793    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3648    -169.7448679        0.2784620323E-01   63.21%  46.258         0.99711E-04        51.846    %
 lbfgs> steps:   3649    -169.7448882        0.2195120635E-01   63.21%  46.248         0.18614E-04        51.843    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3650    -169.7449341        0.2314219261E-01   63.29%  46.300         0.69138E-04        51.862    %
 lbfgs> steps:   3651    -169.7449948        0.2264461076E-01   63.39%  46.371         0.72415E-04        51.890    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1705302566E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3652    -169.7451519        0.2472649114E-01   63.69%  46.596         0.19845E-03        51.969    %
 lbfgs> steps:   3653    -169.7451934        0.2474011874E-01   63.70%  46.595         0.28776E-04        51.967    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3654    -169.7451938        0.2036756329E-01   63.64%  46.546         0.52119E-04        51.946    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3655    -169.7452627        0.2062187588E-01   63.69%  46.587         0.59442E-04        51.962    %
 lbfgs> steps:   3656    -169.7453335        0.2082230866E-01   63.79%  46.661         0.58744E-04        51.987    %
 lbfgs> steps:   3657    -169.7453718        0.1722921407E-01   63.84%  46.696         0.32707E-04        51.999    %
 lbfgs> steps:   3658    -169.7454684        0.2629921158E-01   64.02%  46.834         0.11773E-03        52.060    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3659    -169.7454443        0.2028161755E-01   63.95%  46.775         0.40935E-04        52.027    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3660    -169.7454524        0.1560620272E-01   63.95%  46.769         0.11724E-04        52.018    %
 lbfgs> steps:   3661    -169.7455014        0.2094738031E-01   64.01%  46.821         0.60928E-04        52.029    %
 lbfgs> steps:   3662    -169.7455146        0.1911064114E-01   64.02%  46.826         0.25941E-04        52.020    %
 lbfgs> steps:   3663    -169.7455402        0.1777477608E-01   64.04%  46.852         0.56179E-04        52.008    %
 lbfgs> steps:   3664    -169.7455850        0.1786855795E-01   64.08%  46.911         0.74907E-04        52.009    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3665    -169.7456683        0.2185799686E-01   64.18%  47.050         0.14671E-03        52.018    %
 lbfgs> steps:   3666    -169.7457119        0.2236849177E-01   64.22%  47.058         0.25341E-04        52.036    %
 lbfgs> steps:   3667    -169.7457031        0.2051034053E-01   64.19%  46.993         0.86106E-04        52.048    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.3410605132E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3668    -169.7456989        0.2785889459E-01   64.21%  46.989         0.53544E-04        52.055    %
 lbfgs> steps:   3669    -169.7457008        0.1649139188E-01   64.18%  46.963         0.23982E-04        52.045    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3670    -169.7457010        0.2498457082E-01   64.20%  46.988         0.49164E-04        52.040    %
 lbfgs> steps:   3671    -169.7457123        0.1461957117E-01   64.19%  46.974         0.27768E-04        52.041    %
 lbfgs> steps:   3672    -169.7457144        0.2109873431E-01   64.21%  46.990         0.20011E-04        52.050    %
 lbfgs> steps:   3673    -169.7457199        0.1417673070E-01   64.21%  46.988         0.88671E-05        52.046    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3674    -169.7457161        0.1928894918E-01   64.22%  47.004         0.30182E-04        52.046    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3675    -169.7457241        0.1323195338E-01   64.22%  47.005         0.13338E-04        52.049    %
 lbfgs> steps:   3676    -169.7457267        0.1742260077E-01   64.24%  47.030         0.29027E-04        52.063    %
 lbfgs> steps:   3677    -169.7457266        0.1781217501E-01   64.25%  47.053         0.26844E-04        52.070    %
 lbfgs> steps:   3678    -169.7456997        0.2040540521E-01   64.32%  47.190         0.13975E-03        52.119    %
 lbfgs> steps:   3679    -169.7456411        0.3563528098E-01   64.36%  47.254         0.84342E-04        52.150    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3680    -169.7457023        0.2498088230E-01   64.31%  47.157         0.83329E-04        52.111    %
 lbfgs> steps:   3681    -169.7456377        0.3673435874E-01   64.22%  47.048         0.11300E-03        52.052    %
 lbfgs> steps:   3682    -169.7456988        0.1688753788E-01   64.22%  47.052         0.24193E-04        52.050    %
 lbfgs> steps:   3683    -169.7455934        0.4339572687E-01   64.29%  47.161         0.11432E-03        52.100    %
 lbfgs> steps:   3684    -169.7456949        0.1675077009E-01   64.23%  47.079         0.73543E-04        52.058    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3685    -169.7456772        0.2303095729E-01   64.22%  47.069         0.20287E-04        52.051    %
 lbfgs> steps:   3686    -169.7456893        0.1234781124E-01   64.22%  47.070         0.92843E-05        52.051    %
 lbfgs> steps:   3687    -169.7456750        0.2540397701E-01   64.25%  47.103         0.33105E-04        52.069    %
 lbfgs> steps:   3688    -169.7456874        0.1191038116E-01   64.23%  47.081         0.21461E-04        52.057    %
 lbfgs> steps:   3689    -169.7456827        0.1491597599E-01   64.23%  47.082         0.94999E-05        52.058    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3690    -169.7456842        0.1090145002E-01   64.24%  47.086         0.46969E-05        52.060    %
 lbfgs> steps:   3691    -169.7456596        0.2590674443E-01   64.27%  47.135         0.40163E-04        52.087    %
 lbfgs> steps:   3692    -169.7456743        0.1407681468E-01   64.25%  47.110         0.24518E-04        52.073    %
 lbfgs> steps:   3693    -169.7456508        0.1897019428E-01   64.25%  47.107         0.27387E-04        52.074    %
 lbfgs> steps:   3694    -169.7456463        0.1614473391E-01   64.25%  47.114         0.93492E-05        52.078    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3695    -169.7453971        0.4160667497E-01   64.31%  47.257         0.15765E-03        52.172    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3696    -169.7455398        0.1837737230E-01   64.24%  47.151         0.79302E-04        52.098    %
tangent vector problem for image        4 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3697    -169.7455769        0.2513539033E-01   64.21%  47.094         0.67903E-04        52.057    %
 lbfgs> steps:   3698    -169.7455783        0.1753599858E-01   64.21%  47.095         0.10835E-04        52.057    %
 lbfgs> steps:   3699    -169.7455297        0.2550741928E-01   64.23%  47.130         0.38060E-04        52.074    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3700    -169.7455700        0.1390489622E-01   64.20%  47.089         0.38201E-04        52.047    %
 rwg> NEB coordinates were saved to xyz file "neb.3700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3700"
 lbfgs> steps:   3701    -169.7455478        0.4106212060E-01   64.21%  47.101         0.19772E-04        60.729    %
 lbfgs> steps:   3702    -169.7455450        0.3857913028E-01   64.21%  47.107         0.92336E-05        60.693    %
 lbfgs> steps:   3703    -169.7455072        0.3698609339E-01   64.20%  47.134         0.33597E-04        60.562    %
 lbfgs> steps:   3704    -169.7452545        0.4024403489E-01   64.13%  47.247         0.14735E-03        59.800    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.3126388037E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3705    -169.7451791        0.3941165194E-01   64.08%  47.260         0.39459E-04        59.553    %
 lbfgs> steps:   3706    -169.7450671        0.3955880818E-01   64.02%  47.284         0.53594E-04        59.223    %
 lbfgs> steps:   3707    -169.7449148        0.3981244330E-01   63.94%  47.308         0.70899E-04        58.772    %
 lbfgs> steps:   3708    -169.7447410        0.3780009623E-01   63.87%  47.319         0.85377E-04        58.252    %
 lbfgs> steps:   3709    -169.7446395        0.3562250665E-01   63.82%  47.317         0.50548E-04        57.931    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.4263256415E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3710    -169.7444777        0.3506848808E-01   63.75%  47.313         0.80435E-04        57.416    %
 lbfgs> steps:   3711    -169.7443256        0.3256593345E-01   63.71%  47.302         0.78975E-04        56.916    %
 lbfgs> steps:   3712    -169.7441774        0.3103105008E-01   63.68%  47.285         0.77732E-04        56.446    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3713    -169.7440584        0.2908211741E-01   63.68%  47.270         0.63288E-04        56.067    %
 lbfgs> steps:   3714    -169.7439116        0.2793993956E-01   63.71%  47.252         0.76953E-04        55.644    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3715    -169.7437920        0.2641767994E-01   63.74%  47.235         0.62566E-04        55.314    %
 lbfgs> steps:   3716    -169.7436437        0.2576597492E-01   63.78%  47.215         0.77108E-04        54.923    %
 lbfgs> steps:   3717    -169.7435366        0.2484024526E-01   63.82%  47.199         0.55530E-04        54.668    %
 lbfgs> steps:   3718    -169.7433867        0.2400535472E-01   63.88%  47.179         0.77581E-04        54.350    %
 lbfgs> steps:   3719    -169.7432835        0.2271660479E-01   63.91%  47.163         0.53427E-04        54.160    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3720    -169.7431874        0.2177140824E-01   63.95%  47.150         0.49548E-04        53.998    %
 lbfgs> steps:   3721    -169.7430714        0.2100848582E-01   63.98%  47.135         0.59851E-04        53.814    %
 lbfgs> steps:   3722    -169.7429741        0.2181150828E-01   64.03%  47.123         0.49996E-04        53.656    %
 lbfgs> steps:   3723    -169.7421600        0.2706655716E-01   64.88%  47.041         0.41033E-03        52.690    %
 lbfgs> steps:   3724    -169.7421164        0.2549096417E-01   64.87%  47.020         0.28604E-04        52.608    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3725    -169.7420744        0.3158203258E-01   64.66%  46.968         0.54771E-04        52.323    %
 lbfgs> steps:   3726    -169.7415425        0.7064497039E-01   63.54%  46.743         0.29933E-03        51.989    %
 lbfgs> steps:   3727    -169.7413860        0.6285115341E-01   63.27%  46.626         0.13673E-03        51.895    %
 lbfgs> steps:   3728    -169.7415770        0.3689518267E-01   63.24%  46.590         0.30427E-04        51.804    %
 lbfgs> steps:   3729    -169.7415058        0.3353248914E-01   63.09%  46.486         0.92165E-04        51.631    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3730    -169.7414313        0.3160287256E-01   63.00%  46.419         0.54859E-04        51.496    %
 lbfgs> steps:   3731    -169.7410860        0.3217495008E-01   62.70%  46.196         0.20043E-03        51.015    %
 lbfgs> steps:   3732    -169.7407294        0.3943362276E-01   62.48%  46.017         0.17898E-03        50.598    %
 lbfgs> steps:   3733    -169.7407079        0.3163609912E-01   62.42%  45.953         0.58395E-04        50.456    %
 lbfgs> steps:   3734    -169.7406856        0.4659966482E-01   62.37%  45.872         0.14975E-03        50.225    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        9 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3735    -169.7406450        0.3282250596E-01   62.24%  45.770         0.10276E-03        50.017    %
 lbfgs> steps:   3736    -169.7405253        0.3447133002E-01   62.10%  45.633         0.16099E-03        49.741    %
 lbfgs> steps:   3737    -169.7405410        0.3337641948E-01   62.09%  45.591         0.90550E-04        49.598    %
 lbfgs> steps:   3738    -169.7406706        0.3433456804E-01   62.13%  45.586         0.15494E-03        49.487    %
 lbfgs> steps:   3739    -169.7409762        0.4146911483E-01   62.27%  45.726         0.19198E-03        49.622    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3740    -169.7412713        0.3065760541E-01   62.39%  45.783         0.10976E-03        49.800    %
 lbfgs> steps:   3741    -169.7415024        0.3106322081E-01   62.57%  45.929         0.25475E-03        50.287    %
 lbfgs> steps:   3742    -169.7413950        0.3363498644E-01   62.50%  45.824         0.10200E-03        50.105    %
 lbfgs> steps:   3743    -169.7412612        0.2369331311E-01   62.39%  45.682         0.14435E-03        49.823    %
 lbfgs> steps:   3744    -169.7412510        0.2568543348E-01   62.41%  45.685         0.52447E-04        49.771    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3745    -169.7413120        0.1796052391E-01   62.44%  45.713         0.34492E-04        49.824    %
 lbfgs> steps:   3746    -169.7413744        0.2675038850E-01   62.54%  45.822         0.10670E-03        50.014    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3747    -169.7413333        0.1659948896E-01   62.49%  45.755         0.66122E-04        49.876    %
 lbfgs> steps:   3748    -169.7412760        0.2124990287E-01   62.51%  45.754         0.44246E-04        49.815    %
 lbfgs> steps:   3749    -169.7412460        0.1957559581E-01   62.53%  45.767         0.31351E-04        49.795    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3750    -169.7407837        0.3827856330E-01   62.82%  46.001         0.30213E-03        49.756    %
 lbfgs> steps:   3751    -169.7408231        0.3087723055E-01   62.74%  45.878         0.79299E-04        49.628    %
 lbfgs> steps:   3752    -169.7409261        0.1872724464E-01   62.67%  45.810         0.58752E-04        49.605    %
 lbfgs> steps:   3753    -169.7408947        0.2010827493E-01   62.68%  45.819         0.34515E-04        49.594    %
 lbfgs> steps:   3754    -169.7408118        0.1741488202E-01   62.69%  45.819         0.49168E-04        49.543    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3755    -169.7402988        0.2808730486E-01   62.81%  45.892         0.24862E-03        49.316    %
 lbfgs> steps:   3756    -169.7402258        0.2832686733E-01   62.75%  45.833         0.81018E-04        49.201    %
 lbfgs> steps:   3757    -169.7404351        0.3606344287E-01   62.48%  45.656         0.21644E-03        49.160    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3758    -169.7406991        0.3551277499E-01   62.25%  45.552         0.22482E-03        49.231    %
 lbfgs> steps:   3759    -169.7408329        0.1960447830E-01   62.33%  45.568         0.55783E-04        49.292    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3760    -169.7405790        0.4201929363E-01   62.67%  45.748         0.25071E-03        49.352    %
 lbfgs> steps:   3761    -169.7408030        0.1605252547E-01   62.50%  45.635         0.12835E-03        49.322    %
 lbfgs> steps:   3762    -169.7407285        0.1591311661E-01   62.56%  45.664         0.51892E-04        49.298    %
 lbfgs> steps:   3763    -169.7406634        0.1303552172E-01   62.61%  45.697         0.45224E-04        49.283    %
 lbfgs> steps:   3764    -169.7402320        0.2387774792E-01   62.88%  45.896         0.22649E-03        49.210    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3765    -169.7405043        0.1702559628E-01   62.73%  45.774         0.15478E-03        49.238    %
 lbfgs> steps:   3766    -169.7405447        0.4010607045E-01   62.62%  45.711         0.12857E-03        49.246    %
 lbfgs> steps:   3767    -169.7406094        0.1821556001E-01   62.63%  45.716         0.23140E-04        49.237    %
 lbfgs> steps:   3768    -169.7404790        0.2664203770E-01   62.73%  45.770         0.73569E-04        49.214    %
 lbfgs> steps:   3769    -169.7405755        0.1588685665E-01   62.65%  45.728         0.66920E-04        49.217    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3770    -169.7405663        0.1956389318E-01   62.65%  45.731         0.23883E-04        49.214    %
 lbfgs> steps:   3771    -169.7405506        0.1361924076E-01   62.66%  45.740         0.14374E-04        49.206    %
 lbfgs> steps:   3772    -169.7398231        0.6636149554E-01   62.96%  45.929         0.23132E-03        49.123    %
 lbfgs> steps:   3773    -169.7404122        0.2082858248E-01   62.75%  45.786         0.17368E-03        49.163    %
 lbfgs> steps:   3774    -169.7404260        0.1503098370E-01   62.69%  45.754         0.40149E-04        49.148    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3775    -169.7403758        0.1115102065E-01   62.73%  45.770         0.27334E-04        49.131    %
 lbfgs> steps:   3776    -169.7395709        0.4057534004E-01   63.06%  46.001         0.30990E-03        48.950    %
 lbfgs> steps:   3777    -169.7400442        0.2153714230E-01   62.86%  45.845         0.18063E-03        49.019    %
 lbfgs> steps:   3778    -169.7400755        0.3610267465E-01   62.71%  45.755         0.98360E-04        49.004    %
 lbfgs> steps:   3779    -169.7401090        0.1529691715E-01   62.75%  45.775         0.32924E-04        49.000    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3780    -169.7395449        0.5319097429E-01   63.02%  45.961         0.21212E-03        48.950    %
 lbfgs> steps:   3781    -169.7399827        0.1666897861E-01   62.82%  45.817         0.15106E-03        48.968    %
 lbfgs> steps:   3782    -169.7399710        0.2088818124E-01   62.81%  45.805         0.20674E-04        48.960    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3783    -169.7399740        0.1280839689E-01   62.81%  45.808         0.82395E-05        48.958    %
 lbfgs> steps:   3784    -169.7397808        0.3541937905E-01   62.92%  45.877         0.79390E-04        48.945    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3785    -169.7399191        0.1438981827E-01   62.84%  45.827         0.56576E-04        48.946    %
 lbfgs> steps:   3786    -169.7399065        0.1664776507E-01   62.83%  45.821         0.20663E-04        48.940    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3787    -169.7398874        0.1392870546E-01   62.85%  45.827         0.88626E-05        48.935    %
 lbfgs> steps:   3788    -169.7396667        0.2477125295E-01   62.95%  45.890         0.79426E-04        48.890    %
 lbfgs> steps:   3789    -169.7396455        0.1762150072E-01   62.91%  45.868         0.33772E-04        48.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3790    -169.7395383        0.1722371099E-01   62.88%  45.849         0.48830E-04        48.817    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1136868377E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3791    -169.7394384        0.1321672864E-01   62.90%  45.860         0.33574E-04        48.783    %
 lbfgs> steps:   3792    -169.7384749        0.4116737260E-01   63.08%  46.015         0.27501E-03        48.546    %
 lbfgs> steps:   3793    -169.7390534        0.2027104672E-01   62.98%  45.910         0.15525E-03        48.664    %
 lbfgs> steps:   3794    -169.7391834        0.2444519613E-01   62.94%  45.868         0.58390E-04        48.692    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3795    -169.7391338        0.1489958937E-01   62.95%  45.875         0.23504E-04        48.669    %
 lbfgs> steps:   3796    -169.7383340        0.4864112171E-01   63.09%  45.984         0.20957E-03        48.486    %
 lbfgs> steps:   3797    -169.7388738        0.2132742104E-01   62.99%  45.897         0.13233E-03        48.583    %
 lbfgs> steps:   3798    -169.7390266        0.2055019380E-01   62.94%  45.854         0.65192E-04        48.614    %
 lbfgs> steps:   3799    -169.7390031        0.1422150955E-01   62.94%  45.853         0.11280E-04        48.601    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3800    -169.7384618        0.4481763462E-01   63.03%  45.903         0.13614E-03        48.474    %
 rwg> NEB coordinates were saved to xyz file "neb.3800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3800"
 lbfgs> steps:   3801    -169.7387949        0.3795378136E-01   62.97%  45.862         0.78084E-04        57.435    %
 lbfgs> steps:   3802    -169.7389634        0.5771301482E-01   62.85%  45.810         0.12226E-03        57.295    %
 lbfgs> steps:   3803    -169.7392154        0.5175916075E-01   62.84%  45.762         0.79826E-04        57.434    %
 lbfgs> steps:   3804    -169.7392614        0.3939808908E-01   62.81%  45.721         0.36056E-04        57.514    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3805    -169.7391855        0.3831164730E-01   62.81%  45.720         0.27248E-04        57.476    %
 lbfgs> steps:   3806    -169.7392920        0.3779552812E-01   62.76%  45.715         0.38744E-04        57.341    %
 lbfgs> steps:   3807    -169.7407012        0.7269396238E-01   62.08%  45.683         0.65565E-03        55.243    %
 lbfgs> steps:   3808    -169.7421188        0.7366377001E-01   61.63%  45.628         0.53903E-03        53.994    %
 lbfgs> steps:   3809    -169.7425360        0.4732800770E-01   61.56%  45.588         0.72349E-04        53.823    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3810    -169.7421488        0.4771127988E-01   61.48%  45.516         0.23673E-03        53.785    %
 lbfgs> steps:   3811    -169.7427280        0.3422667588E-01   61.34%  45.492         0.17217E-03        53.329    %
 lbfgs> steps:   3812    -169.7432844        0.3493004046E-01   61.26%  45.460         0.19927E-03        52.682    %
 lbfgs> steps:   3813    -169.7437121        0.3683398411E-01   61.20%  45.439         0.19484E-03        52.031    %
 lbfgs> steps:   3814    -169.7444180        0.3961687031E-01   61.27%  45.409         0.26571E-03        51.361    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3815    -169.7447889        0.3992374558E-01   61.38%  45.383         0.21722E-03        50.903    %
 lbfgs> steps:   3816    -169.7446584        0.3745083847E-01   61.39%  45.387         0.21614E-03        50.715    %
 lbfgs> steps:   3817    -169.7438499        0.4287759179E-01   61.27%  45.507         0.39020E-03        50.938    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2273736754E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3818    -169.7437685        0.3967248165E-01   61.27%  45.476         0.16048E-03        51.293    %
 lbfgs> steps:   3819    -169.7440380        0.3084034418E-01   61.34%  45.376         0.16052E-03        51.491    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3820    -169.7442730        0.5280684547E-01   61.37%  45.325         0.21696E-03        51.373    %
 lbfgs> steps:   3821    -169.7444253        0.2004747098E-01   61.39%  45.314         0.72346E-04        51.261    %
 lbfgs> steps:   3822    -169.7442585        0.2429676760E-01   61.40%  45.355         0.10662E-03        51.240    %
 lbfgs> steps:   3823    -169.7443467        0.1599696270E-01   61.42%  45.346         0.38259E-04        51.202    %
 lbfgs> steps:   3824    -169.7444070        0.2276068714E-01   61.49%  45.374         0.45474E-04        51.134    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3825    -169.7444402        0.2391775377E-01   61.55%  45.400         0.39322E-04        51.056    %
 lbfgs> steps:   3826    -169.7444980        0.4561262398E-01   61.90%  45.625         0.29458E-03        50.515    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3827    -169.7445769        0.2517838559E-01   61.88%  45.600         0.45495E-04        50.516    %
 lbfgs> steps:   3828    -169.7445774        0.1952840123E-01   61.87%  45.587         0.20524E-04        50.521    %
 lbfgs> steps:   3829    -169.7445698        0.2568403111E-01   61.92%  45.620         0.60902E-04        50.436    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3830    -169.7445418        0.2622830671E-01   61.94%  45.629         0.72750E-04        50.371    %
 lbfgs> steps:   3831    -169.7443679        0.3457838522E-01   61.96%  45.693         0.21281E-03        50.264    %
 lbfgs> steps:   3832    -169.7444498        0.2648000836E-01   61.95%  45.666         0.37915E-04        50.280    %
 lbfgs> steps:   3833    -169.7445209        0.1990148339E-01   61.94%  45.636         0.54903E-04        50.312    %
 lbfgs> steps:   3834    -169.7445630        0.1789875168E-01   61.96%  45.632         0.36547E-04        50.354    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3835    -169.7445749        0.1570203749E-01   61.97%  45.643         0.36591E-04        50.374    %
 lbfgs> steps:   3836    -169.7445623        0.2017847152E-01   62.01%  45.695         0.94432E-04        50.401    %
 lbfgs> steps:   3837    -169.7445673        0.2203627934E-01   62.05%  45.734         0.67059E-04        50.419    %
 lbfgs> steps:   3838    -169.7445825        0.2108622116E-01   62.10%  45.775         0.69933E-04        50.434    %
 lbfgs> steps:   3839    -169.7445841        0.2935699423E-01   62.26%  45.892         0.16690E-03        50.475    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3840    -169.7446263        0.3070039943E-01   62.32%  45.896         0.55452E-04        50.481    %
 lbfgs> steps:   3841    -169.7446723        0.3098645169E-01   62.26%  45.791         0.14438E-03        50.432    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3842    -169.7445681        0.4211828608E-01   62.10%  45.678         0.16026E-03        50.335    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.3126388037E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3843    -169.7446880        0.1589279746E-01   62.15%  45.698         0.64621E-04        50.367    %
 lbfgs> steps:   3844    -169.7446849        0.2498609448E-01   62.28%  45.804         0.15126E-03        50.438    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3845    -169.7447075        0.1460678897E-01   62.25%  45.766         0.46807E-04        50.415    %
 lbfgs> steps:   3846    -169.7447115        0.1716309344E-01   62.28%  45.782         0.19486E-04        50.426    %
 lbfgs> steps:   3847    -169.7447177        0.1553442784E-01   62.31%  45.802         0.20483E-04        50.438    %
 lbfgs> steps:   3848    -169.7447191        0.2523359589E-01   62.46%  45.914         0.10888E-03        50.505    %
 lbfgs> steps:   3849    -169.7447147        0.1980957723E-01   62.41%  45.867         0.50420E-04        50.467    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3850    -169.7447046        0.1579454964E-01   62.37%  45.839         0.22682E-04        50.441    %
 lbfgs> steps:   3851    -169.7447026        0.1518720739E-01   62.40%  45.854         0.19962E-04        50.446    %
 lbfgs> steps:   3852    -169.7446575        0.2427972239E-01   62.56%  45.974         0.15063E-03        50.481    %
 lbfgs> steps:   3853    -169.7446411        0.2434592794E-01   62.53%  45.939         0.30370E-04        50.448    %
 lbfgs> steps:   3854    -169.7446417        0.1625825847E-01   62.50%  45.917         0.16731E-04        50.425    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3855    -169.7445605        0.2632571643E-01   62.55%  45.951         0.80966E-04        50.394    %
 lbfgs> steps:   3856    -169.7445795        0.1603583063E-01   62.55%  45.940         0.11399E-04        50.387    %
 lbfgs> steps:   3857    -169.7445362        0.2617427289E-01   62.59%  45.964         0.44282E-04        50.383    %
 lbfgs> steps:   3858    -169.7445429        0.1648460703E-01   62.58%  45.958         0.12688E-04        50.367    %
 lbfgs> steps:   3859    -169.7444842        0.2185659393E-01   62.60%  45.973         0.51122E-04        50.334    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3860    -169.7444865        0.1549381371E-01   62.61%  45.974         0.12917E-04        50.330    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.4547473509E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3861    -169.7443788        0.2999572962E-01   62.68%  46.014         0.95946E-04        50.302    %
 lbfgs> steps:   3862    -169.7443922        0.2012959113E-01   62.67%  46.005         0.14939E-04        50.282    %
 lbfgs> steps:   3863    -169.7443223        0.2271742784E-01   62.68%  46.001         0.53624E-04        50.226    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3864    -169.7443218        0.1417090939E-01   62.69%  46.005         0.18196E-04        50.220    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3865    -169.7442164        0.2936093607E-01   62.76%  46.044         0.93409E-04        50.191    %
 lbfgs> steps:   3866    -169.7442448        0.1835505756E-01   62.74%  46.023         0.17847E-04        50.176    %
 lbfgs> steps:   3867    -169.7442033        0.2078522015E-01   62.74%  46.011         0.31030E-04        50.138    %
 lbfgs> steps:   3868    -169.7441934        0.1572760509E-01   62.75%  46.014         0.19236E-04        50.128    %
 lbfgs> steps:   3869    -169.7440397        0.3136175605E-01   62.83%  46.060         0.13092E-03        50.071    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3870    -169.7440732        0.1907721647E-01   62.80%  46.029         0.23922E-04        50.050    %
 lbfgs> steps:   3871    -169.7440335        0.2646240605E-01   62.78%  46.000         0.35641E-04        50.016    %
 lbfgs> steps:   3872    -169.7440308        0.2070202065E-01   62.79%  45.999         0.18271E-04        50.001    %
 lbfgs> steps:   3873    -169.7439366        0.2669850138E-01   62.81%  46.005         0.77026E-04        49.944    %
 lbfgs> steps:   3874    -169.7439294        0.1767653273E-01   62.78%  45.972         0.29919E-04        49.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3875    -169.7439171        0.2288580516E-01   62.77%  45.956         0.36151E-04        49.882    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3876    -169.7438900        0.2022744653E-01   62.76%  45.945         0.25648E-04        49.845    %
 lbfgs> steps:   3877    -169.7437152        0.2420418942E-01   62.70%  45.917         0.12330E-03        49.664    %
 lbfgs> steps:   3878    -169.7437397        0.1645242048E-01   62.69%  45.906         0.21371E-04        49.661    %
 lbfgs> steps:   3879    -169.7438217        0.2164239528E-01   62.73%  45.913         0.59960E-04        49.750    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3880    -169.7438456        0.1657004370E-01   62.74%  45.909         0.21299E-04        49.759    %
 lbfgs> steps:   3881    -169.7439089        0.2602195403E-01   62.77%  45.948         0.12318E-03        49.858    %
 lbfgs> steps:   3882    -169.7439021        0.1624718279E-01   62.77%  45.928         0.43413E-04        49.816    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3883    -169.7438758        0.1672913724E-01   62.77%  45.921         0.31866E-04        49.793    %
 lbfgs> steps:   3884    -169.7438928        0.1139800440E-01   62.77%  45.927         0.18107E-04        49.809    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3885    -169.7439142        0.1499434388E-01   62.80%  45.954         0.34843E-04        49.846    %
 lbfgs> steps:   3886    -169.7439066        0.1377399613E-01   62.81%  45.956         0.12076E-04        49.843    %
 lbfgs> steps:   3887    -169.7438340        0.1748949384E-01   62.87%  45.985         0.67011E-04        49.836    %
 lbfgs> steps:   3888    -169.7438442        0.1328143921E-01   62.88%  45.998         0.18592E-04        49.852    %
 lbfgs> steps:   3889    -169.7438412        0.1419971145E-01   62.92%  46.028         0.27185E-04        49.883    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3890    -169.7438221        0.1253601251E-01   62.97%  46.067         0.31334E-04        49.912    %
 lbfgs> steps:   3891    -169.7436809        0.2172086667E-01   63.21%  46.283         0.15510E-03        50.057    %
 lbfgs> steps:   3892    -169.7437539        0.2387820709E-01   63.09%  46.159         0.96600E-04        49.969    %
 lbfgs> steps:   3893    -169.7438106        0.2213972869E-01   62.86%  45.992         0.14238E-03        49.834    %
 lbfgs> steps:   3894    -169.7438080        0.1674944440E-01   62.90%  46.012         0.29727E-04        49.852    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3895    -169.7437778        0.1688877235E-01   63.00%  46.085         0.65842E-04        49.910    %
 lbfgs> steps:   3896    -169.7437792        0.1035960381E-01   62.99%  46.075         0.10288E-04        49.902    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3897    -169.7437523        0.1672979273E-01   63.04%  46.119         0.34592E-04        49.937    %
 lbfgs> steps:   3898    -169.7437599        0.1158030467E-01   63.03%  46.109         0.11676E-04        49.931    %
 lbfgs> steps:   3899    -169.7437507        0.1319657803E-01   63.05%  46.126         0.11696E-04        49.946    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3900    -169.7437350        0.1371915093E-01   63.07%  46.147         0.15763E-04        49.965    %
 rwg> NEB coordinates were saved to xyz file "neb.3900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.3900"
 lbfgs> steps:   3901    -169.7435805        0.4473201850E-01   63.26%  46.333         0.12814E-03        61.838    %
 lbfgs> steps:   3902    -169.7434938        0.4350639761E-01   63.30%  46.414         0.56562E-04        61.680    %
 lbfgs> steps:   3903    -169.7434079        0.4286502376E-01   63.34%  46.490         0.52365E-04        61.498    %
 lbfgs> steps:   3904    -169.7428747        0.5174743749E-01   63.44%  46.805         0.23843E-03        60.069    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3905    -169.7419088        0.7268386212E-01   63.39%  47.013         0.34929E-03        57.484    %
 lbfgs> steps:   3906    -169.7411408        0.7700206243E-01   63.52%  46.970         0.41604E-03        55.471    %
 lbfgs> steps:   3907    -169.7412904        0.5375517073E-01   63.54%  46.610         0.28232E-03        54.554    %
 lbfgs> steps:   3908    -169.7415590        0.4591784953E-01   63.12%  45.981         0.35795E-03        53.583    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1222133506E-11    0.7389644452E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3909    -169.7418809        0.4008224694E-01   62.27%  45.537         0.30992E-03        53.197    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1051603249E-11    0.9947598301E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3910    -169.7421849        0.3855414997E-01   61.78%  45.385         0.17186E-03        53.346    %
 lbfgs> steps:   3911    -169.7424359        0.2797316317E-01   61.77%  45.431         0.11121E-03        53.659    %
 lbfgs> steps:   3912    -169.7424286        0.3913979959E-01   62.36%  45.969         0.37555E-03        54.264    %
 lbfgs> steps:   3913    -169.7423473        0.4396445914E-01   62.34%  45.789         0.14355E-03        53.578    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3914    -169.7423322        0.2490219097E-01   62.23%  45.605         0.13213E-03        53.138    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3915    -169.7422831        0.2357310025E-01   62.33%  45.663         0.56921E-04        53.034    %
 lbfgs> steps:   3916    -169.7421455        0.2309853603E-01   62.56%  45.794         0.11793E-03        52.810    %
 lbfgs> steps:   3917    -169.7412454        0.4852674496E-01   63.66%  46.361         0.46431E-03        51.881    %
 lbfgs> steps:   3918    -169.7412763        0.4949480135E-01   63.65%  46.066         0.16623E-03        51.275    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3919    -169.7416131        0.2922216426E-01   63.16%  45.747         0.20190E-03        51.346    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3920    -169.7415760        0.3192435882E-01   63.10%  45.698         0.57958E-04        51.168    %
 lbfgs> steps:   3921    -169.7415144        0.2512543467E-01   63.14%  45.670         0.59914E-04        50.927    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3922    -169.7414470        0.2247186476E-01   63.21%  45.673         0.49977E-04        50.757    %
 lbfgs> steps:   3923    -169.7413677        0.2121913380E-01   63.30%  45.690         0.55680E-04        50.585    %
 lbfgs> steps:   3924    -169.7407157        0.3237428070E-01   63.98%  45.808         0.37876E-03        49.601    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3925    -169.7405684        0.5044220239E-01   63.77%  45.696         0.80348E-04        49.488    %
 lbfgs> steps:   3926    -169.7408644        0.2641363772E-01   63.53%  45.657         0.10616E-03        49.743    %
 lbfgs> steps:   3927    -169.7408597        0.2193013525E-01   63.45%  45.638         0.31896E-04        49.735    %
 lbfgs> steps:   3928    -169.7407978        0.1901452711E-01   63.35%  45.590         0.45449E-04        49.660    %
 lbfgs> steps:   3929    -169.7404586        0.2808810893E-01   63.05%  45.487         0.18759E-03        49.356    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3930    -169.7403096        0.2554019553E-01   62.85%  45.428         0.99204E-04        49.251    %
 lbfgs> steps:   3931    -169.7403633        0.2173116752E-01   62.88%  45.431         0.25352E-04        49.277    %
 lbfgs> steps:   3932    -169.7405047        0.2592995965E-01   63.09%  45.509         0.13666E-03        49.428    %
 lbfgs> steps:   3933    -169.7404105        0.2784250593E-01   62.97%  45.457         0.69614E-04        49.343    %
 lbfgs> steps:   3934    -169.7403706        0.2014428907E-01   62.89%  45.421         0.43548E-04        49.291    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3935    -169.7402592        0.2304935576E-01   62.80%  45.389         0.78790E-04        49.233    %
 lbfgs> steps:   3936    -169.7401887        0.2106091114E-01   62.74%  45.372         0.63937E-04        49.196    %
 lbfgs> steps:   3937    -169.7400484        0.2355373587E-01   62.64%  45.369         0.12711E-03        49.133    %
 lbfgs> steps:   3938    -169.7400434        0.2150721645E-01   62.64%  45.369         0.36533E-04        49.112    %
 lbfgs> steps:   3939    -169.7400893        0.2370946727E-01   62.72%  45.377         0.39220E-04        49.108    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3940    -169.7401883        0.2617247425E-01   62.87%  45.394         0.90531E-04        49.087    %
 lbfgs> steps:   3941    -169.7401838        0.3786336962E-01   62.93%  45.403         0.75687E-04        49.026    %
 lbfgs> steps:   3942    -169.7402507        0.1956075703E-01   62.91%  45.379         0.33441E-04        49.052    %
 lbfgs> steps:   3943    -169.7402390        0.1838418067E-01   62.90%  45.370         0.36881E-04        49.084    %
 lbfgs> steps:   3944    -169.7402405        0.1259529935E-01   62.91%  45.368         0.10934E-04        49.079    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3945    -169.7402330        0.1508752764E-01   62.93%  45.377         0.13002E-04        49.078    %
 lbfgs> steps:   3946    -169.7402141        0.1527460790E-01   62.95%  45.387         0.17816E-04        49.086    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3947    -169.7400994        0.2183245430E-01   63.05%  45.472         0.84253E-04        49.092    %
 lbfgs> steps:   3948    -169.7400655        0.2275678546E-01   63.06%  45.478         0.24696E-04        49.084    %
 lbfgs> steps:   3949    -169.7401175        0.1390991908E-01   63.04%  45.450         0.28640E-04        49.083    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3950    -169.7401031        0.1802323047E-01   63.07%  45.470         0.17437E-04        49.079    %
 lbfgs> steps:   3951    -169.7400878        0.1408014077E-01   63.09%  45.480         0.11413E-04        49.074    %
 lbfgs> steps:   3952    -169.7394729        0.5786503671E-01   63.34%  45.737         0.19645E-03        48.978    %
 lbfgs> steps:   3953    -169.7399338        0.2074342883E-01   63.21%  45.564         0.12146E-03        49.032    %
 lbfgs> steps:   3954    -169.7399733        0.1912852734E-01   63.15%  45.513         0.37115E-04        49.025    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3955    -169.7399603        0.1121818856E-01   63.17%  45.524         0.12213E-04        49.022    %
 lbfgs> steps:   3956    -169.7396962        0.3881789173E-01   63.28%  45.634         0.90247E-04        48.994    %
 lbfgs> steps:   3957    -169.7398737        0.1755462994E-01   63.21%  45.555         0.57242E-04        49.008    %
 lbfgs> steps:   3958    -169.7398641        0.1720402795E-01   63.18%  45.530         0.19924E-04        49.006    %
 lbfgs> steps:   3959    -169.7398425        0.1126340274E-01   63.19%  45.543         0.13221E-04        49.002    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3960    -169.7392823        0.5404996939E-01   63.37%  45.724         0.16278E-03        48.940    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3961    -169.7396636        0.2099239271E-01   63.25%  45.589         0.10129E-03        48.974    %
 lbfgs> steps:   3962    -169.7396481        0.1570627783E-01   63.18%  45.527         0.35988E-04        48.962    %
 lbfgs> steps:   3963    -169.7396023        0.1055741431E-01   63.20%  45.546         0.21867E-04        48.953    %
 lbfgs> steps:   3964    -169.7391944        0.3405431319E-01   63.33%  45.664         0.13565E-03        48.896    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3965    -169.7393417        0.2005127044E-01   63.25%  45.586         0.55964E-04        48.902    %
 lbfgs> steps:   3966    -169.7392942        0.1738001108E-01   63.16%  45.519         0.38815E-04        48.865    %
 lbfgs> steps:   3967    -169.7392348        0.1125499540E-01   63.18%  45.530         0.23118E-04        48.851    %
 lbfgs> steps:   3968    -169.7387043        0.3750876960E-01   63.31%  45.641         0.16132E-03        48.776    %
 lbfgs> steps:   3969    -169.7388837        0.2084744775E-01   63.22%  45.558         0.64332E-04        48.775    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3970    -169.7388393        0.1668530742E-01   63.13%  45.486         0.42639E-04        48.729    %
 lbfgs> steps:   3971    -169.7387485        0.1122423569E-01   63.15%  45.500         0.32191E-04        48.711    %
 lbfgs> steps:   3972    -169.7379294        0.3910175428E-01   63.35%  45.648         0.24686E-03        48.593    %
 lbfgs> steps:   3973    -169.7382338        0.2161934190E-01   63.22%  45.539         0.10177E-03        48.604    %
 lbfgs> steps:   3974    -169.7381671        0.2289895680E-01   63.09%  45.443         0.59095E-04        48.540    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3975    -169.7381228        0.1292657913E-01   63.10%  45.450         0.22128E-04        48.529    %
 lbfgs> steps:   3976    -169.7374794        0.4978429751E-01   63.30%  45.588         0.18515E-03        48.473    %
 lbfgs> steps:   3977    -169.7378606        0.1859241027E-01   63.15%  45.475         0.11098E-03        48.479    %
 lbfgs> steps:   3978    -169.7378593        0.1576173925E-01   63.11%  45.438         0.28055E-04        48.461    %
 lbfgs> steps:   3979    -169.7378054        0.1129012845E-01   63.13%  45.454         0.21879E-04        48.455    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3980    -169.7376487        0.1670326660E-01   63.19%  45.492         0.55616E-04        48.436    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.3410605132E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   3981    -169.7375355        0.1555456293E-01   63.20%  45.486         0.30194E-04        48.406    %
 lbfgs> steps:   3982    -169.7365529        0.1797497505E-01   63.24%  45.481         0.25425E-03        48.150    %
 lbfgs> steps:   3983    -169.7359953        0.3068365344E-01   63.27%  45.488         0.13813E-03        48.017    %
 lbfgs> steps:   3984    -169.7362398        0.1996867134E-01   63.25%  45.465         0.56227E-04        48.065    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3985    -169.7362545        0.2310035755E-01   63.25%  45.440         0.36500E-04        48.062    %
 lbfgs> steps:   3986    -169.7362800        0.1949859048E-01   63.24%  45.418         0.30951E-04        48.055    %
 lbfgs> steps:   3987    -169.7362228        0.2482787317E-01   63.18%  45.375         0.10741E-03        47.986    %
 lbfgs> steps:   3988    -169.7362325        0.1736802649E-01   63.18%  45.367         0.15229E-04        47.978    %
 lbfgs> steps:   3989    -169.7362299        0.2086034400E-01   63.21%  45.370         0.23098E-04        47.988    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3990    -169.7362133        0.1872856899E-01   63.21%  45.364         0.19537E-04        47.975    %
 lbfgs> steps:   3991    -169.7360572        0.2337955660E-01   63.25%  45.375         0.11220E-03        47.910    %
 lbfgs> steps:   3992    -169.7360927        0.1751459298E-01   63.25%  45.369         0.19053E-04        47.912    %
 lbfgs> steps:   3993    -169.7361321        0.1672921441E-01   63.26%  45.369         0.26551E-04        47.929    %
 lbfgs> steps:   3994    -169.7361334        0.1397072022E-01   63.28%  45.376         0.15528E-04        47.928    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   3995    -169.7360973        0.1461042628E-01   63.32%  45.404         0.41216E-04        47.912    %
 lbfgs> steps:   3996    -169.7360632        0.1557611892E-01   63.36%  45.447         0.41652E-04        47.901    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.3410605132E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   3997    -169.7360190        0.2092762372E-01   63.43%  45.514         0.52045E-04        47.893    %
 lbfgs> steps:   3998    -169.7360557        0.1509991694E-01   63.44%  45.507         0.20507E-04        47.912    %
 lbfgs> steps:   3999    -169.7360805        0.1843666026E-01   63.49%  45.534         0.40470E-04        47.947    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4000    -169.7360927        0.1460121159E-01   63.50%  45.533         0.14953E-04        47.957    %
 rwg> NEB coordinates were saved to xyz file "neb.4000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4000"
 lbfgs> steps:   4001    -169.7360913        0.3337383908E-01   63.51%  45.540         0.15111E-04        56.835    %
 lbfgs> steps:   4002    -169.7360741        0.3777098233E-01   63.52%  45.561         0.26735E-04        56.810    %
 lbfgs> steps:   4003    -169.7360481        0.3963760641E-01   63.51%  45.560         0.17150E-04        56.744    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4004    -169.7359892        0.3962538692E-01   63.47%  45.549         0.34899E-04        56.554    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4005    -169.7356761        0.4828812906E-01   63.26%  45.516         0.98176E-04        55.872    %
 lbfgs> steps:   4006    -169.7355003        0.4475965615E-01   63.02%  45.490         0.90147E-04        54.932    %
 lbfgs> steps:   4007    -169.7349872        0.5514795338E-01   62.49%  45.426         0.24724E-03        52.772    %
 lbfgs> steps:   4008    -169.7344958        0.7323703925E-01   62.42%  45.345         0.33916E-03        51.385    %
 lbfgs> steps:   4009    -169.7346340        0.4668649121E-01   62.53%  45.285         0.19223E-03        51.249    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4010    -169.7348289        0.3422336642E-01   62.54%  45.251         0.55721E-04        50.817    %
 lbfgs> steps:   4011    -169.7350170        0.3505450783E-01   62.47%  45.228         0.10379E-03        50.339    %
 lbfgs> steps:   4012    -169.7350761        0.3572201352E-01   62.44%  45.220         0.11297E-03        49.939    %
 lbfgs> steps:   4013    -169.7351491        0.2859960829E-01   62.44%  45.213         0.95585E-04        49.628    %
 lbfgs> steps:   4014    -169.7351804        0.3402912609E-01   62.54%  45.213         0.12213E-03        49.357    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4015    -169.7351691        0.3332406782E-01   62.66%  45.209         0.14540E-03        49.067    %
 lbfgs> steps:   4016    -169.7351859        0.2871281403E-01   62.72%  45.195         0.74831E-04        48.911    %
 lbfgs> steps:   4017    -169.7351836        0.3344335537E-01   62.74%  45.197         0.10312E-03        48.825    %
 lbfgs> steps:   4018    -169.7352309        0.2917261623E-01   62.68%  45.205         0.58955E-04        48.823    %
 lbfgs> steps:   4019    -169.7353029        0.2555794845E-01   62.65%  45.204         0.39695E-04        48.860    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4020    -169.7353718        0.2552939147E-01   62.59%  45.223         0.83918E-04        48.937    %
 lbfgs> steps:   4021    -169.7354127        0.2834796195E-01   62.60%  45.239         0.35668E-04        48.958    %
 lbfgs> steps:   4022    -169.7354510        0.2230900382E-01   62.63%  45.239         0.25127E-04        48.948    %
 lbfgs> steps:   4023    -169.7354716        0.2703690556E-01   62.69%  45.300         0.77481E-04        48.953    %
 lbfgs> steps:   4024    -169.7355041        0.2161629021E-01   62.68%  45.303         0.20490E-04        48.964    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4025    -169.7355303        0.2226526034E-01   62.68%  45.319         0.25395E-04        48.993    %
 lbfgs> steps:   4026    -169.7355685        0.2248975417E-01   62.68%  45.374         0.64158E-04        49.058    %
 lbfgs> steps:   4027    -169.7356003        0.3518528832E-01   62.73%  45.563         0.17206E-03        49.257    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4028    -169.7356898        0.2770426371E-01   62.78%  45.627         0.72036E-04        49.313    %
 lbfgs> steps:   4029    -169.7357622        0.3569254451E-01   62.88%  45.775         0.14643E-03        49.418    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4030    -169.7358431        0.3456077826E-01   62.94%  45.794         0.68586E-04        49.384    %
 lbfgs> steps:   4031    -169.7358838        0.4967645461E-01   63.08%  45.917         0.28499E-03        49.131    %
 lbfgs> steps:   4032    -169.7360964        0.4096640708E-01   63.11%  45.907         0.81370E-04        49.077    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.4263256415E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4033    -169.7362541        0.3467354643E-01   63.11%  45.811         0.65774E-04        49.039    %
tangent vector problem for image        1 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    0.1992566750-319    -173.9284266        -173.9284266    
 lbfgs> steps:   4034    -169.7364391        0.3496212114E-01   63.12%  45.701         0.10702E-03        48.937    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4035    -169.7365657        0.3044161270E-01   63.13%  45.663         0.57194E-04        48.882    %
 lbfgs> steps:   4036    -169.7366520        0.2640755431E-01   63.16%  45.667         0.36229E-04        48.872    %
 lbfgs> steps:   4037    -169.7367767        0.4132702540E-01   63.37%  45.763         0.22264E-03        48.825    %
 lbfgs> steps:   4038    -169.7369785        0.3661548593E-01   63.37%  45.728         0.62000E-04        48.782    %
 lbfgs> steps:   4039    -169.7371876        0.2986753876E-01   63.36%  45.693         0.77637E-04        48.732    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4040    -169.7374266        0.3824051841E-01   63.37%  45.723         0.21056E-03        48.647    %
 lbfgs> steps:   4041    -169.7375932        0.3565283221E-01   63.41%  45.798         0.20056E-03        48.606    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4042    -169.7376599        0.3930679161E-01   63.52%  45.882         0.17828E-03        48.657    %
 lbfgs> steps:   4043    -169.7375509        0.4428283893E-01   63.76%  46.061         0.31114E-03        48.795    %
 lbfgs> steps:   4044    -169.7375980        0.6284613843E-01   63.95%  46.151         0.20064E-03        48.947    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4045    -169.7382046        0.4338242108E-01   63.91%  46.054         0.16152E-03        48.944    %
 lbfgs> steps:   4046    -169.7385866        0.4176029514E-01   63.79%  45.906         0.24301E-03        48.945    %
 lbfgs> steps:   4047    -169.7387011        0.2852616806E-01   63.81%  45.868         0.42830E-04        48.946    %
 lbfgs> steps:   4048    -169.7387370        0.2809059903E-01   63.88%  45.871         0.71116E-04        48.965    %
 lbfgs> steps:   4049    -169.7387869        0.2440244833E-01   63.90%  45.861         0.36799E-04        48.979    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4050    -169.7388394        0.2604866548E-01   63.94%  45.874         0.86511E-04        49.012    %
 lbfgs> steps:   4051    -169.7388781        0.2438379684E-01   63.98%  45.897         0.46198E-04        49.038    %
 lbfgs> steps:   4052    -169.7389312        0.2771222822E-01   64.06%  45.948         0.77543E-04        49.100    %
 lbfgs> steps:   4053    -169.7389769        0.3228651672E-01   64.20%  46.038         0.13085E-03        49.207    %
 lbfgs> steps:   4054    -169.7390004        0.3929669059E-01   64.37%  46.172         0.18929E-03        49.361    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4055    -169.7390986        0.3351933195E-01   64.44%  46.214         0.89494E-04        49.422    %
 lbfgs> steps:   4056    -169.7391859        0.3267573388E-01   64.50%  46.255         0.12616E-03        49.478    %
 lbfgs> steps:   4057    -169.7392264        0.3681499727E-01   64.54%  46.310         0.11983E-03        49.536    %
 lbfgs> steps:   4058    -169.7393456        0.3194163969E-01   64.52%  46.286         0.65553E-04        49.513    %
 lbfgs> steps:   4059    -169.7394762        0.3634556473E-01   64.46%  46.274         0.14081E-03        49.471    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4060    -169.7396082        0.3564358703E-01   64.41%  46.234         0.73324E-04        49.419    %
 lbfgs> steps:   4061    -169.7397615        0.3164722410E-01   64.42%  46.205         0.43847E-04        49.411    %
 lbfgs> steps:   4062    -169.7399866        0.3918040380E-01   64.41%  46.171         0.14397E-03        49.369    %
 lbfgs> steps:   4063    -169.7402035        0.3382362271E-01   64.41%  46.164         0.62400E-04        49.370    %
 lbfgs> steps:   4064    -169.7403727        0.3415648183E-01   64.42%  46.155         0.61433E-04        49.377    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4065    -169.7407423        0.5117858405E-01   64.40%  46.176         0.23936E-03        49.381    %
 lbfgs> steps:   4066    -169.7410889        0.6207153080E-01   64.35%  46.162         0.15314E-03        49.360    %
 lbfgs> steps:   4067    -169.7414424        0.4642549580E-01   64.32%  46.128         0.62270E-04        49.330    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4068    -169.7421814        0.4511970898E-01   64.20%  46.097         0.27184E-03        49.270    %
 lbfgs> steps:   4069    -169.7423986        0.3761866142E-01   64.19%  46.058         0.50201E-04        49.252    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4070    -169.7426428        0.3667517016E-01   64.18%  46.012         0.63080E-04        49.237    %
 lbfgs> steps:   4071    -169.7431545        0.4289105090E-01   64.11%  45.922         0.18373E-03        49.170    %
 lbfgs> steps:   4072    -169.7435234        0.4961981756E-01   63.99%  45.841         0.16639E-03        49.057    %
 lbfgs> steps:   4073    -169.7437550        0.3636764714E-01   63.97%  45.808         0.40455E-04        49.026    %
 lbfgs> steps:   4074    -169.7441849        0.4813108801E-01   63.89%  45.731         0.15422E-03        48.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4075    -169.7445344        0.4096746327E-01   63.79%  45.682         0.10016E-03        48.800    %
 lbfgs> steps:   4076    -169.7452160        0.4521878578E-01   63.56%  45.580         0.22789E-03        48.551    %
 lbfgs> steps:   4077    -169.7457383        0.4585970435E-01   63.39%  45.514         0.17241E-03        48.359    %
 lbfgs> steps:   4078    -169.7464033        0.4247967139E-01   63.31%  45.399         0.20791E-03        48.107    %
 lbfgs> steps:   4079    -169.7470654        0.4747862003E-01   63.40%  45.302         0.20924E-03        47.963    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4080    -169.7475186        0.4265716880E-01   63.50%  45.235         0.12549E-03        47.919    %
 lbfgs> steps:   4081    -169.7479213        0.3998857415E-01   63.63%  45.180         0.14301E-03        47.879    %
 lbfgs> steps:   4082    -169.7481821        0.3563670168E-01   63.71%  45.142         0.90031E-04        47.865    %
 lbfgs> steps:   4083    -169.7483831        0.3023880369E-01   63.79%  45.107         0.76421E-04        47.911    %
 lbfgs> steps:   4084    -169.7485454        0.4145663600E-01   63.90%  45.098         0.12475E-03        48.001    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4085    -169.7487179        0.2478313187E-01   63.92%  45.079         0.42628E-04        48.022    %
 lbfgs> steps:   4086    -169.7488106        0.2479361760E-01   63.95%  45.074         0.41789E-04        48.042    %
 lbfgs> steps:   4087    -169.7488990        0.2443863021E-01   63.96%  45.081         0.55217E-04        48.043    %
 lbfgs> steps:   4088    -169.7490259        0.2712232743E-01   63.98%  45.109         0.66028E-04        48.025    %
 lbfgs> steps:   4089    -169.7491599        0.2477332572E-01   64.00%  45.135         0.56780E-04        48.064    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4090    -169.7494299        0.3463601671E-01   64.06%  45.256         0.16741E-03        48.255    %
 lbfgs> steps:   4091    -169.7495723        0.3070171131E-01   64.08%  45.258         0.45725E-04        48.261    %
 lbfgs> steps:   4092    -169.7496254        0.2558104996E-01   64.06%  45.230         0.38348E-04        48.225    %
 lbfgs> steps:   4093    -169.7497538        0.2612970597E-01   64.06%  45.249         0.78963E-04        48.171    %
 lbfgs> steps:   4094    -169.7499423        0.2541184743E-01   64.09%  45.303         0.82355E-04        48.137    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4095    -169.7500929        0.2253812864E-01   64.11%  45.343         0.60218E-04        48.111    %
 lbfgs> steps:   4096    -169.7506986        0.3809735452E-01   64.21%  45.645         0.35427E-03        48.378    %
 lbfgs> steps:   4097    -169.7506754        0.3165123671E-01   64.16%  45.528         0.10177E-03        48.277    %
 lbfgs> steps:   4098    -169.7504930        0.1923923724E-01   64.08%  45.400         0.12492E-03        48.151    %
 lbfgs> steps:   4099    -169.7506306        0.2018607982E-01   64.08%  45.438         0.57085E-04        48.176    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4100    -169.7508303        0.1882741816E-01   64.08%  45.496         0.87404E-04        48.217    %
 rwg> NEB coordinates were saved to xyz file "neb.4100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4100"
 lbfgs> steps:   4101    -169.7514756        0.4329878177E-01   64.30%  45.763         0.33529E-03        56.882    %
 lbfgs> steps:   4102    -169.7514115        0.3908952945E-01   64.18%  45.701         0.69868E-04        56.558    %
 lbfgs> steps:   4103    -169.7511977        0.4061402158E-01   63.97%  45.619         0.12062E-03        55.854    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2842170943E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4104    -169.7507203        0.5810513724E-01   63.66%  45.563         0.23776E-03        54.251    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4105    -169.7503908        0.4886431271E-01   63.64%  45.493         0.21684E-03        53.046    %
 lbfgs> steps:   4106    -169.7502373        0.5177320588E-01   63.71%  45.426         0.19101E-03        52.240    %
 lbfgs> steps:   4107    -169.7501337        0.5361147080E-01   63.94%  45.372         0.25139E-03        51.548    %
 lbfgs> steps:   4108    -169.7496148        0.9798546002E-01   64.62%  45.431         0.42771E-03        51.406    %
 lbfgs> steps:   4109    -169.7504579        0.4815870074E-01   64.74%  45.453         0.15183E-03        51.023    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4110    -169.7509643        0.4366999106E-01   64.56%  45.422         0.12634E-03        50.543    %
 lbfgs> steps:   4111    -169.7514233        0.3910554013E-01   64.32%  45.408         0.15122E-03        50.489    %
 lbfgs> steps:   4112    -169.7516648        0.5125805704E-01   64.30%  45.427         0.14110E-03        50.543    %
 lbfgs> steps:   4113    -169.7518190        0.3591680649E-01   64.36%  45.407         0.58705E-04        50.383    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2557953849E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4114    -169.7518957        0.4804283474E-01   64.56%  45.423         0.21510E-03        49.982    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4115    -169.7519987        0.3960691065E-01   64.65%  45.417         0.87932E-04        49.843    %
 lbfgs> steps:   4116    -169.7521134        0.3889541652E-01   64.81%  45.410         0.16475E-03        49.652    %
 lbfgs> steps:   4117    -169.7521903        0.3933857663E-01   65.12%  45.437         0.20469E-03        49.497    %
 lbfgs> steps:   4118    -169.7520003        0.6423190347E-01   65.80%  45.588         0.41444E-03        49.569    %
 lbfgs> steps:   4119    -169.7523363        0.3949904833E-01   65.86%  45.594         0.10070E-03        49.528    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4120    -169.7525969        0.4109066190E-01   65.69%  45.526         0.11175E-03        49.372    %
 lbfgs> steps:   4121    -169.7527862        0.4022385986E-01   65.48%  45.482         0.11839E-03        49.308    %
 lbfgs> steps:   4122    -169.7529785        0.3787384742E-01   65.40%  45.492         0.14723E-03        49.342    %
 lbfgs> steps:   4123    -169.7531325        0.3534542125E-01   65.45%  45.522         0.12310E-03        49.395    %
 lbfgs> steps:   4124    -169.7533480        0.5310911140E-01   65.57%  45.769         0.45392E-03        49.656    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4125    -169.7536669        0.5817077714E-01   65.72%  45.936         0.29041E-03        49.829    %
 lbfgs> steps:   4126    -169.7541302        0.5121969957E-01   65.80%  45.918         0.11747E-03        49.793    %
 lbfgs> steps:   4127    -169.7548288        0.6971542912E-01   66.02%  46.020         0.43221E-03        49.964    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.4831690603E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4128    -169.7554464        0.6431532847E-01   66.02%  45.951         0.14852E-03        49.916    %
 lbfgs> steps:   4129    -169.7558321        0.5064353073E-01   65.91%  45.807         0.11711E-03        49.707    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4130    -169.7563227        0.5417431948E-01   65.58%  45.543         0.30613E-03        49.110    %
 lbfgs> steps:   4131    -169.7567242        0.4395508666E-01   65.37%  45.438         0.15938E-03        48.797    %
 lbfgs> steps:   4132    -169.7571523        0.3929791580E-01   65.26%  45.382         0.10661E-03        48.659    %
 lbfgs> steps:   4133    -169.7578914        0.4943652117E-01   65.01%  45.298         0.28816E-03        48.361    %
 lbfgs> steps:   4134    -169.7583843        0.5037727412E-01   64.89%  45.250         0.14753E-03        48.249    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4135    -169.7586129        0.3789079437E-01   64.90%  45.225         0.52904E-04        48.245    %
 lbfgs> steps:   4136    -169.7590062        0.3794333699E-01   64.86%  45.196         0.13913E-03        48.189    %
 lbfgs> steps:   4137    -169.7593007        0.3225870666E-01   64.79%  45.178         0.74917E-04        48.127    %
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4138    -169.7596349        0.3180188086E-01   64.80%  45.165         0.85460E-04        48.063    %
 lbfgs> steps:   4139    -169.7603112        0.4024535042E-01   64.79%  45.174         0.21623E-03        48.048    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4140    -169.7608500        0.4787399437E-01   64.69%  45.213         0.16962E-03        48.052    %
 lbfgs> steps:   4141    -169.7610797        0.3770591283E-01   64.69%  45.193         0.44989E-04        48.051    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4142    -169.7615410        0.4488310688E-01   64.65%  45.205         0.18275E-03        48.089    %
 lbfgs> steps:   4143    -169.7617184        0.3296598737E-01   64.66%  45.183         0.53063E-04        48.080    %
 lbfgs> steps:   4144    -169.7618723        0.2983192429E-01   64.67%  45.175         0.46736E-04        48.072    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4145    -169.7620750        0.2966630716E-01   64.70%  45.182         0.82361E-04        48.043    %
 lbfgs> steps:   4146    -169.7623036        0.3407536186E-01   64.74%  45.211         0.94428E-04        48.021    %
 lbfgs> steps:   4147    -169.7624721        0.2619967082E-01   64.76%  45.219         0.44735E-04        48.020    %
 lbfgs> steps:   4148    -169.7627051        0.2860653095E-01   64.79%  45.261         0.97566E-04        48.001    %
 lbfgs> steps:   4149    -169.7627975        0.2602254697E-01   64.79%  45.270         0.34644E-04        47.982    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      499 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4150    -169.7629020        0.2588949821E-01   64.80%  45.284         0.51351E-04        47.973    %
 lbfgs> steps:   4151    -169.7629911        0.2528549478E-01   64.79%  45.309         0.68444E-04        47.970    %
 lbfgs> steps:   4152    -169.7631142        0.2721922197E-01   64.79%  45.351         0.65246E-04        47.977    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4153    -169.7632105        0.2231408643E-01   64.79%  45.368         0.35852E-04        47.978    %
 lbfgs> steps:   4154    -169.7633748        0.3038536149E-01   64.79%  45.463         0.12145E-03        47.982    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4155    -169.7634511        0.2618782958E-01   64.79%  45.461         0.29029E-04        47.973    %
 lbfgs> steps:   4156    -169.7635034        0.2264065869E-01   64.78%  45.453         0.27339E-04        47.970    %
 lbfgs> steps:   4157    -169.7635843        0.2240889651E-01   64.76%  45.472         0.63905E-04        47.980    %
 lbfgs> steps:   4158    -169.7636867        0.2428178861E-01   64.76%  45.519         0.60764E-04        48.004    %
 lbfgs> steps:   4159    -169.7637587        0.1949198995E-01   64.76%  45.543         0.30277E-04        48.016    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4160    -169.7639530        0.4820649384E-01   64.87%  45.813         0.26890E-03        48.163    %
 lbfgs> steps:   4161    -169.7639748        0.2280043548E-01   64.76%  45.635         0.15728E-03        48.065    %
 lbfgs> steps:   4162    -169.7639520        0.3047788858E-01   64.74%  45.609         0.37676E-04        48.045    %
 lbfgs> steps:   4163    -169.7639920        0.1840186267E-01   64.73%  45.605         0.12318E-04        48.043    %
 lbfgs> steps:   4164    -169.7640354        0.4315899065E-01   64.78%  45.686         0.97118E-04        48.091    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4165    -169.7640655        0.2130428241E-01   64.73%  45.628         0.53980E-04        48.056    %
 lbfgs> steps:   4166    -169.7640597        0.2180200249E-01   64.71%  45.611         0.30445E-04        48.050    %
 lbfgs> steps:   4167    -169.7640886        0.1618586639E-01   64.71%  45.616         0.16215E-04        48.053    %
 lbfgs> steps:   4168    -169.7641169        0.5855447783E-01   64.78%  45.740         0.22251E-03        48.146    %
 lbfgs> steps:   4169    -169.7642066        0.2657388509E-01   64.71%  45.652         0.97975E-04        48.086    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4170    -169.7641570        0.1949763882E-01   64.65%  45.599         0.41543E-04        48.052    %
 lbfgs> steps:   4171    -169.7642033        0.1436361234E-01   64.66%  45.613         0.31693E-04        48.063    %
 lbfgs> steps:   4172    -169.7643609        0.3587178730E-01   64.70%  45.712         0.19724E-03        48.144    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2842170943E-13    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4173    -169.7643446        0.2544771896E-01   64.65%  45.656         0.48570E-04        48.109    %
 lbfgs> steps:   4174    -169.7642251        0.2880225141E-01   64.54%  45.561         0.85474E-04        48.062    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4175    -169.7642903        0.1915382542E-01   64.53%  45.568         0.37679E-04        48.071    %
 lbfgs> steps:   4176    -169.7644116        0.3412621577E-01   64.57%  45.639         0.12546E-03        48.126    %
 lbfgs> steps:   4177    -169.7643864        0.2161215003E-01   64.52%  45.589         0.42394E-04        48.096    %
 lbfgs> steps:   4178    -169.7643928        0.2062196892E-01   64.49%  45.569         0.48389E-04        48.090    %
 lbfgs> steps:   4179    -169.7644444        0.1963362194E-01   64.48%  45.575         0.59067E-04        48.099    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4180    -169.7647882        0.4068455701E-01   64.46%  45.778         0.55159E-03        48.301    %
 lbfgs> steps:   4181    -169.7648512        0.4526996643E-01   64.49%  45.720         0.13301E-03        48.245    %
 lbfgs> steps:   4182    -169.7648539        0.2243408846E-01   64.49%  45.653         0.16352E-03        48.174    %
 lbfgs> steps:   4183    -169.7648984        0.2409223065E-01   64.50%  45.663         0.28171E-04        48.174    %
 lbfgs> steps:   4184    -169.7649848        0.1806864451E-01   64.51%  45.680         0.49601E-04        48.189    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4185    -169.7652718        0.1143362452       64.79%  46.345         0.10331E-02        48.699    %
 lbfgs> steps:   4186    -169.7653774        0.3352468334E-01   64.59%  45.787         0.79486E-03        48.280    %
 lbfgs> steps:   4187    -169.7651108        0.3488198682E-01   64.52%  45.677         0.16411E-03        48.178    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4188    -169.7651965        0.1425726202E-01   64.53%  45.685         0.22632E-04        48.189    %
 lbfgs> steps:   4189    -169.7654338        0.4025842823E-01   64.59%  45.805         0.20823E-03        48.292    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4190    -169.7653502        0.1730758076E-01   64.56%  45.733         0.10468E-03        48.237    %
 lbfgs> steps:   4191    -169.7653777        0.1862750230E-01   64.57%  45.741         0.27407E-04        48.245    %
 lbfgs> steps:   4192    -169.7654571        0.1796096353E-01   64.58%  45.768         0.54207E-04        48.269    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4193    -169.7665596        0.4162856993E-01   64.95%  46.498         0.10583E-02        48.893    %
 lbfgs> steps:   4194    -169.7656258        0.7021872562E-01   64.75%  46.027         0.68597E-03        48.432    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4195    -169.7649867        0.5110444147E-01   64.58%  45.688         0.58181E-03        48.137    %
 lbfgs> steps:   4196    -169.7654495        0.1854898287E-01   64.62%  45.763         0.20196E-03        48.231    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4197    -169.7662352        0.5951400456E-01   64.81%  46.200         0.70896E-03        48.618    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.8526512829E-13    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4198    -169.7657935        0.2399443361E-01   64.66%  45.858         0.50299E-03        48.325    %
 lbfgs> steps:   4199    -169.7657523        0.3467542224E-01   64.66%  45.853         0.31507E-04        48.320    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4200    -169.7657825        0.1619051301E-01   64.65%  45.840         0.20268E-04        48.309    %
 rwg> NEB coordinates were saved to xyz file "neb.4200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4200"
tangent vector problem for image        6 WMINUS and WPLUS=    0.2557953849E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       17 WMINUS and WPLUS=    0.2557953849E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4201    -169.7658648        0.6807140108E-01   64.71%  45.966         0.20215E-03        57.207    %
 lbfgs> steps:   4202    -169.7658425        0.4009451372E-01   64.66%  45.868         0.15734E-03        56.979    %
 lbfgs> steps:   4203    -169.7656032        0.4924358454E-01   64.57%  45.829         0.12216E-03        56.432    %
 lbfgs> steps:   4204    -169.7655159        0.5130658412E-01   64.53%  45.815         0.41034E-04        56.244    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4205    -169.7652994        0.5402297950E-01   64.45%  45.779         0.10527E-03        55.708    %
 lbfgs> steps:   4206    -169.7650599        0.5693787983E-01   64.35%  45.735         0.11061E-03        55.119    %
 lbfgs> steps:   4207    -169.7648423        0.5719013393E-01   64.26%  45.696         0.10742E-03        54.576    %
 lbfgs> steps:   4208    -169.7646776        0.5162606282E-01   64.19%  45.664         0.10750E-03        54.077    %
 lbfgs> steps:   4209    -169.7644969        0.4818051551E-01   64.15%  45.635         0.10590E-03        53.607    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4210    -169.7643103        0.4637169636E-01   64.13%  45.611         0.10497E-03        53.171    %
 lbfgs> steps:   4211    -169.7641448        0.4214900829E-01   64.12%  45.591         0.10339E-03        52.759    %
 lbfgs> steps:   4212    -169.7639920        0.3911876912E-01   64.12%  45.579         0.99529E-04        52.379    %
 lbfgs> steps:   4213    -169.7638445        0.3546825595E-01   64.12%  45.571         0.98477E-04        52.052    %
 lbfgs> steps:   4214    -169.7637090        0.3412937431E-01   64.14%  45.576         0.96139E-04        51.790    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4215    -169.7635856        0.3140402060E-01   64.16%  45.586         0.94790E-04        51.545    %
 lbfgs> steps:   4216    -169.7634719        0.2980257347E-01   64.20%  45.602         0.93432E-04        51.319    %
 lbfgs> steps:   4217    -169.7633645        0.2810516201E-01   64.26%  45.621         0.92451E-04        51.116    %
 lbfgs> steps:   4218    -169.7632664        0.2755648322E-01   64.31%  45.647         0.91225E-04        50.922    %
 lbfgs> steps:   4219    -169.7631732        0.2633234811E-01   64.37%  45.674         0.90617E-04        50.766    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.3694822226E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4220    -169.7630902        0.2653163093E-01   64.45%  45.707         0.89600E-04        50.629    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4221    -169.7621428        0.3759692613E-01   65.77%  46.130         0.88949E-03        50.303    %
 lbfgs> steps:   4222    -169.7621355        0.2923849547E-01   65.91%  46.156         0.67452E-04        50.272    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.3979039320E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4223    -169.7620477        0.4181289156E-01   66.24%  46.216         0.13899E-03        50.166    %
 lbfgs> steps:   4224    -169.7620758        0.5359275827E-01   66.33%  46.226         0.11772E-03        49.898    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4225    -169.7622390        0.7447337173E-01   66.02%  46.186         0.35404E-03        49.188    %
 lbfgs> steps:   4226    -169.7622438        0.1033673564       65.75%  46.188         0.35280E-03        49.598    %
 lbfgs> steps:   4227    -169.7630625        0.4511264978E-01   65.59%  46.123         0.96227E-04        49.386    %
 lbfgs> steps:   4228    -169.7634167        0.3228540235E-01   65.39%  46.059         0.94060E-04        49.346    %
 lbfgs> steps:   4229    -169.7636707        0.3304210973E-01   65.23%  46.015         0.84135E-04        49.319    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4230    -169.7641994        0.3987906004E-01   65.03%  45.952         0.22315E-03        49.460    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4231    -169.7646240        0.4251787927E-01   64.97%  45.940         0.14176E-03        49.579    %
 lbfgs> steps:   4232    -169.7647904        0.3214905369E-01   64.99%  45.939         0.40720E-04        49.523    %
 lbfgs> steps:   4233    -169.7652152        0.5988563424E-01   65.04%  45.981         0.25952E-03        49.559    %
 lbfgs> steps:   4234    -169.7652795        0.3421261918E-01   65.01%  45.941         0.98780E-04        49.393    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4235    -169.7653985        0.2774757456E-01   65.00%  45.925         0.43412E-04        49.317    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.2842170943E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4236    -169.7656796        0.3041878023E-01   65.01%  45.926         0.87923E-04        49.284    %
 lbfgs> steps:   4237    -169.7667415        0.4605376502E-01   65.18%  46.014         0.40680E-03        49.405    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.4263256415E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4238    -169.7671219        0.7141739093E-01   65.29%  46.032         0.20555E-03        49.390    %
 lbfgs> steps:   4239    -169.7673015        0.3991419814E-01   65.23%  45.996         0.70145E-04        49.300    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4240    -169.7676930        0.3204204224E-01   65.32%  46.012         0.94241E-04        49.273    %
 lbfgs> steps:   4241    -169.7679981        0.3540160740E-01   65.42%  46.029         0.10841E-03        49.216    %
 lbfgs> steps:   4242    -169.7684503        0.4153450929E-01   65.57%  46.077         0.18520E-03        49.107    %
 lbfgs> steps:   4243    -169.7686726        0.4022839526E-01   65.59%  46.094         0.12420E-03        49.007    %
 lbfgs> steps:   4244    -169.7686797        0.3246772152E-01   65.51%  46.068         0.96337E-04        48.974    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4245    -169.7686487        0.3195299561E-01   65.46%  46.064         0.11522E-03        48.953    %
 lbfgs> steps:   4246    -169.7687196        0.2589282782E-01   65.46%  46.067         0.42780E-04        48.956    %
 lbfgs> steps:   4247    -169.7688487        0.2692658246E-01   65.49%  46.092         0.52701E-04        48.974    %
 lbfgs> steps:   4248    -169.7690214        0.2827894317E-01   65.55%  46.130         0.68302E-04        49.018    %
 lbfgs> steps:   4249    -169.7692583        0.2925452927E-01   65.64%  46.188         0.90761E-04        49.085    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4250    -169.7694274        0.2460220422E-01   65.69%  46.217         0.52104E-04        49.112    %
 lbfgs> steps:   4251    -169.7696539        0.2690491717E-01   65.78%  46.288         0.92826E-04        49.170    %
 lbfgs> steps:   4252    -169.7697577        0.2762005389E-01   65.81%  46.313         0.45259E-04        49.180    %
 lbfgs> steps:   4253    -169.7697780        0.2147987001E-01   65.79%  46.302         0.35499E-04        49.160    %
 lbfgs> steps:   4254    -169.7698813        0.2312717130E-01   65.82%  46.346         0.62260E-04        49.180    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4255    -169.7699689        0.2144178432E-01   65.85%  46.380         0.35350E-04        49.198    %
 lbfgs> steps:   4256    -169.7701993        0.2468469109E-01   65.96%  46.491         0.99936E-04        49.267    %
 lbfgs> steps:   4257    -169.7703875        0.2830565377E-01   66.04%  46.581         0.82068E-04        49.330    %
 lbfgs> steps:   4258    -169.7705056        0.2002451979E-01   66.07%  46.613         0.45639E-04        49.356    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4259    -169.7708043        0.4211892074E-01   66.26%  46.844         0.21181E-03        49.541    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4260    -169.7707516        0.2860437317E-01   66.12%  46.698         0.10028E-03        49.431    %
 lbfgs> steps:   4261    -169.7706845        0.3000314856E-01   66.04%  46.623         0.58577E-04        49.378    %
 lbfgs> steps:   4262    -169.7707190        0.2247442833E-01   66.02%  46.616         0.16526E-04        49.375    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4263    -169.7707895        0.6603249243E-01   66.10%  46.762         0.19895E-03        49.508    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4264    -169.7708695        0.3123379405E-01   66.00%  46.644         0.10219E-03        49.410    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4265    -169.7708058        0.2385316017E-01   65.92%  46.577         0.50833E-04        49.358    %
 lbfgs> steps:   4266    -169.7708811        0.1657251672E-01   65.92%  46.591         0.37314E-04        49.374    %
 lbfgs> steps:   4267    -169.7711027        0.3677103540E-01   65.94%  46.686         0.16640E-03        49.470    %
 lbfgs> steps:   4268    -169.7711230        0.2989246673E-01   65.87%  46.644         0.39725E-04        49.440    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4269    -169.7710101        0.4102366228E-01   65.58%  46.493         0.19027E-03        49.330    %
tangent vector problem for image      479 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4270    -169.7711367        0.2970024614E-01   65.55%  46.494         0.59178E-04        49.343    %
 lbfgs> steps:   4271    -169.7713005        0.3211959465E-01   65.52%  46.511         0.11457E-03        49.385    %
 lbfgs> steps:   4272    -169.7713566        0.2900863042E-01   65.42%  46.480         0.87550E-04        49.379    %
 lbfgs> steps:   4273    -169.7718090        0.3942549709E-01   65.25%  46.488         0.47598E-03        49.547    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4274    -169.7721943        0.3935435491E-01   65.22%  46.532         0.31903E-03        49.716    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4275    -169.7723754        0.3816877928E-01   65.23%  46.495         0.68072E-04        49.692    %
 lbfgs> steps:   4276    -169.7727696        0.4085312210E-01   65.22%  46.433         0.24268E-03        49.611    %
 lbfgs> steps:   4277    -169.7726583        0.5910746746E-01   65.25%  46.389         0.25359E-03        49.457    %
 lbfgs> steps:   4278    -169.7728530        0.3136647659E-01   65.24%  46.344         0.82769E-04        49.464    %
 lbfgs> steps:   4279    -169.7728419        0.3203621365E-01   65.27%  46.329         0.92598E-04        49.473    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4280    -169.7728708        0.2120257816E-01   65.27%  46.317         0.27105E-04        49.456    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4281    -169.7728877        0.2663477918E-01   65.28%  46.321         0.35889E-04        49.446    %
 lbfgs> steps:   4282    -169.7728955        0.2228514199E-01   65.28%  46.322         0.23602E-04        49.442    %
 lbfgs> steps:   4283    -169.7728763        0.3251450451E-01   65.31%  46.374         0.10923E-03        49.426    %
 lbfgs> steps:   4284    -169.7729355        0.2146271114E-01   65.30%  46.355         0.23329E-04        49.420    %
tangent vector problem for image      479 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4285    -169.7729734        0.2954422006E-01   65.30%  46.345         0.59844E-04        49.402    %
 lbfgs> steps:   4286    -169.7730082        0.2717409585E-01   65.30%  46.343         0.42887E-04        49.387    %
 lbfgs> steps:   4287    -169.7730134        0.4664843256E-01   65.32%  46.382         0.36940E-03        49.308    %
 lbfgs> steps:   4288    -169.7731640        0.2749136609E-01   65.31%  46.351         0.61191E-04        49.307    %
 lbfgs> steps:   4289    -169.7731985        0.2203307679E-01   65.31%  46.337         0.41642E-04        49.312    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4290    -169.7732511        0.2292003747E-01   65.33%  46.339         0.50984E-04        49.311    %
 lbfgs> steps:   4291    -169.7733532        0.2542007981E-01   65.37%  46.359         0.15112E-03        49.313    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4292    -169.7733811        0.3512254284E-01   65.39%  46.367         0.87417E-04        49.315    %
 lbfgs> steps:   4293    -169.7734219        0.2342665626E-01   65.38%  46.353         0.28158E-04        49.310    %
 lbfgs> steps:   4294    -169.7734304        0.2992957418E-01   65.38%  46.351         0.48392E-04        49.311    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4295    -169.7734515        0.2121739429E-01   65.37%  46.342         0.22333E-04        49.307    %
 lbfgs> steps:   4296    -169.7734450        0.2714304036E-01   65.36%  46.343         0.44441E-04        49.308    %
 lbfgs> steps:   4297    -169.7734582        0.2073738084E-01   65.36%  46.342         0.17960E-04        49.306    %
 lbfgs> steps:   4298    -169.7734437        0.3040708989E-01   65.37%  46.362         0.48048E-04        49.315    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4299    -169.7734648        0.2245962347E-01   65.36%  46.358         0.21840E-04        49.311    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4300    -169.7734433        0.2934807627E-01   65.35%  46.365         0.58019E-04        49.307    %
 rwg> NEB coordinates were saved to xyz file "neb.4300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4300"
 lbfgs> steps:   4301    -169.7734624        0.3591525729E-01   65.35%  46.369         0.23175E-04        58.407    %
 lbfgs> steps:   4302    -169.7733164        0.5374456410E-01   65.34%  46.398         0.91756E-04        58.274    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4303    -169.7734011        0.4025725964E-01   65.32%  46.375         0.19249E-04        58.241    %
 lbfgs> steps:   4304    -169.7733546        0.4562025457E-01   65.28%  46.333         0.40062E-04        58.098    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4305    -169.7733290        0.4074417247E-01   65.24%  46.313         0.39617E-04        57.921    %
 lbfgs> steps:   4306    -169.7729576        0.4620541747E-01   65.01%  46.261         0.23336E-03        56.782    %
 lbfgs> steps:   4307    -169.7726150        0.4009329070E-01   64.74%  46.188         0.20546E-03        55.525    %
 lbfgs> steps:   4308    -169.7721766        0.5868845284E-01   64.51%  46.098         0.24754E-03        53.777    %
 lbfgs> steps:   4309    -169.7722481        0.4493265123E-01   64.49%  46.021         0.16350E-03        52.803    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4310    -169.7723981        0.4856140102E-01   64.57%  45.983         0.20244E-03        52.216    %
 lbfgs> steps:   4311    -169.7726823        0.4697332623E-01   64.62%  46.031         0.23015E-03        52.187    %
 lbfgs> steps:   4312    -169.7730327        0.3888947092E-01   64.66%  46.018         0.95710E-04        52.273    %
 lbfgs> steps:   4313    -169.7733372        0.3547792526E-01   64.71%  45.988         0.12684E-03        52.582    %
 lbfgs> steps:   4314    -169.7733585        0.4189269474E-01   64.73%  45.978         0.10974E-03        52.463    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4315    -169.7733543        0.2764663419E-01   64.72%  45.954         0.66391E-04        52.259    %
 lbfgs> steps:   4316    -169.7732048        0.3456679575E-01   64.76%  45.967         0.91405E-04        51.976    %
 lbfgs> steps:   4317    -169.7732492        0.2112314221E-01   64.77%  45.968         0.21498E-04        51.906    %
 lbfgs> steps:   4318    -169.7732422        0.3752908661E-01   64.83%  46.003         0.58828E-04        51.743    %
 lbfgs> steps:   4319    -169.7732283        0.3127421104E-01   64.84%  46.007         0.30524E-04        51.630    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4320    -169.7728717        0.4246332274E-01   64.97%  46.065         0.23618E-03        50.886    %
 lbfgs> steps:   4321    -169.7729247        0.2967523772E-01   65.00%  46.074         0.67843E-04        50.742    %
 lbfgs> steps:   4322    -169.7728940        0.3288516077E-01   65.09%  46.108         0.11875E-03        50.538    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4323    -169.7728978        0.2614315867E-01   65.12%  46.116         0.50254E-04        50.441    %
 lbfgs> steps:   4324    -169.7727794        0.3596768077E-01   65.33%  46.184         0.19516E-03        50.116    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4325    -169.7728700        0.2578197355E-01   65.24%  46.150         0.55437E-04        50.175    %
 lbfgs> steps:   4326    -169.7729134        0.2492534734E-01   65.20%  46.130         0.44428E-04        50.184    %
 lbfgs> steps:   4327    -169.7729253        0.2325779661E-01   65.20%  46.128         0.34288E-04        50.145    %
 lbfgs> steps:   4328    -169.7728856        0.2411285075E-01   65.24%  46.158         0.13060E-03        49.991    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4329    -169.7728901        0.2574358890E-01   65.29%  46.189         0.61700E-04        49.933    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4330    -169.7729244        0.2438894395E-01   65.34%  46.205         0.32200E-04        49.910    %
 lbfgs> steps:   4331    -169.7729069        0.3936827157E-01   65.86%  46.475         0.35629E-03        49.718    %
 lbfgs> steps:   4332    -169.7728942        0.5519249481E-01   65.71%  46.372         0.10756E-03        49.725    %
 lbfgs> steps:   4333    -169.7730681        0.2131572135E-01   65.56%  46.288         0.98908E-04        49.765    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4334    -169.7730812        0.2292771678E-01   65.60%  46.313         0.37267E-04        49.743    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4335    -169.7731034        0.1736717518E-01   65.62%  46.324         0.26641E-04        49.721    %
 lbfgs> steps:   4336    -169.7731299        0.2055034914E-01   65.70%  46.367         0.72022E-04        49.671    %
 lbfgs> steps:   4337    -169.7731480        0.2157445423E-01   65.73%  46.395         0.66946E-04        49.619    %
 lbfgs> steps:   4338    -169.7731492        0.2972495485E-01   65.80%  46.470         0.16893E-03        49.503    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5684341886E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       21 WMINUS and WPLUS=    0.5684341886E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4339    -169.7731720        0.2384587452E-01   65.77%  46.469         0.58680E-04        49.460    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4340    -169.7731793        0.2171081251E-01   65.73%  46.454         0.33973E-04        49.444    %
 lbfgs> steps:   4341    -169.7731699        0.2221820820E-01   65.67%  46.444         0.67725E-04        49.417    %
 lbfgs> steps:   4342    -169.7731485        0.2721002195E-01   65.64%  46.440         0.63455E-04        49.417    %
 lbfgs> steps:   4343    -169.7731821        0.2194924268E-01   65.64%  46.432         0.20939E-04        49.429    %
 lbfgs> steps:   4344    -169.7732184        0.2837329196E-01   65.68%  46.439         0.90154E-04        49.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4345    -169.7732348        0.1931519029E-01   65.66%  46.429         0.27806E-04        49.488    %
 lbfgs> steps:   4346    -169.7732303        0.2123260800E-01   65.65%  46.427         0.23621E-04        49.478    %
 lbfgs> steps:   4347    -169.7732378        0.1775185515E-01   65.65%  46.429         0.16240E-04        49.488    %
 lbfgs> steps:   4348    -169.7732222        0.2182487320E-01   65.67%  46.468         0.67229E-04        49.538    %
 lbfgs> steps:   4349    -169.7732190        0.1716525745E-01   65.66%  46.470         0.26420E-04        49.531    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4350    -169.7732163        0.1951353467E-01   65.66%  46.472         0.33870E-04        49.516    %
 lbfgs> steps:   4351    -169.7732092        0.1779599462E-01   65.67%  46.490         0.24903E-04        49.525    %
 lbfgs> steps:   4352    -169.7731061        0.2325695822E-01   65.72%  46.639         0.15021E-03        49.603    %
 lbfgs> steps:   4353    -169.7731348        0.2140993006E-01   65.73%  46.635         0.25453E-04        49.600    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4354    -169.7731786        0.2588019798E-01   65.73%  46.573         0.80950E-04        49.559    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4355    -169.7731782        0.1808105142E-01   65.74%  46.599         0.42322E-04        49.576    %
 lbfgs> steps:   4356    -169.7731471        0.1951002870E-01   65.77%  46.650         0.62122E-04        49.606    %
 lbfgs> steps:   4357    -169.7731255        0.2012240615E-01   65.79%  46.683         0.42262E-04        49.622    %
 lbfgs> steps:   4358    -169.7728682        0.3268716169E-01   65.94%  46.959         0.28713E-03        49.762    %
 lbfgs> steps:   4359    -169.7729609        0.3786369934E-01   65.88%  46.814         0.12806E-03        49.651    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4360    -169.7731132        0.2148490199E-01   65.77%  46.645         0.16460E-03        49.547    %
 lbfgs> steps:   4361    -169.7731247        0.1891234711E-01   65.76%  46.640         0.20508E-04        49.545    %
 lbfgs> steps:   4362    -169.7731111        0.1688510949E-01   65.79%  46.681         0.43587E-04        49.571    %
 lbfgs> steps:   4363    -169.7730889        0.1717657140E-01   65.83%  46.734         0.49261E-04        49.599    %
 lbfgs> steps:   4364    -169.7730857        0.1558815102E-01   65.85%  46.754         0.15753E-04        49.609    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4365    -169.7730438        0.1960695013E-01   65.93%  46.857         0.76639E-04        49.659    %
 lbfgs> steps:   4366    -169.7730269        0.1954633002E-01   65.96%  46.886         0.39113E-04        49.659    %
 lbfgs> steps:   4367    -169.7730028        0.1631533469E-01   65.99%  46.926         0.34998E-04        49.669    %
 lbfgs> steps:   4368    -169.7729437        0.2110025448E-01   66.05%  47.006         0.62932E-04        49.694    %
 lbfgs> steps:   4369    -169.7729374        0.1975219354E-01   66.02%  46.980         0.24721E-04        49.666    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4370    -169.7729175        0.1779400542E-01   66.02%  46.993         0.22854E-04        49.661    %
 lbfgs> steps:   4371    -169.7728172        0.2069567313E-01   66.06%  47.069         0.88866E-04        49.660    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4372    -169.7727767        0.2062168331E-01   66.06%  47.082         0.34566E-04        49.646    %
 lbfgs> steps:   4373    -169.7727501        0.1755902625E-01   66.05%  47.092         0.24314E-04        49.637    %
 lbfgs> steps:   4374    -169.7722445        0.3881702843E-01   66.10%  47.310         0.29327E-03        49.597    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4375    -169.7725797        0.2349768796E-01   66.02%  47.125         0.18116E-03        49.577    %
 lbfgs> steps:   4376    -169.7726969        0.2671238625E-01   65.99%  47.049         0.96992E-04        49.584    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4377    -169.7726937        0.1599506435E-01   65.99%  47.051         0.16938E-04        49.575    %
 lbfgs> steps:   4378    -169.7723546        0.4470410725E-01   66.02%  47.168         0.15930E-03        49.560    %
 lbfgs> steps:   4379    -169.7726225        0.1950388271E-01   65.98%  47.074         0.11537E-03        49.564    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4380    -169.7726129        0.2543211852E-01   65.98%  47.067         0.22152E-04        49.567    %
 lbfgs> steps:   4381    -169.7726279        0.1506031267E-01   65.97%  47.061         0.80464E-05        49.562    %
 lbfgs> steps:   4382    -169.7725549        0.2782956605E-01   65.98%  47.091         0.39526E-04        49.557    %
 lbfgs> steps:   4383    -169.7726059        0.1540337841E-01   65.98%  47.072         0.25912E-04        49.559    %
 lbfgs> steps:   4384    -169.7726099        0.2030582994E-01   65.98%  47.072         0.19802E-04        49.565    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4385    -169.7726036        0.1502152596E-01   65.98%  47.075         0.84949E-05        49.562    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.3126388037E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=    0.3126388037E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4386    -169.7724774        0.3056156650E-01   65.99%  47.119         0.59748E-04        49.550    %
 lbfgs> steps:   4387    -169.7725267        0.1939507057E-01   65.98%  47.105         0.24099E-04        49.551    %
 lbfgs> steps:   4388    -169.7724824        0.2626817696E-01   65.98%  47.113         0.61582E-04        49.557    %
 lbfgs> steps:   4389    -169.7724582        0.1718529758E-01   65.97%  47.117         0.23987E-04        49.542    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4390    -169.7723243        0.2762095943E-01   65.96%  47.142         0.63310E-04        49.515    %
tangent vector problem for image      479 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4391    -169.7723381        0.1854339302E-01   65.95%  47.137         0.23599E-04        49.514    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4392    -169.7722302        0.2457923680E-01   65.95%  47.161         0.74598E-04        49.519    %
 lbfgs> steps:   4393    -169.7722162        0.1390567701E-01   65.94%  47.154         0.31376E-04        49.498    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.1421085472E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4394    -169.7721728        0.2369366541E-01   65.93%  47.161         0.53374E-04        49.477    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.5684341886E-13    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4395    -169.7721618        0.1645610724E-01   65.93%  47.163         0.25715E-04        49.480    %
 lbfgs> steps:   4396    -169.7721070        0.2015406955E-01   65.94%  47.180         0.35391E-04        49.485    %
 lbfgs> steps:   4397    -169.7721030        0.1414159052E-01   65.93%  47.176         0.20356E-04        49.474    %
 lbfgs> steps:   4398    -169.7720579        0.1759006739E-01   65.93%  47.184         0.49877E-04        49.454    %
 lbfgs> steps:   4399    -169.7720145        0.1626786963E-01   65.93%  47.192         0.36798E-04        49.443    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4400    -169.7718550        0.2232344414E-01   65.95%  47.240         0.94287E-04        49.437    %
 rwg> NEB coordinates were saved to xyz file "neb.4400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4400"
 lbfgs> steps:   4401    -169.7718724        0.3915662975E-01   65.95%  47.239         0.12057E-04        63.183    %
 lbfgs> steps:   4402    -169.7718618        0.6297608593E-01   65.94%  47.208         0.14192E-03        63.060    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4403    -169.7719033        0.4639994603E-01   65.92%  47.205         0.77612E-04        63.068    %
 lbfgs> steps:   4404    -169.7719086        0.4221793426E-01   65.83%  47.133         0.39416E-04        62.955    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4405    -169.7718596        0.4125368991E-01   65.70%  47.034         0.54287E-04        62.720    %
 lbfgs> steps:   4406    -169.7716713        0.4149828818E-01   65.27%  46.768         0.17849E-03        61.810    %
 lbfgs> steps:   4407    -169.7715987        0.3944523872E-01   65.14%  46.691         0.53358E-04        61.501    %
 lbfgs> steps:   4408    -169.7708171        0.5731253580E-01   64.36%  46.249         0.44576E-03        58.823    %
 lbfgs> steps:   4409    -169.7707998        0.4941322516E-01   64.29%  46.197         0.61309E-04        58.489    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4410    -169.7703822        0.5518511157E-01   64.05%  45.935         0.39344E-03        56.767    %
 lbfgs> steps:   4411    -169.7702643        0.5275954091E-01   64.07%  45.793         0.25363E-03        56.423    %
 lbfgs> steps:   4412    -169.7703600        0.4099733213E-01   64.13%  45.733         0.22556E-03        56.293    %
 lbfgs> steps:   4413    -169.7703313        0.5770171769E-01   64.16%  45.860         0.30926E-03        55.440    %
 lbfgs> steps:   4414    -169.7706529        0.3720855473E-01   64.01%  45.970         0.14328E-03        55.047    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4415    -169.7709022        0.3412125907E-01   63.97%  46.048         0.14023E-03        55.047    %
 lbfgs> steps:   4416    -169.7711623        0.4309778271E-01   64.04%  46.184         0.17469E-03        55.357    %
 lbfgs> steps:   4417    -169.7712867        0.2869898868E-01   64.04%  46.175         0.69514E-04        55.182    %
 lbfgs> steps:   4418    -169.7713093        0.3300720040E-01   64.06%  46.175         0.10978E-03        54.860    %
 lbfgs> steps:   4419    -169.7712336        0.4816129574E-01   64.15%  46.132         0.43513E-03        54.144    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4420    -169.7713004        0.4432909451E-01   64.28%  46.045         0.15362E-03        54.131    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1989519660E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      486 WMINUS and WPLUS=    0.1989519660E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4421    -169.7713958        0.2582799575E-01   64.17%  46.040         0.89939E-04        54.065    %
 lbfgs> steps:   4422    -169.7714195        0.2607119795E-01   64.12%  46.053         0.70012E-04        53.978    %
 lbfgs> steps:   4423    -169.7714400        0.2086307228E-01   64.14%  46.042         0.45660E-04        53.920    %
 lbfgs> steps:   4424    -169.7714647        0.2506312827E-01   64.24%  46.050         0.13103E-03        53.759    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4425    -169.7714811        0.2443793427E-01   64.26%  46.080         0.75530E-04        53.637    %
 lbfgs> steps:   4426    -169.7715197        0.2519131212E-01   64.30%  46.142         0.10548E-03        53.465    %
 lbfgs> steps:   4427    -169.7715744        0.2482993004E-01   64.31%  46.233         0.10153E-03        53.361    %
 lbfgs> steps:   4428    -169.7715994        0.3104739252E-01   64.33%  46.392         0.14613E-03        53.389    %
 lbfgs> steps:   4429    -169.7716578        0.2904594846E-01   64.31%  46.401         0.72796E-04        53.482    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4430    -169.7717043        0.2216425957E-01   64.29%  46.358         0.58486E-04        53.516    %
 lbfgs> steps:   4431    -169.7717344        0.2475604985E-01   64.30%  46.372         0.65441E-04        53.602    %
 lbfgs> steps:   4432    -169.7717621        0.2103371340E-01   64.32%  46.382         0.21881E-04        53.608    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4433    -169.7717926        0.2751977109E-01   64.38%  46.428         0.57765E-04        53.628    %
tangent vector problem for image       21 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4434    -169.7718205        0.2396113029E-01   64.41%  46.456         0.44689E-04        53.641    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4435    -169.7718312        0.2679932656E-01   64.56%  46.604         0.18852E-03        53.739    %
 lbfgs> steps:   4436    -169.7718420        0.2832767737E-01   64.59%  46.634         0.52395E-04        53.759    %
 lbfgs> steps:   4437    -169.7718665        0.2402882154E-01   64.59%  46.623         0.17171E-04        53.752    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4438    -169.7717043        0.4316701383E-01   64.73%  46.778         0.26468E-03        53.852    %
 lbfgs> steps:   4439    -169.7718388        0.2783472035E-01   64.63%  46.647         0.12984E-03        53.768    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4440    -169.7718913        0.2000422818E-01   64.59%  46.600         0.67568E-04        53.734    %
 lbfgs> steps:   4441    -169.7719005        0.1758352556E-01   64.63%  46.634         0.50642E-04        53.755    %
 lbfgs> steps:   4442    -169.7718820        0.2758630563E-01   64.73%  46.729         0.13235E-03        53.817    %
 lbfgs> steps:   4443    -169.7718717        0.2416858961E-01   64.74%  46.733         0.42115E-04        53.826    %
 lbfgs> steps:   4444    -169.7717383        0.3131346891E-01   64.85%  46.809         0.21269E-03        53.944    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4445    -169.7716907        0.2775447801E-01   64.87%  46.817         0.79749E-04        53.973    %
 lbfgs> steps:   4446    -169.7717132        0.2030492854E-01   64.82%  46.776         0.44966E-04        53.921    %
 lbfgs> steps:   4447    -169.7716352        0.2378521899E-01   64.83%  46.773         0.67550E-04        53.915    %
 lbfgs> steps:   4448    -169.7716237        0.1947359973E-01   64.81%  46.756         0.21778E-04        53.887    %
 lbfgs> steps:   4449    -169.7715381        0.2560631220E-01   64.83%  46.758         0.71916E-04        53.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4450    -169.7715163        0.2241568939E-01   64.83%  46.746         0.27258E-04        53.839    %
 lbfgs> steps:   4451    -169.7714368        0.2442029808E-01   64.80%  46.718         0.79450E-04        53.762    %
 lbfgs> steps:   4452    -169.7714167        0.2406723289E-01   64.79%  46.708         0.36742E-04        53.737    %
 lbfgs> steps:   4453    -169.7714183        0.2196820140E-01   64.78%  46.691         0.54524E-04        53.714    %
 lbfgs> steps:   4454    -169.7714559        0.2412799282E-01   64.78%  46.692         0.53596E-04        53.738    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4455    -169.7714954        0.1950684649E-01   64.79%  46.696         0.33950E-04        53.758    %
 lbfgs> steps:   4456    -169.7715275        0.1980432624E-01   64.80%  46.715         0.47887E-04        53.793    %
 lbfgs> steps:   4457    -169.7715381        0.1564433223E-01   64.81%  46.723         0.19863E-04        53.805    %
 lbfgs> steps:   4458    -169.7715247        0.1762090484E-01   64.84%  46.739         0.28852E-04        53.814    %
 lbfgs> steps:   4459    -169.7715301        0.1355334912E-01   64.84%  46.746         0.72826E-05        53.817    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4460    -169.7715207        0.1852327586E-01   64.88%  46.783         0.22932E-04        53.838    %
 lbfgs> steps:   4461    -169.7715150        0.1658502266E-01   64.90%  46.801         0.13249E-04        53.847    %
 lbfgs> steps:   4462    -169.7714191        0.2545699407E-01   65.02%  46.940         0.85111E-04        53.912    %
 lbfgs> steps:   4463    -169.7714495        0.1677855218E-01   64.99%  46.909         0.21949E-04        53.897    %
 lbfgs> steps:   4464    -169.7714566        0.1535987819E-01   64.97%  46.891         0.15423E-04        53.888    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4465    -169.7714429        0.1406666789E-01   64.99%  46.910         0.12776E-04        53.897    %
 lbfgs> steps:   4466    -169.7713254        0.1919081075E-01   65.11%  47.056         0.87450E-04        53.965    %
 lbfgs> steps:   4467    -169.7713149        0.1619724768E-01   65.10%  47.047         0.22629E-04        53.959    %
 lbfgs> steps:   4468    -169.7712829        0.1872501989E-01   65.08%  47.041         0.36844E-04        53.950    %
 lbfgs> steps:   4469    -169.7712537        0.1704499849E-01   65.06%  47.031         0.29394E-04        53.939    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4470    -169.7711338        0.1936219874E-01   65.06%  47.078         0.68620E-04        53.948    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.5115907697E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4471    -169.7711089        0.1831516761E-01   65.08%  47.091         0.22100E-04        53.959    %
 lbfgs> steps:   4472    -169.7710971        0.1869076223E-01   65.10%  47.099         0.32452E-04        53.979    %
 lbfgs> steps:   4473    -169.7710486        0.1862552703E-01   65.10%  47.104         0.31231E-04        53.986    %
 lbfgs> steps:   4474    -169.7709368        0.1722779787E-01   65.10%  47.123         0.58817E-04        53.998    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4475    -169.7706106        0.2433524450E-01   65.11%  47.192         0.15412E-03        54.030    %
 lbfgs> steps:   4476    -169.7704071        0.2744466991E-01   65.11%  47.208         0.97594E-04        54.041    %
 lbfgs> steps:   4477    -169.7704623        0.2332723553E-01   65.06%  47.148         0.40148E-04        54.019    %
tangent vector problem for image       21 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4478    -169.7704634        0.2303568236E-01   65.00%  47.081         0.49418E-04        53.994    %
 lbfgs> steps:   4479    -169.7704240        0.1753371595E-01   64.97%  47.063         0.23549E-04        53.986    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4480    -169.7703687        0.1729050156E-01   64.97%  47.065         0.26366E-04        53.989    %
 lbfgs> steps:   4481    -169.7702404        0.1852668404E-01   64.97%  47.067         0.54916E-04        53.995    %
 lbfgs> steps:   4482    -169.7698415        0.2609814918E-01   64.91%  47.054         0.15191E-03        54.001    %
 lbfgs> steps:   4483    -169.7695886        0.3100313841E-01   64.84%  47.014         0.88869E-04        53.974    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       13 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4484    -169.7695986        0.2712583657E-01   64.78%  46.962         0.36383E-04        53.930    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4485    -169.7695191        0.2330774014E-01   64.68%  46.883         0.57484E-04        53.859    %
 lbfgs> steps:   4486    -169.7694835        0.2034168426E-01   64.64%  46.850         0.25964E-04        53.834    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4487    -169.7694827        0.1792772026E-01   64.64%  46.843         0.12851E-04        53.830    %
 lbfgs> steps:   4488    -169.7694733        0.1827264404E-01   64.65%  46.841         0.28311E-04        53.830    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.3126388037E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4489    -169.7694461        0.1663025911E-01   64.64%  46.832         0.21026E-04        53.819    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4490    -169.7694045        0.1537290508E-01   64.63%  46.827         0.28542E-04        53.806    %
 lbfgs> steps:   4491    -169.7693081        0.1757355136E-01   64.63%  46.835         0.57014E-04        53.781    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4492    -169.7692713        0.1926721311E-01   64.65%  46.848         0.24626E-04        53.778    %
 lbfgs> steps:   4493    -169.7692778        0.1594364301E-01   64.66%  46.855         0.13591E-04        53.786    %
 lbfgs> steps:   4494    -169.7692283        0.2116073370E-01   64.73%  46.906         0.51341E-04        53.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4495    -169.7692436        0.1613725866E-01   64.73%  46.898         0.14284E-04        53.811    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.3126388037E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4496    -169.7692472        0.1462691115E-01   64.73%  46.896         0.15774E-04        53.811    %
 lbfgs> steps:   4497    -169.7692298        0.1394269744E-01   64.74%  46.912         0.20135E-04        53.816    %
 lbfgs> steps:   4498    -169.7691753        0.1763834978E-01   64.79%  46.960         0.40058E-04        53.828    %
 lbfgs> steps:   4499    -169.7691622        0.1386895863E-01   64.80%  46.976         0.12598E-04        53.833    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4500    -169.7691048        0.1919465560E-01   64.85%  47.027         0.33487E-04        53.847    %
 rwg> NEB coordinates were saved to xyz file "neb.4500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4500"
 lbfgs> steps:   4501    -169.7691094        0.4835755387E-01   64.85%  47.015         0.16363E-04        65.171    %
 lbfgs> steps:   4502    -169.7689750        0.5646183393E-01   64.87%  47.026         0.58726E-04        65.104    %
 lbfgs> steps:   4503    -169.7690621        0.5526495383E-01   64.69%  46.899         0.91911E-04        64.901    %
 lbfgs> steps:   4504    -169.7691711        0.5719822816E-01   64.39%  46.674         0.14555E-03        64.607    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4505    -169.7691965        0.5151289755E-01   64.27%  46.585         0.46823E-04        64.453    %
 lbfgs> steps:   4506    -169.7691227        0.4887142831E-01   64.24%  46.563         0.45437E-04        64.186    %
 lbfgs> steps:   4507    -169.7690308        0.4735213860E-01   64.25%  46.578         0.48722E-04        63.947    %
 lbfgs> steps:   4508    -169.7689090        0.4699489131E-01   64.25%  46.591         0.57713E-04        63.591    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4509    -169.7687402        0.4516709572E-01   64.23%  46.588         0.71276E-04        63.087    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4510    -169.7685317        0.4594417937E-01   64.18%  46.583         0.83949E-04        62.469    %
 lbfgs> steps:   4511    -169.7683354        0.4436177782E-01   64.16%  46.575         0.82226E-04        61.860    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4512    -169.7681646        0.4489917558E-01   64.15%  46.578         0.80907E-04        61.280    %
 lbfgs> steps:   4513    -169.7679964        0.4269674501E-01   64.13%  46.574         0.79731E-04        60.704    %
 lbfgs> steps:   4514    -169.7678495        0.4466349515E-01   64.13%  46.577         0.79992E-04        60.187    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4515    -169.7677116        0.4202536661E-01   64.13%  46.576         0.78637E-04        59.685    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4516    -169.7675886        0.4213429242E-01   64.14%  46.582         0.81373E-04        59.245    %
 lbfgs> steps:   4517    -169.7674711        0.3916148796E-01   64.16%  46.584         0.79210E-04        58.818    %
 lbfgs> steps:   4518    -169.7673616        0.3811722090E-01   64.20%  46.594         0.83522E-04        58.421    %
 lbfgs> steps:   4519    -169.7672557        0.3485898327E-01   64.25%  46.600         0.81392E-04        58.034    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4520    -169.7671443        0.3439868109E-01   64.30%  46.616         0.85392E-04        57.671    %
 lbfgs> steps:   4521    -169.7670440        0.3130320192E-01   64.37%  46.629         0.81724E-04        57.322    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4522    -169.7669388        0.2949584379E-01   64.47%  46.649         0.87176E-04        56.983    %
 lbfgs> steps:   4523    -169.7660278        0.3921410892E-01   65.60%  46.843         0.68694E-03        54.780    %
 lbfgs> steps:   4524    -169.7660433        0.3107059460E-01   65.61%  46.834         0.19955E-04        54.725    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4525    -169.7659680        0.3913124981E-01   65.51%  46.787         0.58520E-04        54.618    %
 lbfgs> steps:   4526    -169.7660698        0.3212687687E-01   65.33%  46.737         0.69105E-04        54.768    %
 lbfgs> steps:   4527    -169.7660451        0.3513771696E-01   64.85%  46.570         0.13204E-03        54.875    %
 lbfgs> steps:   4528    -169.7659665        0.2326751752E-01   64.52%  46.446         0.96854E-04        54.809    %
 lbfgs> steps:   4529    -169.7656713        0.3644968385E-01   64.32%  46.360         0.15997E-03        54.439    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4530    -169.7654826        0.2958702827E-01   64.16%  46.288         0.13143E-03        54.145    %
 lbfgs> steps:   4531    -169.7651257        0.4484011766E-01   64.09%  46.225         0.22398E-03        53.573    %
 lbfgs> steps:   4532    -169.7652283        0.2722133253E-01   64.13%  46.221         0.23047E-04        53.532    %
 lbfgs> steps:   4533    -169.7653199        0.3144044428E-01   64.30%  46.250         0.62019E-04        53.530    %
 lbfgs> steps:   4534    -169.7652849        0.2644872132E-01   64.35%  46.240         0.79188E-04        53.327    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4535    -169.7651596        0.3944893965E-01   64.84%  46.311         0.25503E-03        52.841    %
 lbfgs> steps:   4536    -169.7652755        0.2665638284E-01   64.77%  46.299         0.52227E-04        52.935    %
 lbfgs> steps:   4537    -169.7653607        0.2113148211E-01   64.68%  46.299         0.59736E-04        53.074    %
 lbfgs> steps:   4538    -169.7655524        0.2575639686E-01   64.66%  46.360         0.15593E-03        53.447    %
 lbfgs> steps:   4539    -169.7655968        0.2172630993E-01   64.70%  46.389         0.38831E-04        53.456    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4540    -169.7656105        0.2482164843E-01   64.75%  46.424         0.48239E-04        53.412    %
 lbfgs> steps:   4541    -169.7656573        0.2665540733E-01   64.84%  46.498         0.84269E-04        53.393    %
 lbfgs> steps:   4542    -169.7657149        0.3485305648E-01   65.02%  46.668         0.17837E-03        53.337    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4543    -169.7658167        0.2650911029E-01   65.08%  46.742         0.89691E-04        53.314    %
 lbfgs> steps:   4544    -169.7659295        0.4104638723E-01   65.15%  46.856         0.14834E-03        53.309    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.1705302566E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      481 WMINUS and WPLUS=    0.1705302566E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4545    -169.7660719        0.4386501681E-01   65.14%  46.908         0.11082E-03        53.295    %
 lbfgs> steps:   4546    -169.7661932        0.7841874304E-01   64.55%  46.973         0.43566E-03        53.199    %
 lbfgs> steps:   4547    -169.7663647        0.6733569546E-01   64.37%  46.801         0.16553E-03        53.223    %
tangent vector problem for image      490 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4548    -169.7665375        0.3161564983E-01   64.54%  46.657         0.17631E-03        53.250    %
 lbfgs> steps:   4549    -169.7665315        0.3070914559E-01   64.77%  46.653         0.12519E-03        53.293    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4550    -169.7666099        0.1870912565E-01   64.74%  46.637         0.28831E-04        53.292    %
 lbfgs> steps:   4551    -169.7667285        0.2729943695E-01   64.78%  46.685         0.56419E-04        53.299    %
 lbfgs> steps:   4552    -169.7668747        0.2826870713E-01   64.82%  46.736         0.68707E-04        53.299    %
 lbfgs> steps:   4553    -169.7679589        0.4982202856E-01   65.20%  47.222         0.59532E-03        53.337    %
 lbfgs> steps:   4554    -169.7680547        0.5742827182E-01   65.14%  47.160         0.95816E-04        53.297    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4555    -169.7679748        0.2710501329E-01   65.08%  47.047         0.12448E-03        53.285    %
 lbfgs> steps:   4556    -169.7682458        0.2944643290E-01   65.16%  47.131         0.10685E-03        53.281    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.2842170943E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4557    -169.7686353        0.2836854404E-01   65.22%  47.229         0.14024E-03        53.260    %
 lbfgs> steps:   4558    -169.7698101        0.5978228421E-01   65.51%  47.713         0.57496E-03        53.194    %
 lbfgs> steps:   4559    -169.7694975        0.4485289333E-01   65.38%  47.402         0.31909E-03        53.171    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4560    -169.7692839        0.3779134318E-01   65.31%  47.259         0.13897E-03        53.158    %
 lbfgs> steps:   4561    -169.7694809        0.2335946711E-01   65.33%  47.284         0.48181E-04        53.148    %
 lbfgs> steps:   4562    -169.7699113        0.3945084595E-01   65.42%  47.409         0.15894E-03        53.137    %
 lbfgs> steps:   4563    -169.7698945        0.3031187754E-01   65.40%  47.343         0.57207E-04        53.127    %
 lbfgs> steps:   4564    -169.7701130        0.3978886092E-01   65.40%  47.252         0.13651E-03        53.077    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4565    -169.7702476        0.3102478321E-01   65.38%  47.212         0.60814E-04        53.044    %
 lbfgs> steps:   4566    -169.7702824        0.2535935355E-01   65.36%  47.185         0.28077E-04        53.040    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4567    -169.7703574        0.2798106190E-01   65.39%  47.188         0.44729E-04        53.070    %
 lbfgs> steps:   4568    -169.7704837        0.2625991567E-01   65.39%  47.172         0.46421E-04        53.065    %
 lbfgs> steps:   4569    -169.7707959        0.2801579486E-01   65.39%  47.162         0.12250E-03        53.048    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4570    -169.7709736        0.3022095918E-01   65.41%  47.183         0.68613E-04        53.062    %
 lbfgs> steps:   4571    -169.7709964        0.2630052195E-01   65.43%  47.188         0.31574E-04        53.089    %
 lbfgs> steps:   4572    -169.7706517        0.4210179883E-01   65.56%  47.408         0.30884E-03        53.251    %
 lbfgs> steps:   4573    -169.7709299        0.3788914135E-01   65.52%  47.268         0.12615E-03        53.196    %
 lbfgs> steps:   4574    -169.7710493        0.1744015290E-01   65.49%  47.209         0.76085E-04        53.158    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4575    -169.7710392        0.1748645539E-01   65.52%  47.245         0.36725E-04        53.183    %
 lbfgs> steps:   4576    -169.7710495        0.1508756908E-01   65.55%  47.275         0.23453E-04        53.203    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4577    -169.7710890        0.2092897314E-01   65.65%  47.384         0.65831E-04        53.269    %
 lbfgs> steps:   4578    -169.7711736        0.2193325727E-01   65.70%  47.408         0.35300E-04        53.290    %
 lbfgs> steps:   4579    -169.7712827        0.2052883297E-01   65.73%  47.409         0.56301E-04        53.298    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4580    -169.7713450        0.1935963871E-01   65.76%  47.423         0.28477E-04        53.310    %
 lbfgs> steps:   4581    -169.7713699        0.1639650645E-01   65.78%  47.442         0.12358E-04        53.323    %
 lbfgs> steps:   4582    -169.7713126        0.7806830011E-01   66.33%  48.026         0.31830E-03        53.658    %
 lbfgs> steps:   4583    -169.7715554        0.2798697982E-01   65.94%  47.596         0.21953E-03        53.426    %
 lbfgs> steps:   4584    -169.7714085        0.2984066843E-01   65.75%  47.406         0.11337E-03        53.303    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4585    -169.7714816        0.1821666505E-01   65.79%  47.448         0.35172E-04        53.332    %
 lbfgs> steps:   4586    -169.7715726        0.3716477441E-01   65.99%  47.664         0.12313E-03        53.469    %
 lbfgs> steps:   4587    -169.7715359        0.2437423347E-01   65.83%  47.491         0.91096E-04        53.362    %
 lbfgs> steps:   4588    -169.7714430        0.3192969224E-01   65.74%  47.412         0.52900E-04        53.309    %
 lbfgs> steps:   4589    -169.7714853        0.1737215513E-01   65.74%  47.419         0.14494E-04        53.314    %
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4590    -169.7706269        0.1118080860       66.02%  47.728         0.19762E-03        53.512    %
 lbfgs> steps:   4591    -169.7715305        0.2508650617E-01   65.79%  47.472         0.15961E-03        53.350    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4592    -169.7714836        0.2597524292E-01   65.74%  47.423         0.37038E-04        53.313    %
 lbfgs> steps:   4593    -169.7715174        0.1269801860E-01   65.76%  47.440         0.15055E-04        53.325    %
 lbfgs> steps:   4594    -169.7715306        0.3384609871E-01   65.83%  47.513         0.45133E-04        53.374    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4595    -169.7715440        0.1695422958E-01   65.78%  47.470         0.28608E-04        53.344    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4596    -169.7715391        0.1896115735E-01   65.78%  47.467         0.14361E-04        53.339    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.1989519660E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1989519660E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4597    -169.7715536        0.1241929534E-01   65.79%  47.477         0.80106E-05        53.346    %
 lbfgs> steps:   4598    -169.7715884        0.2146724712E-01   65.83%  47.523         0.24705E-04        53.378    %
 lbfgs> steps:   4599    -169.7715993        0.1682531192E-01   65.83%  47.528         0.84432E-05        53.379    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4600    -169.7716690        0.3174720057E-01   65.92%  47.657         0.95754E-04        53.452    %
 rwg> NEB coordinates were saved to xyz file "neb.4600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4600"
 lbfgs> steps:   4601    -169.7717000        0.5049682597E-01   65.92%  47.650         0.13287E-04        63.732    %
 lbfgs> steps:   4602    -169.7715235        0.6755639975E-01   65.86%  47.617         0.71181E-04        63.655    %
 lbfgs> steps:   4603    -169.7717209        0.4842992088E-01   65.88%  47.653         0.57279E-04        63.647    %
 lbfgs> steps:   4604    -169.7717153        0.5695312507E-01   65.91%  47.757         0.10337E-03        63.592    %
tangent vector problem for image      480 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4605    -169.7717543        0.5201349852E-01   65.84%  47.728         0.30142E-04        63.471    %
 lbfgs> steps:   4606    -169.7713666        0.7137166310E-01   65.30%  47.623         0.28860E-03        62.262    %
 lbfgs> steps:   4607    -169.7711554        0.7311891378E-01   64.85%  47.626         0.34288E-03        60.918    %
 lbfgs> steps:   4608    -169.7707467        0.6816973850E-01   64.06%  47.602         0.67862E-03        58.798    %
 lbfgs> steps:   4609    -169.7700792        0.1111610739       63.90%  47.594         0.58618E-03        57.740    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4610    -169.7710422        0.4047313318E-01   63.84%  47.502         0.23245E-03        57.618    %
 lbfgs> steps:   4611    -169.7711491        0.3831506170E-01   63.84%  47.412         0.16014E-03        57.462    %
 lbfgs> steps:   4612    -169.7710909        0.4228241687E-01   63.78%  47.300         0.14700E-03        57.093    %
 lbfgs> steps:   4613    -169.7705035        0.7287319752E-01   63.57%  47.062         0.36687E-03        55.842    %
 lbfgs> steps:   4614    -169.7706713        0.4191145870E-01   63.49%  46.940         0.19047E-03        55.219    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4615    -169.7707969        0.3600753289E-01   63.45%  46.864         0.10293E-03        54.832    %
 lbfgs> steps:   4616    -169.7709015        0.3261774623E-01   63.42%  46.787         0.11688E-03        54.512    %
 lbfgs> steps:   4617    -169.7708645        0.4078341500E-01   63.38%  46.697         0.12646E-03        54.215    %
 lbfgs> steps:   4618    -169.7709459        0.2843033973E-01   63.36%  46.673         0.33194E-04        54.163    %
 lbfgs> steps:   4619    -169.7709209        0.4011112267E-01   63.34%  46.636         0.10579E-03        54.084    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4620    -169.7709411        0.3237191253E-01   63.29%  46.582         0.84151E-04        53.920    %
 lbfgs> steps:   4621    -169.7708931        0.3041102977E-01   63.24%  46.488         0.16337E-03        53.643    %
 lbfgs> steps:   4622    -169.7708966        0.2895755485E-01   63.22%  46.450         0.91347E-04        53.533    %
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4623    -169.7709219        0.3055967588E-01   63.20%  46.419         0.14268E-03        53.471    %
 lbfgs> steps:   4624    -169.7709298        0.4098546730E-01   63.17%  46.437         0.15449E-03        53.621    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4625    -169.7710499        0.3406210613E-01   63.15%  46.448         0.85614E-04        53.758    %
 lbfgs> steps:   4626    -169.7711893        0.3080056853E-01   63.12%  46.483         0.14252E-03        53.979    %
 lbfgs> steps:   4627    -169.7712484        0.2795506422E-01   63.13%  46.473         0.76281E-04        53.993    %
 lbfgs> steps:   4628    -169.7712700        0.2206542328E-01   63.15%  46.439         0.60268E-04        53.910    %
 lbfgs> steps:   4629    -169.7712662        0.1960958307E-01   63.17%  46.423         0.44641E-04        53.864    %
tangent vector problem for image        1 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    0.1992566750-319    -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4630    -169.7712618        0.1800976171E-01   63.19%  46.428         0.35511E-04        53.851    %
 lbfgs> steps:   4631    -169.7712588        0.1843395233E-01   63.22%  46.451         0.26165E-04        53.861    %
 lbfgs> steps:   4632    -169.7712371        0.1989807176E-01   63.30%  46.511         0.58772E-04        53.890    %
 lbfgs> steps:   4633    -169.7711730        0.2680095652E-01   63.43%  46.614         0.91029E-04        53.930    %
 lbfgs> steps:   4634    -169.7711599        0.2184573317E-01   63.48%  46.657         0.44794E-04        53.945    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4635    -169.7709609        0.3243804203E-01   63.72%  46.869         0.19299E-03        54.018    %
 lbfgs> steps:   4636    -169.7710296        0.2515340478E-01   63.60%  46.759         0.71010E-04        53.975    %
 lbfgs> steps:   4637    -169.7709952        0.2155993345E-01   63.56%  46.730         0.37538E-04        53.956    %
 lbfgs> steps:   4638    -169.7709372        0.1796918812E-01   63.59%  46.754         0.49725E-04        53.960    %
 lbfgs> steps:   4639    -169.7708655        0.1967164173E-01   63.64%  46.793         0.56860E-04        53.971    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4640    -169.7706904        0.2217649916E-01   63.69%  46.835         0.11522E-03        53.978    %
 lbfgs> steps:   4641    -169.7703403        0.2778600755E-01   63.75%  46.900         0.20867E-03        53.983    %
 lbfgs> steps:   4642    -169.7703809        0.2506920900E-01   63.70%  46.855         0.38247E-04        53.956    %
 lbfgs> steps:   4643    -169.7704810        0.2094132908E-01   63.64%  46.789         0.77357E-04        53.921    %
 lbfgs> steps:   4644    -169.7704097        0.2063719905E-01   63.62%  46.777         0.48708E-04        53.904    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4645    -169.7703201        0.1841400982E-01   63.61%  46.771         0.57056E-04        53.884    %
 lbfgs> steps:   4646    -169.7701101        0.2299205590E-01   63.61%  46.788         0.12045E-03        53.863    %
 lbfgs> steps:   4647    -169.7700465        0.2137930357E-01   63.58%  46.773         0.47616E-04        53.833    %
 lbfgs> steps:   4648    -169.7700814        0.1977267559E-01   63.57%  46.754         0.33435E-04        53.818    %
 lbfgs> steps:   4649    -169.7700628        0.2094806632E-01   63.57%  46.744         0.51853E-04        53.795    %
tangent vector problem for image       19 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4650    -169.7701131        0.2210418018E-01   63.57%  46.738         0.66543E-04        53.768    %
 lbfgs> steps:   4651    -169.7701719        0.1685071590E-01   63.59%  46.741         0.36484E-04        53.769    %
 lbfgs> steps:   4652    -169.7702250        0.1989773376E-01   63.65%  46.765         0.47928E-04        53.805    %
 lbfgs> steps:   4653    -169.7702285        0.1642118833E-01   63.66%  46.771         0.15057E-04        53.807    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4654    -169.7701900        0.1734630971E-01   63.68%  46.781         0.31566E-04        53.809    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4655    -169.7701944        0.1382141943E-01   63.68%  46.788         0.77612E-05        53.808    %
 lbfgs> steps:   4656    -169.7701858        0.1539544399E-01   63.71%  46.811         0.16842E-04        53.810    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4657    -169.7701555        0.1666152923E-01   63.74%  46.840         0.23810E-04        53.809    %
 lbfgs> steps:   4658    -169.7700034        0.2639997222E-01   63.85%  46.971         0.95380E-04        53.787    %
 lbfgs> steps:   4659    -169.7700079        0.2223433435E-01   63.83%  46.946         0.22702E-04        53.778    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4660    -169.7700660        0.1798117845E-01   63.78%  46.878         0.46499E-04        53.784    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4661    -169.7700543        0.1724090768E-01   63.77%  46.870         0.15724E-04        53.780    %
 lbfgs> steps:   4662    -169.7700298        0.1164415731E-01   63.79%  46.890         0.17460E-04        53.775    %
 lbfgs> steps:   4663    -169.7698448        0.2983779700E-01   63.88%  47.001         0.90166E-04        53.747    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4664    -169.7699327        0.1852682370E-01   63.82%  46.929         0.49076E-04        53.752    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4665    -169.7699077        0.2219693560E-01   63.77%  46.878         0.37860E-04        53.734    %
 lbfgs> steps:   4666    -169.7699080        0.1585155993E-01   63.77%  46.875         0.66823E-05        53.730    %
 lbfgs> steps:   4667    -169.7697626        0.3539671091E-01   63.83%  46.939         0.58080E-04        53.722    %
 lbfgs> steps:   4668    -169.7698393        0.1780192986E-01   63.77%  46.882         0.39494E-04        53.712    %
 lbfgs> steps:   4669    -169.7698241        0.2161393224E-01   63.75%  46.865         0.21714E-04        53.711    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4670    -169.7698209        0.1325574256E-01   63.75%  46.868         0.81652E-05        53.707    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4671    -169.7696591        0.3915245513E-01   63.80%  46.924         0.55428E-04        53.702    %
 lbfgs> steps:   4672    -169.7697730        0.1763788286E-01   63.76%  46.883         0.36201E-04        53.702    %
 lbfgs> steps:   4673    -169.7697550        0.2070610475E-01   63.74%  46.863         0.25341E-04        53.702    %
 lbfgs> steps:   4674    -169.7697475        0.1318582827E-01   63.75%  46.868         0.98376E-05        53.699    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4675    -169.7696048        0.3378301624E-01   63.79%  46.917         0.53277E-04        53.689    %
 lbfgs> steps:   4676    -169.7696743        0.1782104363E-01   63.75%  46.882         0.30289E-04        53.689    %
 lbfgs> steps:   4677    -169.7696343        0.2019947337E-01   63.71%  46.854         0.36187E-04        53.685    %
 lbfgs> steps:   4678    -169.7696144        0.1398185519E-01   63.72%  46.857         0.11402E-04        53.679    %
 lbfgs> steps:   4679    -169.7693830        0.3417942102E-01   63.74%  46.903         0.74707E-04        53.654    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4680    -169.7694399        0.2046551326E-01   63.70%  46.863         0.34336E-04        53.652    %
 lbfgs> steps:   4681    -169.7693208        0.2377619750E-01   63.62%  46.809         0.64346E-04        53.644    %
 lbfgs> steps:   4682    -169.7692993        0.1300456549E-01   63.63%  46.816         0.21553E-04        53.631    %
 lbfgs> steps:   4683    -169.7691773        0.3030681320E-01   63.68%  46.870         0.62681E-04        53.611    %
 lbfgs> steps:   4684    -169.7692036        0.1745658532E-01   63.64%  46.830         0.34173E-04        53.613    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4685    -169.7691558        0.1934331115E-01   63.61%  46.810         0.23795E-04        53.611    %
 lbfgs> steps:   4686    -169.7691480        0.1275644823E-01   63.62%  46.818         0.13667E-04        53.604    %
 lbfgs> steps:   4687    -169.7690876        0.1995687510E-01   63.66%  46.854         0.40598E-04        53.592    %
 lbfgs> steps:   4688    -169.7690492        0.1565399089E-01   63.65%  46.848         0.14175E-04        53.585    %
 lbfgs> steps:   4689    -169.7687057        0.2537858627E-01   63.65%  46.861         0.10363E-03        53.548    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4690    -169.7685145        0.2608650271E-01   63.66%  46.879         0.63984E-04        53.527    %
 lbfgs> steps:   4691    -169.7684750        0.1822273086E-01   63.63%  46.844         0.24559E-04        53.514    %
 lbfgs> steps:   4692    -169.7683955        0.2255864287E-01   63.59%  46.797         0.37625E-04        53.498    %
 lbfgs> steps:   4693    -169.7683051        0.2082406549E-01   63.57%  46.775         0.28051E-04        53.483    %
 lbfgs> steps:   4694    -169.7680326        0.1851354179E-01   63.49%  46.712         0.81263E-04        53.436    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4695    -169.7680267        0.1695161359E-01   63.48%  46.703         0.12792E-04        53.438    %
 lbfgs> steps:   4696    -169.7680950        0.1804965983E-01   63.51%  46.713         0.26233E-04        53.456    %
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4697    -169.7681113        0.1865088853E-01   63.53%  46.713         0.39940E-04        53.482    %
 lbfgs> steps:   4698    -169.7680643        0.2609446295E-01   63.53%  46.720         0.66327E-04        53.520    %
 lbfgs> steps:   4699    -169.7680797        0.1456581635E-01   63.53%  46.709         0.25071E-04        53.504    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4700    -169.7680656        0.1928461254E-01   63.54%  46.715         0.19971E-04        53.499    %
 rwg> NEB coordinates were saved to xyz file "neb.4700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4700"
 lbfgs> steps:   4701    -169.7680601        0.3755537846E-01   63.54%  46.716         0.65245E-05        59.395    %
 lbfgs> steps:   4702    -169.7679914        0.4317837123E-01   63.55%  46.724         0.27480E-04        59.371    %
 lbfgs> steps:   4703    -169.7679848        0.4021692551E-01   63.53%  46.711         0.13583E-04        59.330    %
 lbfgs> steps:   4704    -169.7678727        0.4459984845E-01   63.44%  46.658         0.49559E-04        59.153    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4705    -169.7677640        0.4223838122E-01   63.36%  46.609         0.34519E-04        58.981    %
 lbfgs> steps:   4706    -169.7668211        0.5228879033E-01   62.79%  46.360         0.23009E-03        57.645    %
 lbfgs> steps:   4707    -169.7661466        0.4728269364E-01   62.39%  46.166         0.19646E-03        56.346    %
 lbfgs> steps:   4708    -169.7653047        0.5553597818E-01   62.21%  45.869         0.30430E-03        54.438    %
 lbfgs> steps:   4709    -169.7649178        0.6195144806E-01   62.39%  45.584         0.34472E-03        53.325    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4710    -169.7650678        0.4738625382E-01   62.45%  45.517         0.13950E-03        52.929    %
 lbfgs> steps:   4711    -169.7653718        0.3316657074E-01   62.44%  45.553         0.77795E-04        52.653    %
 lbfgs> steps:   4712    -169.7659595        0.3727692949E-01   62.44%  45.753         0.19999E-03        52.578    %
 lbfgs> steps:   4713    -169.7660433        0.3138214666E-01   62.47%  45.729         0.62102E-04        52.366    %
 lbfgs> steps:   4714    -169.7661439        0.3492469622E-01   62.56%  45.714         0.89265E-04        52.113    %
tangent vector problem for image        7 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4715    -169.7660368        0.4085762522E-01   62.64%  45.629         0.14110E-03        51.647    %
 lbfgs> steps:   4716    -169.7657310        0.5397070477E-01   62.66%  45.541         0.17760E-03        51.081    %
 lbfgs> steps:   4717    -169.7659348        0.2602582927E-01   62.66%  45.523         0.49972E-04        51.210    %
 lbfgs> steps:   4718    -169.7660496        0.2644342675E-01   62.69%  45.553         0.80841E-04        51.430    %
 lbfgs> steps:   4719    -169.7660507        0.2023814194E-01   62.71%  45.543         0.34714E-04        51.329    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4720    -169.7659944        0.2970911121E-01   62.79%  45.557         0.10254E-03        51.062    %
 lbfgs> steps:   4721    -169.7659813        0.2898085160E-01   62.82%  45.577         0.49555E-04        50.957    %
 lbfgs> steps:   4722    -169.7658468        0.2825392718E-01   63.01%  45.636         0.20568E-03        50.440    %
 lbfgs> steps:   4723    -169.7658283        0.2912908737E-01   63.12%  45.661         0.84414E-04        50.296    %
 lbfgs> steps:   4724    -169.7658520        0.2588661737E-01   63.16%  45.650         0.38257E-04        50.271    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4725    -169.7657409        0.3183463751E-01   63.28%  45.692         0.16265E-03        50.060    %
 lbfgs> steps:   4726    -169.7657960        0.2597823043E-01   63.26%  45.676         0.33733E-04        50.060    %
 lbfgs> steps:   4727    -169.7658488        0.2090968345E-01   63.25%  45.654         0.31412E-04        50.100    %
 lbfgs> steps:   4728    -169.7658698        0.2263476141E-01   63.24%  45.657         0.59693E-04        50.130    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4729    -169.7658632        0.1849844128E-01   63.24%  45.671         0.32583E-04        50.097    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4730    -169.7658507        0.1770512309E-01   63.26%  45.689         0.27626E-04        50.066    %
 lbfgs> steps:   4731    -169.7657453        0.2376050888E-01   63.32%  45.811         0.14667E-03        49.908    %
 lbfgs> steps:   4732    -169.7657382        0.2408723242E-01   63.36%  45.834         0.42546E-04        49.875    %
 lbfgs> steps:   4733    -169.7657542        0.2208764313E-01   63.39%  45.834         0.30993E-04        49.870    %
 lbfgs> steps:   4734    -169.7656862        0.2794835762E-01   63.48%  45.928         0.14733E-03        49.786    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4735    -169.7656962        0.2896372287E-01   63.45%  45.919         0.53821E-04        49.764    %
 lbfgs> steps:   4736    -169.7657676        0.1923430173E-01   63.44%  45.863         0.55778E-04        49.804    %
 lbfgs> steps:   4737    -169.7657749        0.2355840087E-01   63.47%  45.862         0.34303E-04        49.815    %
 lbfgs> steps:   4738    -169.7657856        0.1523813052E-01   63.47%  45.860         0.11892E-04        49.808    %
 lbfgs> steps:   4739    -169.7657427        0.2514382986E-01   63.49%  45.897         0.46315E-04        49.777    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4740    -169.7657646        0.1639721592E-01   63.49%  45.880         0.23959E-04        49.786    %
 lbfgs> steps:   4741    -169.7657387        0.1890108297E-01   63.51%  45.886         0.30716E-04        49.782    %
 lbfgs> steps:   4742    -169.7657265        0.1485557814E-01   63.51%  45.892         0.15863E-04        49.769    %
 lbfgs> steps:   4743    -169.7655147        0.3329782868E-01   63.60%  45.981         0.13556E-03        49.674    %
 lbfgs> steps:   4744    -169.7655925        0.1873747482E-01   63.56%  45.939         0.42719E-04        49.690    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4745    -169.7655752        0.1828435100E-01   63.55%  45.923         0.22988E-04        49.685    %
 lbfgs> steps:   4746    -169.7655574        0.1289383261E-01   63.56%  45.934         0.19496E-04        49.670    %
tangent vector problem for image      480 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4747    -169.7655078        0.1666890952E-01   63.58%  45.958         0.37593E-04        49.643    %
 lbfgs> steps:   4748    -169.7654662        0.1626742999E-01   63.59%  45.962         0.23096E-04        49.621    %
 lbfgs> steps:   4749    -169.7651057        0.2370087044E-01   63.63%  46.026         0.18134E-03        49.452    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4750    -169.7650616        0.2056478776E-01   63.66%  46.041         0.38596E-04        49.425    %
 lbfgs> steps:   4751    -169.7650900        0.1590415072E-01   63.67%  46.038         0.12564E-04        49.434    %
 lbfgs> steps:   4752    -169.7649410        0.3341768811E-01   63.79%  46.109         0.10744E-03        49.385    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4753    -169.7650801        0.1989448251E-01   63.76%  46.067         0.57022E-04        49.421    %
 lbfgs> steps:   4754    -169.7650963        0.2061369031E-01   63.75%  46.046         0.25905E-04        49.422    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4755    -169.7650833        0.1275203441E-01   63.76%  46.055         0.15558E-04        49.411    %
 lbfgs> steps:   4756    -169.7648712        0.3576157203E-01   63.84%  46.130         0.96681E-04        49.341    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      490 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4757    -169.7650192        0.1730306804E-01   63.80%  46.077         0.60548E-04        49.379    %
 lbfgs> steps:   4758    -169.7650272        0.1512927406E-01   63.79%  46.057         0.23962E-04        49.381    %
 lbfgs> steps:   4759    -169.7650064        0.1164960990E-01   63.80%  46.065         0.13845E-04        49.370    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4760    -169.7647098        0.3238825805E-01   63.93%  46.159         0.14319E-03        49.259    %
 lbfgs> steps:   4761    -169.7648162        0.2057466127E-01   63.88%  46.110         0.52819E-04        49.280    %
 lbfgs> steps:   4762    -169.7647955        0.2002230531E-01   63.85%  46.079         0.48211E-04        49.263    %
 lbfgs> steps:   4763    -169.7647815        0.1270961173E-01   63.87%  46.091         0.19722E-04        49.252    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4764    -169.7646023        0.3010718949E-01   63.98%  46.167         0.95143E-04        49.206    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4765    -169.7646913        0.1716703189E-01   63.93%  46.124         0.47174E-04        49.218    %
 lbfgs> steps:   4766    -169.7646879        0.1752719055E-01   63.92%  46.116         0.25188E-04        49.216    %
 lbfgs> steps:   4767    -169.7646626        0.1362243969E-01   63.94%  46.127         0.18439E-04        49.207    %
 lbfgs> steps:   4768    -169.7645884        0.1471507171E-01   64.00%  46.160         0.46419E-04        49.188    %
 lbfgs> steps:   4769    -169.7645131        0.1536865275E-01   64.05%  46.186         0.42913E-04        49.170    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4770    -169.7641374        0.2658330851E-01   64.26%  46.320         0.19403E-03        49.090    %
 lbfgs> steps:   4771    -169.7642303        0.2029477095E-01   64.21%  46.281         0.44297E-04        49.098    %
 lbfgs> steps:   4772    -169.7642834        0.1405124613E-01   64.18%  46.259         0.26836E-04        49.105    %
 lbfgs> steps:   4773    -169.7642219        0.1746658095E-01   64.22%  46.284         0.37939E-04        49.088    %
 lbfgs> steps:   4774    -169.7641240        0.1780694104E-01   64.28%  46.319         0.57502E-04        49.059    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4775    -169.7632636        0.3176307947E-01   64.71%  46.688         0.46491E-03        48.887    %
 lbfgs> steps:   4776    -169.7635668        0.5077146752E-01   64.52%  46.518         0.20233E-03        48.934    %
 lbfgs> steps:   4777    -169.7643791        0.3832180852E-01   64.10%  46.219         0.41126E-03        49.107    %
 lbfgs> steps:   4778    -169.7643969        0.5981903521E-01   63.88%  46.072         0.18569E-03        49.147    %
 lbfgs> steps:   4779    -169.7645174        0.1726860573E-01   64.00%  46.128         0.10212E-03        49.108    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4780    -169.7637935        0.3984157974E-01   64.41%  46.406         0.38406E-03        48.950    %
 lbfgs> steps:   4781    -169.7642270        0.1853221870E-01   64.17%  46.217         0.21164E-03        49.013    %
 lbfgs> steps:   4782    -169.7641530        0.2832038522E-01   64.19%  46.226         0.32805E-04        48.994    %
 lbfgs> steps:   4783    -169.7642034        0.1336107656E-01   64.18%  46.218         0.16512E-04        49.000    %
 lbfgs> steps:   4784    -169.7639575        0.4226988214E-01   64.30%  46.308         0.95897E-04        48.979    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4785    -169.7641559        0.1492341270E-01   64.22%  46.244         0.67057E-04        48.991    %
 lbfgs> steps:   4786    -169.7641444        0.1820162511E-01   64.22%  46.245         0.12716E-04        48.988    %
 lbfgs> steps:   4787    -169.7641426        0.1155397495E-01   64.23%  46.251         0.71810E-05        48.988    %
 lbfgs> steps:   4788    -169.7640071        0.3205932241E-01   64.31%  46.315         0.60554E-04        48.982    %
 lbfgs> steps:   4789    -169.7641032        0.1473351330E-01   64.26%  46.274         0.38953E-04        48.985    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4790    -169.7640984        0.1684086020E-01   64.26%  46.270         0.18098E-04        48.986    %
 lbfgs> steps:   4791    -169.7640910        0.1217336721E-01   64.27%  46.278         0.75682E-05        48.984    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1705302566E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4792    -169.7638058        0.4395764115E-01   64.43%  46.394         0.10262E-03        48.977    %
 lbfgs> steps:   4793    -169.7640057        0.1850040857E-01   64.33%  46.321         0.63393E-04        48.976    %
 lbfgs> steps:   4794    -169.7640064        0.1872615655E-01   64.30%  46.299         0.33051E-04        48.967    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4795    -169.7639972        0.1055350727E-01   64.32%  46.310         0.13527E-04        48.966    %
 lbfgs> steps:   4796    -169.7638244        0.3519303389E-01   64.43%  46.392         0.73164E-04        48.966    %
 lbfgs> steps:   4797    -169.7639442        0.1645017417E-01   64.35%  46.337         0.48417E-04        48.963    %
 lbfgs> steps:   4798    -169.7639469        0.1503058873E-01   64.33%  46.322         0.24639E-04        48.961    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4799    -169.7639371        0.1010766821E-01   64.34%  46.332         0.11548E-04        48.961    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4800    -169.7638744        0.2022688551E-01   64.41%  46.378         0.38055E-04        48.965    %
 rwg> NEB coordinates were saved to xyz file "neb.4800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4800"
 lbfgs> steps:   4801    -169.7638846        0.2947320936E-01   64.39%  46.365         0.14031E-04        55.442    %
 lbfgs> steps:   4802    -169.7637238        0.5453221995E-01   64.23%  46.297         0.10436E-03        55.297    %
 lbfgs> steps:   4803    -169.7638571        0.3882860918E-01   64.26%  46.302         0.42039E-04        55.305    %
 lbfgs> steps:   4804    -169.7639188        0.3442916026E-01   64.08%  46.193         0.65003E-04        55.092    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4805    -169.7639627        0.3277340538E-01   63.89%  46.090         0.62632E-04        54.863    %
 lbfgs> steps:   4806    -169.7639644        0.4086301209E-01   63.23%  45.771         0.21697E-03        54.049    %
 lbfgs> steps:   4807    -169.7636518        0.7903538583E-01   61.41%  44.836         0.78754E-03        51.423    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4808    -169.7642155        0.4895905607E-01   61.77%  45.002         0.20584E-03        51.314    %
 lbfgs> steps:   4809    -169.7644479        0.3724180300E-01   62.12%  45.239         0.22297E-03        51.204    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4810    -169.7646275        0.3325578895E-01   61.92%  45.074         0.15894E-03        50.728    %
 lbfgs> steps:   4811    -169.7648755        0.3537823295E-01   62.03%  45.103         0.20084E-03        50.199    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4812    -169.7651734        0.3322751596E-01   61.99%  44.897         0.20902E-03        49.964    %
 lbfgs> steps:   4813    -169.7653083        0.2504787090E-01   62.02%  44.855         0.54933E-04        49.826    %
 lbfgs> steps:   4814    -169.7653221        0.3314039610E-01   62.06%  44.952         0.11343E-03        49.548    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4815    -169.7654907        0.2728615660E-01   62.11%  44.926         0.88682E-04        49.310    %
 lbfgs> steps:   4816    -169.7656749        0.2766986405E-01   62.22%  44.968         0.12585E-03        49.090    %
 lbfgs> steps:   4817    -169.7657813        0.2762535428E-01   62.28%  45.011         0.71279E-04        49.009    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.4263256415E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4818    -169.7658765        0.2482101017E-01   62.32%  45.073         0.76449E-04        48.935    %
 lbfgs> steps:   4819    -169.7658905        0.3485841968E-01   62.37%  45.209         0.12906E-03        48.841    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4820    -169.7659600        0.2339625379E-01   62.34%  45.179         0.41464E-04        48.866    %
 lbfgs> steps:   4821    -169.7659775        0.2134524149E-01   62.30%  45.158         0.52162E-04        48.914    %
 lbfgs> steps:   4822    -169.7659828        0.2191950722E-01   62.28%  45.160         0.57851E-04        48.978    %
 lbfgs> steps:   4823    -169.7660086        0.1805785596E-01   62.28%  45.171         0.23990E-04        48.993    %
 lbfgs> steps:   4824    -169.7660416        0.2070147796E-01   62.31%  45.195         0.28629E-04        48.983    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4825    -169.7660778        0.2021732470E-01   62.35%  45.234         0.48171E-04        48.973    %
 lbfgs> steps:   4826    -169.7661058        0.2231341029E-01   62.40%  45.294         0.67167E-04        48.945    %
 lbfgs> steps:   4827    -169.7661339        0.1888048985E-01   62.42%  45.319         0.28550E-04        48.941    %
 lbfgs> steps:   4828    -169.7661602        0.2878917864E-01   62.51%  45.438         0.10805E-03        48.927    %
 lbfgs> steps:   4829    -169.7661921        0.2465330424E-01   62.50%  45.398         0.36772E-04        48.918    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4830    -169.7661901        0.2219166927E-01   62.46%  45.356         0.47427E-04        48.896    %
 lbfgs> steps:   4831    -169.7662122        0.1568913595E-01   62.48%  45.369         0.17780E-04        48.890    %
 lbfgs> steps:   4832    -169.7662053        0.3847162168E-01   62.57%  45.493         0.11465E-03        48.862    %
 lbfgs> steps:   4833    -169.7662455        0.2238812341E-01   62.53%  45.436         0.42545E-04        48.859    %
 lbfgs> steps:   4834    -169.7662379        0.1751650396E-01   62.51%  45.413         0.28584E-04        48.844    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4835    -169.7662542        0.1561540467E-01   62.53%  45.441         0.39810E-04        48.826    %
 lbfgs> steps:   4836    -169.7658208        0.6847575446E-01   63.77%  46.474         0.97424E-03        49.358    %
 lbfgs> steps:   4837    -169.7664658        0.3293879325E-01   62.92%  45.748         0.59373E-03        48.751    %
 lbfgs> steps:   4838    -169.7659361        0.7935494396E-01   62.49%  45.410         0.35353E-03        48.753    %
 lbfgs> steps:   4839    -169.7664528        0.1909275900E-01   62.62%  45.515         0.13655E-03        48.726    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4840    -169.7664959        0.2644945662E-01   62.82%  45.668         0.16002E-03        48.720    %
 lbfgs> steps:   4841    -169.7664884        0.1407778148E-01   62.71%  45.582         0.83298E-04        48.710    %
 lbfgs> steps:   4842    -169.7664964        0.2174777973E-01   62.77%  45.625         0.41961E-04        48.708    %
 lbfgs> steps:   4843    -169.7665064        0.1660602782E-01   62.78%  45.632         0.12181E-04        48.702    %
 lbfgs> steps:   4844    -169.7664423        0.4212620394E-01   62.95%  45.748         0.12827E-03        48.707    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4845    -169.7665072        0.2085612455E-01   62.84%  45.678         0.69905E-04        48.688    %
 lbfgs> steps:   4846    -169.7664838        0.1961696196E-01   62.81%  45.653         0.31408E-04        48.662    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4847    -169.7664827        0.1594201874E-01   62.82%  45.665         0.26428E-04        48.649    %
 lbfgs> steps:   4848    -169.7664439        0.2310447746E-01   62.92%  45.737         0.12974E-03        48.591    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4849    -169.7664070        0.1818366560E-01   62.90%  45.735         0.48849E-04        48.539    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4850    -169.7662519        0.2216398405E-01   62.90%  45.786         0.19082E-03        48.369    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.8526512829E-13    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4851    -169.7662319        0.1990895664E-01   62.89%  45.781         0.40807E-04        48.329    %
 lbfgs> steps:   4852    -169.7662791        0.2123711284E-01   62.88%  45.746         0.53040E-04        48.373    %
 lbfgs> steps:   4853    -169.7662695        0.2044251199E-01   62.85%  45.716         0.65166E-04        48.351    %
 lbfgs> steps:   4854    -169.7661987        0.2707593411E-01   62.75%  45.684         0.10304E-03        48.327    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4855    -169.7662490        0.1614856137E-01   62.79%  45.686         0.28269E-04        48.328    %
tangent vector problem for image      487 WMINUS and WPLUS=     0.000000000        0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4856    -169.7662611        0.1956539072E-01   62.86%  45.717         0.54020E-04        48.330    %
 lbfgs> steps:   4857    -169.7662662        0.1682168768E-01   62.86%  45.717         0.24132E-04        48.330    %
 lbfgs> steps:   4858    -169.7662525        0.1669910211E-01   62.86%  45.729         0.54225E-04        48.328    %
 lbfgs> steps:   4859    -169.7662062        0.2313726205E-01   62.91%  45.786         0.94048E-04        48.323    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4860    -169.7661495        0.2867010619E-01   62.93%  45.851         0.10115E-03        48.310    %
 lbfgs> steps:   4861    -169.7661980        0.1768307959E-01   62.93%  45.823         0.33772E-04        48.316    %
 lbfgs> steps:   4862    -169.7662062        0.2251709015E-01   62.96%  45.817         0.40621E-04        48.328    %
 lbfgs> steps:   4863    -169.7662133        0.1710847303E-01   62.95%  45.811         0.14448E-04        48.327    %
 lbfgs> steps:   4864    -169.7661781        0.2268520624E-01   62.96%  45.823         0.48456E-04        48.322    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4865    -169.7661817        0.1828256368E-01   62.96%  45.822         0.13423E-04        48.321    %
 lbfgs> steps:   4866    -169.7661416        0.2574479699E-01   62.96%  45.832         0.45166E-04        48.325    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4867    -169.7661486        0.1801623878E-01   62.96%  45.834         0.19016E-04        48.321    %
 lbfgs> steps:   4868    -169.7660634        0.2898417484E-01   62.95%  45.861         0.83804E-04        48.327    %
 lbfgs> steps:   4869    -169.7660903        0.1965898085E-01   62.95%  45.851         0.13325E-04        48.325    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4870    -169.7660780        0.2605293957E-01   62.95%  45.835         0.29884E-04        48.325    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      485 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4871    -169.7660768        0.1888911715E-01   62.94%  45.838         0.26561E-04        48.324    %
 lbfgs> steps:   4872    -169.7659122        0.3500608223E-01   62.92%  45.876         0.13989E-03        48.337    %
 lbfgs> steps:   4873    -169.7659830        0.2185735176E-01   62.91%  45.843         0.37744E-04        48.332    %
 lbfgs> steps:   4874    -169.7659676        0.4336713638E-01   62.90%  45.779         0.14362E-03        48.303    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4875    -169.7660247        0.2328826609E-01   62.90%  45.792         0.63612E-04        48.309    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4876    -169.7659776        0.2252638216E-01   62.88%  45.800         0.65039E-04        48.321    %
 lbfgs> steps:   4877    -169.7660130        0.1578699356E-01   62.87%  45.772         0.52821E-04        48.302    %
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4878    -169.7660295        0.1648910014E-01   62.87%  45.763         0.40708E-04        48.290    %
 lbfgs> steps:   4879    -169.7660425        0.1714327212E-01   62.87%  45.758         0.51564E-04        48.276    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4880    -169.7660330        0.2757846502E-01   62.87%  45.784         0.14298E-03        48.232    %
 lbfgs> steps:   4881    -169.7660541        0.1746873541E-01   62.88%  45.774         0.58341E-04        48.243    %
 lbfgs> steps:   4882    -169.7660205        0.1907070938E-01   62.90%  45.782         0.12212E-03        48.268    %
 lbfgs> steps:   4883    -169.7660151        0.1777706459E-01   62.89%  45.774         0.32371E-04        48.255    %
 lbfgs> steps:   4884    -169.7660240        0.1361801772E-01   62.89%  45.773         0.43701E-04        48.243    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4885    -169.7660200        0.1285218427E-01   62.91%  45.790         0.11546E-04        48.248    %
 lbfgs> steps:   4886    -169.7660060        0.1320813193E-01   62.93%  45.809         0.23853E-04        48.257    %
 lbfgs> steps:   4887    -169.7659036        0.1835034479E-01   63.02%  45.934         0.11052E-03        48.294    %
 lbfgs> steps:   4888    -169.7658439        0.2528732491E-01   63.06%  45.983         0.40555E-04        48.306    %
 lbfgs> steps:   4889    -169.7659102        0.1702064636E-01   63.01%  45.915         0.53202E-04        48.286    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4890    -169.7658829        0.2355038451E-01   63.02%  45.917         0.25597E-04        48.292    %
 lbfgs> steps:   4891    -169.7658999        0.1459317864E-01   63.01%  45.903         0.15600E-04        48.282    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4892    -169.7658200        0.3012896205E-01   63.04%  45.939         0.33616E-04        48.289    %
 lbfgs> steps:   4893    -169.7658719        0.1492300054E-01   63.02%  45.915         0.19473E-04        48.281    %
 lbfgs> steps:   4894    -169.7658533        0.2025172070E-01   63.02%  45.917         0.15609E-04        48.284    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4895    -169.7658586        0.1069911155E-01   63.02%  45.917         0.73106E-05        48.280    %
tangent vector problem for image      489 WMINUS and WPLUS=     0.000000000        0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4896    -169.7658320        0.1895674524E-01   63.04%  45.938         0.15942E-04        48.285    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4897    -169.7658361        0.1189636393E-01   63.03%  45.933         0.58889E-05        48.283    %
 lbfgs> steps:   4898    -169.7658108        0.1583770636E-01   63.04%  45.940         0.15035E-04        48.285    %
 lbfgs> steps:   4899    -169.7657992        0.1243342614E-01   63.04%  45.947         0.76110E-05        48.285    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4900    -169.7655911        0.2766622205E-01   63.11%  46.041         0.89174E-04        48.292    %
 rwg> NEB coordinates were saved to xyz file "neb.4900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.4900"
 lbfgs> steps:   4901    -169.7655865        0.3448686097E-01   63.10%  46.033         0.16174E-04        56.821    %
 lbfgs> steps:   4902    -169.7655136        0.4244531368E-01   63.03%  45.981         0.36626E-04        56.722    %
 lbfgs> steps:   4903    -169.7655206        0.3361893751E-01   63.05%  46.007         0.23076E-04        56.695    %
 lbfgs> steps:   4904    -169.7652824        0.4461779054E-01   63.09%  46.098         0.84474E-04        56.530    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.1989519660E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4905    -169.7653109        0.3572472302E-01   63.03%  46.049         0.24038E-04        56.441    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4906    -169.7650477        0.4041125265E-01   62.84%  45.949         0.82469E-04        55.826    %
 lbfgs> steps:   4907    -169.7644875        0.4730085121E-01   62.60%  45.875         0.15120E-03        54.677    %
 lbfgs> steps:   4908    -169.7643305        0.4705192526E-01   62.53%  45.853         0.45774E-04        54.308    %
 lbfgs> steps:   4909    -169.7638417        0.4535284398E-01   62.41%  45.803         0.14661E-03        53.225    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4910    -169.7635970        0.4502913780E-01   62.39%  45.779         0.78613E-04        52.659    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4911    -169.7634902        0.4174464841E-01   62.38%  45.765         0.40444E-04        52.393    %
 lbfgs> steps:   4912    -169.7633152        0.3858153397E-01   62.37%  45.745         0.65995E-04        51.996    %
 lbfgs> steps:   4913    -169.7631625        0.3488295562E-01   62.37%  45.726         0.60433E-04        51.668    %
 lbfgs> steps:   4914    -169.7629732        0.3159731304E-01   62.39%  45.708         0.76204E-04        51.283    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4915    -169.7628308        0.2800271537E-01   62.43%  45.697         0.61340E-04        50.969    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4916    -169.7626228        0.2603545610E-01   62.49%  45.689         0.88493E-04        50.546    %
 lbfgs> steps:   4917    -169.7624478        0.2405747678E-01   62.58%  45.685         0.76772E-04        50.199    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4918    -169.7623010        0.2244503275E-01   62.67%  45.685         0.65349E-04        49.955    %
 lbfgs> steps:   4919    -169.7621344        0.2248369071E-01   62.81%  45.691         0.75735E-04        49.689    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4920    -169.7620238        0.2159449837E-01   62.91%  45.695         0.51248E-04        49.542    %
 lbfgs> steps:   4921    -169.7618518        0.2119980631E-01   63.07%  45.705         0.80830E-04        49.335    %
 lbfgs> steps:   4922    -169.7617338        0.2051280593E-01   63.17%  45.715         0.57214E-04        49.179    %
 lbfgs> steps:   4923    -169.7616266        0.1971757187E-01   63.26%  45.726         0.53145E-04        49.038    %
 lbfgs> steps:   4924    -169.7614982        0.1945940877E-01   63.38%  45.743         0.64615E-04        48.903    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4925    -169.7613645        0.1975673486E-01   63.49%  45.763         0.68167E-04        48.786    %
 lbfgs> steps:   4926    -169.7605103        0.3313125798E-01   64.34%  45.922         0.41823E-03        48.466    %
 lbfgs> steps:   4927    -169.7601996        0.6060374625E-01   64.33%  45.934         0.11301E-03        48.023    %
 lbfgs> steps:   4928    -169.7606580        0.3134617633E-01   63.91%  45.869         0.13342E-03        47.925    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1421085472E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       15 WMINUS and WPLUS=    0.1421085472E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4929    -169.7608292        0.2391431740E-01   63.60%  45.829         0.92000E-04        47.712    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4930    -169.7609413        0.2488565426E-01   63.17%  45.789         0.12263E-03        47.682    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4931    -169.7609280        0.3021642576E-01   62.86%  45.780         0.13484E-03        47.675    %
 lbfgs> steps:   4932    -169.7609335        0.2043534266E-01   62.82%  45.773         0.36386E-04        47.686    %
 lbfgs> steps:   4933    -169.7608607        0.2609290123E-01   62.84%  45.775         0.44341E-04        47.629    %
 lbfgs> steps:   4934    -169.7607976        0.2482893239E-01   62.88%  45.771         0.39838E-04        47.548    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4935    -169.7607211        0.2329978910E-01   62.92%  45.768         0.46419E-04        47.454    %
 lbfgs> steps:   4936    -169.7600486        0.2913709248E-01   63.49%  45.797         0.32771E-03        46.867    %
 lbfgs> steps:   4937    -169.7601549        0.2611073563E-01   63.38%  45.757         0.50979E-04        46.897    %
 lbfgs> steps:   4938    -169.7602789        0.2042772790E-01   63.23%  45.728         0.58904E-04        46.965    %
 lbfgs> steps:   4939    -169.7602795        0.2247212601E-01   63.19%  45.706         0.42481E-04        46.938    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4940    -169.7602215        0.1882197804E-01   63.17%  45.681         0.57023E-04        46.856    %
 lbfgs> steps:   4941    -169.7600470        0.2379067806E-01   63.23%  45.671         0.10479E-03        46.684    %
 lbfgs> steps:   4942    -169.7599995        0.1966261392E-01   63.24%  45.665         0.42177E-04        46.629    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4943    -169.7599559        0.2329003148E-01   63.28%  45.666         0.42625E-04        46.591    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.4547473509E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4944    -169.7598647        0.2489588900E-01   63.34%  45.658         0.75291E-04        46.527    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4945    -169.7596539        0.3653919621E-01   63.35%  45.627         0.12251E-03        46.425    %
 lbfgs> steps:   4946    -169.7597323        0.2225079927E-01   63.32%  45.607         0.32735E-04        46.424    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4947    -169.7597878        0.2505415292E-01   63.25%  45.582         0.58847E-04        46.449    %
 lbfgs> steps:   4948    -169.7598467        0.2056269080E-01   63.18%  45.564         0.47700E-04        46.476    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.5400124792E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4949    -169.7598655        0.2170848794E-01   63.14%  45.553         0.39869E-04        46.490    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4950    -169.7598708        0.1624819936E-01   63.15%  45.552         0.10147E-04        46.488    %
 lbfgs> steps:   4951    -169.7598189        0.2412402887E-01   63.21%  45.568         0.45203E-04        46.480    %
 lbfgs> steps:   4952    -169.7598445        0.1548460907E-01   63.17%  45.554         0.26507E-04        46.480    %
 lbfgs> steps:   4953    -169.7598317        0.1617367896E-01   63.15%  45.555         0.23697E-04        46.481    %
tangent vector problem for image      499 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4954    -169.7598087        0.1423093508E-01   63.15%  45.560         0.17710E-04        46.475    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4955    -169.7595616        0.2265602540E-01   63.24%  45.654         0.13368E-03        46.436    %
 lbfgs> steps:   4956    -169.7596346        0.1950246762E-01   63.24%  45.623         0.37941E-04        46.441    %
 lbfgs> steps:   4957    -169.7597104        0.1641088206E-01   63.23%  45.589         0.55831E-04        46.443    %
 lbfgs> steps:   4958    -169.7596795        0.1475674919E-01   63.24%  45.596         0.19264E-04        46.432    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3410605132E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4959    -169.7596335        0.1292794813E-01   63.26%  45.615         0.27218E-04        46.423    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4960    -169.7591056        0.3078664935E-01   63.44%  45.852         0.24339E-03        46.321    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4961    -169.7593940        0.2288622833E-01   63.37%  45.702         0.13428E-03        46.369    %
 lbfgs> steps:   4962    -169.7593751        0.4604139444E-01   63.26%  45.604         0.95633E-04        46.367    %
 lbfgs> steps:   4963    -169.7594722        0.1717431812E-01   63.29%  45.627         0.34193E-04        46.362    %
 lbfgs> steps:   4964    -169.7593185        0.2836817630E-01   63.38%  45.706         0.80897E-04        46.350    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4965    -169.7594258        0.1374581341E-01   63.32%  45.645         0.56431E-04        46.353    %
 lbfgs> steps:   4966    -169.7594016        0.1709148832E-01   63.34%  45.657         0.14594E-04        46.354    %
 lbfgs> steps:   4967    -169.7593762        0.1248544259E-01   63.36%  45.672         0.17231E-04        46.351    %
 lbfgs> steps:   4968    -169.7591143        0.3107268461E-01   63.49%  45.790         0.11874E-03        46.329    %
 lbfgs> steps:   4969    -169.7592661        0.1657557263E-01   63.42%  45.713         0.69417E-04        46.338    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4970    -169.7592185        0.2201796114E-01   63.40%  45.690         0.29944E-04        46.319    %
 lbfgs> steps:   4971    -169.7592149        0.1400090722E-01   63.41%  45.692         0.96095E-05        46.315    %
 lbfgs> steps:   4972    -169.7589425        0.3912322868E-01   63.50%  45.761         0.94418E-04        46.298    %
 lbfgs> steps:   4973    -169.7590780        0.1757599672E-01   63.44%  45.706         0.50030E-04        46.290    %
 lbfgs> steps:   4974    -169.7590121        0.1593397443E-01   63.42%  45.684         0.29702E-04        46.265    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4975    -169.7589606        0.1197297457E-01   63.43%  45.689         0.20810E-04        46.257    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   4976    -169.7587593        0.1772200743E-01   63.49%  45.713         0.74444E-04        46.235    %
 lbfgs> steps:   4977    -169.7585149        0.1789748125E-01   63.52%  45.707         0.81149E-04        46.192    %
 lbfgs> steps:   4978    -169.7583864        0.1787480268E-01   63.53%  45.705         0.43059E-04        46.170    %
 lbfgs> steps:   4979    -169.7582538        0.1762467242E-01   63.55%  45.705         0.44481E-04        46.148    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4980    -169.7579722        0.1601445205E-01   63.61%  45.720         0.99686E-04        46.112    %
 lbfgs> steps:   4981    -169.7577728        0.1484382110E-01   63.66%  45.738         0.72699E-04        46.096    %
 lbfgs> steps:   4982    -169.7574819        0.1477392503E-01   63.74%  45.770         0.10761E-03        46.086    %
 lbfgs> steps:   4983    -169.7573300        0.1469995294E-01   63.79%  45.788         0.57211E-04        46.082    %
 lbfgs> steps:   4984    -169.7571368        0.1559426667E-01   63.85%  45.815         0.74218E-04        46.078    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4985    -169.7570335        0.1573026345E-01   63.89%  45.832         0.41252E-04        46.076    %
 lbfgs> steps:   4986    -169.7568908        0.1578439223E-01   63.96%  45.855         0.57716E-04        46.074    %
 lbfgs> steps:   4987    -169.7566648        0.1610958006E-01   64.07%  45.899         0.94295E-04        46.074    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1989519660E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4988    -169.7565172        0.1607883578E-01   64.15%  45.932         0.64591E-04        46.076    %
 lbfgs> steps:   4989    -169.7563445        0.1607117658E-01   64.26%  45.975         0.77830E-04        46.084    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4990    -169.7561297        0.1576928141E-01   64.40%  46.035         0.99795E-04        46.104    %
 lbfgs> steps:   4991    -169.7559245        0.1682936203E-01   64.56%  46.099         0.99032E-04        46.133    %
 lbfgs> steps:   4992    -169.7558037        0.1645212239E-01   64.67%  46.142         0.62178E-04        46.154    %
 lbfgs> steps:   4993    -169.7556171        0.1750851670E-01   64.85%  46.211         0.97355E-04        46.194    %
 lbfgs> steps:   4994    -169.7554802        0.1764359302E-01   65.00%  46.266         0.77146E-04        46.227    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   4995    -169.7553185        0.1794095924E-01   65.19%  46.337         0.94860E-04        46.275    %
 lbfgs> steps:   4996    -169.7551694        0.1989723798E-01   65.38%  46.411         0.93833E-04        46.332    %
 lbfgs> steps:   4997    -169.7545599        0.2952702881E-01   66.30%  46.787         0.44260E-03        46.627    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.3410605132E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4998    -169.7543469        0.5076850910E-01   66.60%  46.911         0.17146E-03        46.681    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   4999    -169.7548303        0.3791575401E-01   66.04%  46.656         0.26902E-03        46.431    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5000    -169.7555533        0.4842114065E-01   65.09%  46.256         0.47126E-03        46.087    %
 rwg> NEB coordinates were saved to xyz file "neb.5000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5000"
 lbfgs> steps:   5001    -169.7567596        0.4886889684E-01   64.02%  45.829         0.62217E-03        62.074    %
 Search direction has positive projection onto gradient - reversing step
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5002    -169.7584341        0.8443604662E-01   62.79%  45.472         0.99514E-03        61.081    %
 lbfgs> steps:   5003    -169.7590255        0.6309017114E-01   62.69%  45.408         0.98093E-04        60.953    %
 lbfgs> steps:   5004    -169.7589369        0.4265363226E-01   62.78%  45.394         0.13969E-03        60.972    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5005    -169.7587672        0.4180586317E-01   62.86%  45.400         0.11174E-03        60.963    %
 lbfgs> steps:   5006    -169.7590635        0.3921016947E-01   62.72%  45.358         0.96244E-04        60.536    %
 lbfgs> steps:   5007    -169.7604275        0.4269591470E-01   62.21%  45.234         0.46122E-03        58.451    %
 lbfgs> steps:   5008    -169.7628029        0.1175560667       61.62%  45.354         0.10602E-02        55.415    %
 lbfgs> steps:   5009    -169.7632883        0.4573594186E-01   61.58%  45.234         0.19614E-03        55.281    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5010    -169.7625734        0.3777372079E-01   61.61%  45.134         0.28225E-03        55.349    %
 lbfgs> steps:   5011    -169.7621962        0.3611108286E-01   61.69%  45.079         0.20453E-03        55.156    %
 lbfgs> steps:   5012    -169.7620508        0.4790953501E-01   61.72%  45.069         0.29229E-03        54.180    %
 lbfgs> steps:   5013    -169.7628970        0.3825096691E-01   61.76%  45.057         0.22518E-03        53.445    %
 lbfgs> steps:   5014    -169.7639987        0.3688598849E-01   61.90%  45.054         0.28649E-03        53.196    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3979039320E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5015    -169.7651732        0.3264174181E-01   62.10%  45.043         0.27817E-03        53.480    %
 lbfgs> steps:   5016    -169.7659063        0.3614175160E-01   62.24%  45.024         0.17402E-03        53.414    %
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5017    -169.7660807        0.3221664256E-01   62.16%  44.996         0.88347E-04        53.039    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5018    -169.7662032        0.4641090544E-01   61.85%  45.021         0.20928E-03        52.358    %
 lbfgs> steps:   5019    -169.7662172        0.2543588733E-01   61.82%  45.007         0.57664E-04        52.393    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5020    -169.7662165        0.2538322580E-01   61.86%  44.998         0.45472E-04        52.386    %
 lbfgs> steps:   5021    -169.7662088        0.2811448983E-01   61.92%  45.012         0.95970E-04        52.347    %
 lbfgs> steps:   5022    -169.7662709        0.3478887987E-01   61.91%  45.058         0.12340E-03        52.311    %
 lbfgs> steps:   5023    -169.7663905        0.2687966542E-01   61.91%  45.069         0.41788E-04        52.281    %
 lbfgs> steps:   5024    -169.7666307        0.3768126527E-01   61.90%  45.160         0.19113E-03        52.274    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5025    -169.7667390        0.2919966905E-01   61.91%  45.152         0.28871E-04        52.235    %
tangent vector problem for image      485 WMINUS and WPLUS=     0.000000000        0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5026    -169.7669393        0.3191276292E-01   61.92%  45.152         0.11905E-03        52.127    %
 lbfgs> steps:   5027    -169.7670605        0.2795826155E-01   61.92%  45.170         0.66079E-04        52.085    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5028    -169.7672367        0.2620833018E-01   61.96%  45.200         0.10932E-03        52.025    %
 lbfgs> steps:   5029    -169.7673970        0.2594087692E-01   62.00%  45.240         0.10965E-03        51.986    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5030    -169.7676490        0.3071857057E-01   62.06%  45.346         0.21436E-03        51.878    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2842170943E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5031    -169.7677437        0.2968201724E-01   62.14%  45.340         0.65205E-04        51.820    %
 lbfgs> steps:   5032    -169.7677019        0.2701189125E-01   62.21%  45.276         0.10568E-03        51.823    %
 lbfgs> steps:   5033    -169.7676675        0.2992023144E-01   62.29%  45.250         0.98790E-04        51.795    %
 lbfgs> steps:   5034    -169.7677534        0.2047490253E-01   62.31%  45.257         0.31675E-04        51.780    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5035    -169.7678584        0.2750938023E-01   62.38%  45.293         0.69916E-04        51.751    %
 lbfgs> steps:   5036    -169.7679463        0.2456288723E-01   62.42%  45.313         0.52644E-04        51.720    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-13    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5037    -169.7681226        0.2959708999E-01   62.54%  45.382         0.15379E-03        51.638    %
 lbfgs> steps:   5038    -169.7681775        0.2045994383E-01   62.54%  45.379         0.21572E-04        51.632    %
 lbfgs> steps:   5039    -169.7682576        0.2620421948E-01   62.60%  45.413         0.63475E-04        51.615    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5040    -169.7682855        0.2267074650E-01   62.61%  45.411         0.26523E-04        51.616    %
 lbfgs> steps:   5041    -169.7683262        0.2684480464E-01   62.67%  45.448         0.89915E-04        51.618    %
 lbfgs> steps:   5042    -169.7683688        0.1962092426E-01   62.68%  45.446         0.19665E-04        51.619    %
 lbfgs> steps:   5043    -169.7684056        0.1840757170E-01   62.69%  45.455         0.21032E-04        51.616    %
 lbfgs> steps:   5044    -169.7684658        0.1697658886E-01   62.73%  45.488         0.46937E-04        51.615    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5045    -169.7685622        0.2258818774E-01   62.83%  45.584         0.10178E-03        51.615    %
 lbfgs> steps:   5046    -169.7686309        0.2251183238E-01   62.88%  45.640         0.57749E-04        51.610    %
 lbfgs> steps:   5047    -169.7686568        0.1851332740E-01   62.89%  45.645         0.16983E-04        51.613    %
 lbfgs> steps:   5048    -169.7687192        0.2894387418E-01   62.99%  45.790         0.12864E-03        51.635    %
 lbfgs> steps:   5049    -169.7687336        0.2208606393E-01   62.95%  45.717         0.63427E-04        51.642    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5050    -169.7687351        0.1581426093E-01   62.93%  45.674         0.46934E-04        51.644    %
 lbfgs> steps:   5051    -169.7687708        0.1582123459E-01   62.95%  45.700         0.25027E-04        51.657    %
 lbfgs> steps:   5052    -169.7688486        0.1816299854E-01   63.02%  45.773         0.58680E-04        51.682    %
 lbfgs> steps:   5053    -169.7690279        0.3040035456E-01   63.21%  46.017         0.18756E-03        51.773    %
 lbfgs> steps:   5054    -169.7690545        0.3236197522E-01   63.23%  46.028         0.48995E-04        51.801    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5055    -169.7689976        0.2315137011E-01   63.13%  45.889         0.94907E-04        51.765    %
 lbfgs> steps:   5056    -169.7689462        0.3488114043E-01   63.11%  45.848         0.54460E-04        51.774    %
 lbfgs> steps:   5057    -169.7689659        0.1939246904E-01   63.07%  45.809         0.29287E-04        51.758    %
 lbfgs> steps:   5058    -169.7689863        0.3003730707E-01   63.12%  45.860         0.47387E-04        51.777    %
 lbfgs> steps:   5059    -169.7689874        0.1605519280E-01   63.08%  45.819         0.32750E-04        51.762    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5060    -169.7689925        0.2228677617E-01   63.10%  45.836         0.21133E-04        51.772    %
 lbfgs> steps:   5061    -169.7690080        0.1512228893E-01   63.10%  45.840         0.79374E-05        51.772    %
 lbfgs> steps:   5062    -169.7690233        0.3162125668E-01   63.16%  45.906         0.55940E-04        51.794    %
 lbfgs> steps:   5063    -169.7690363        0.1674056117E-01   63.13%  45.871         0.29221E-04        51.782    %
 lbfgs> steps:   5064    -169.7690235        0.1976306428E-01   63.13%  45.868         0.26851E-04        51.783    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5065    -169.7690386        0.1742268625E-01   63.14%  45.882         0.19136E-04        51.787    %
 lbfgs> steps:   5066    -169.7686315        0.8669914317E-01   63.65%  46.616         0.71329E-03        52.080    %
 lbfgs> steps:   5067    -169.7691459        0.2602460789E-01   63.27%  46.058         0.45658E-03        51.824    %
 lbfgs> steps:   5068    -169.7690489        0.3422776360E-01   63.18%  45.940         0.10645E-03        51.788    %
 lbfgs> steps:   5069    -169.7690934        0.1906785337E-01   63.17%  45.926         0.20673E-04        51.784    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5070    -169.7691091        0.3320477310E-01   63.25%  46.024         0.86958E-04        51.818    %
 lbfgs> steps:   5071    -169.7691143        0.1476359548E-01   63.19%  45.948         0.67675E-04        51.794    %
 lbfgs> steps:   5072    -169.7691297        0.2137936951E-01   63.23%  45.986         0.31833E-04        51.813    %
 lbfgs> steps:   5073    -169.7691454        0.1389060987E-01   63.23%  45.996         0.11105E-04        51.816    %
 lbfgs> steps:   5074    -169.7686593        0.9231914307E-01   63.46%  46.261         0.22811E-03        51.938    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5075    -169.7691694        0.2331844387E-01   63.29%  46.051         0.17979E-03        51.843    %
 lbfgs> steps:   5076    -169.7691425        0.1991692281E-01   63.25%  46.003         0.43827E-04        51.828    %
 lbfgs> steps:   5077    -169.7691647        0.1191451147E-01   63.27%  46.026         0.21662E-04        51.836    %
 lbfgs> steps:   5078    -169.7691585        0.3735151632E-01   63.36%  46.133         0.90703E-04        51.877    %
 lbfgs> steps:   5079    -169.7691822        0.1956185219E-01   63.30%  46.065         0.56330E-04        51.850    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5080    -169.7691640        0.1453723888E-01   63.28%  46.039         0.28037E-04        51.838    %
 lbfgs> steps:   5081    -169.7691764        0.1223146539E-01   63.29%  46.056         0.15800E-04        51.844    %
 lbfgs> steps:   5082    -169.7692174        0.2462186950E-01   63.39%  46.161         0.86739E-04        51.883    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5083    -169.7692107        0.2038146018E-01   63.37%  46.149         0.18240E-04        51.877    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5084    -169.7691333        0.2734974537E-01   63.37%  46.182         0.10528E-03        51.882    %
tangent vector problem for image       19 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5085    -169.7691540        0.1778674046E-01   63.36%  46.163         0.19399E-04        51.875    %
 lbfgs> steps:   5086    -169.7691743        0.1714061400E-01   63.38%  46.191         0.28771E-04        51.885    %
 lbfgs> steps:   5087    -169.7692056        0.1802791857E-01   63.44%  46.263         0.66883E-04        51.911    %
 lbfgs> steps:   5088    -169.7692358        0.2271727419E-01   63.60%  46.477         0.19851E-03        51.996    %
 lbfgs> steps:   5089    -169.7691006        0.4971867663E-01   64.07%  47.068         0.52508E-03        52.308    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5090    -169.7693209        0.2295562700E-01   63.81%  46.709         0.29322E-03        52.135    %
 lbfgs> steps:   5091    -169.7693518        0.2361373855E-01   63.78%  46.653         0.53260E-04        52.114    %
 lbfgs> steps:   5092    -169.7693661        0.2170177247E-01   63.71%  46.554         0.87605E-04        52.071    %
 lbfgs> steps:   5093    -169.7693922        0.2703235121E-01   63.71%  46.530         0.57783E-04        52.071    %
 lbfgs> steps:   5094    -169.7694069        0.1647320916E-01   63.69%  46.515         0.13436E-04        52.062    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5095    -169.7692810        0.4581086445E-01   63.78%  46.630         0.11301E-03        52.110    %
 lbfgs> steps:   5096    -169.7694147        0.1869196444E-01   63.72%  46.546         0.80267E-04        52.077    %
 lbfgs> steps:   5097    -169.7694190        0.2411443478E-01   63.73%  46.543         0.27836E-04        52.083    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5098    -169.7694262        0.1427448801E-01   63.73%  46.542         0.96032E-05        52.081    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.4547473509E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5099    -169.7693747        0.3187660733E-01   63.76%  46.592         0.54229E-04        52.103    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5100    -169.7694238        0.1610818204E-01   63.74%  46.561         0.31851E-04        52.093    %
 rwg> NEB coordinates were saved to xyz file "neb.5100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5100"
 lbfgs> steps:   5101    -169.7694298        0.4985517317E-01   63.74%  46.556         0.23894E-04        64.526    %
 lbfgs> steps:   5102    -169.7694258        0.5009733565E-01   63.74%  46.552         0.61466E-05        64.494    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5103    -169.7693440        0.5446812735E-01   63.69%  46.512         0.75116E-04        64.054    %
 lbfgs> steps:   5104    -169.7692677        0.5658101771E-01   63.63%  46.474         0.67650E-04        63.574    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5105    -169.7691528        0.5705442067E-01   63.55%  46.420         0.95844E-04        62.870    %
 lbfgs> steps:   5106    -169.7690275        0.5733232617E-01   63.47%  46.370         0.94499E-04        62.187    %
 lbfgs> steps:   5107    -169.7689112        0.5584067923E-01   63.40%  46.324         0.93142E-04        61.526    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1705302566E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5108    -169.7688053        0.5387291909E-01   63.33%  46.282         0.92303E-04        60.899    %
 lbfgs> steps:   5109    -169.7686919        0.5117842593E-01   63.26%  46.241         0.92094E-04        60.289    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5110    -169.7686116        0.5045298277E-01   63.20%  46.207         0.88445E-04        59.719    %
 lbfgs> steps:   5111    -169.7685150        0.4846658823E-01   63.15%  46.174         0.88775E-04        59.179    %
 lbfgs> steps:   5112    -169.7684557        0.4855459379E-01   63.12%  46.147         0.86202E-04        58.697    %
 lbfgs> steps:   5113    -169.7674718        0.4854462950E-01   63.42%  45.963         0.85692E-03        55.192    %
 lbfgs> steps:   5114    -169.7675365        0.3763117834E-01   63.46%  45.943         0.59509E-04        55.000    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5115    -169.7676629        0.5402957617E-01   63.53%  45.907         0.14489E-03        54.482    %
 lbfgs> steps:   5116    -169.7678217        0.6765323024E-01   63.61%  45.878         0.26620E-03        53.607    %
 lbfgs> steps:   5117    -169.7673182        0.1228856822       63.92%  45.938         0.51718E-03        52.664    %
 lbfgs> steps:   5118    -169.7683931        0.4673752249E-01   63.87%  45.919         0.76828E-04        52.628    %
 lbfgs> steps:   5119    -169.7686797        0.3881311218E-01   63.73%  45.852         0.77556E-04        52.653    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5120    -169.7689548        0.4533885122E-01   63.56%  45.768         0.12304E-03        52.615    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5121    -169.7690961        0.7020880664E-01   63.31%  45.713         0.26372E-03        52.707    %
 lbfgs> steps:   5122    -169.7694802        0.3810473086E-01   63.29%  45.691         0.97646E-04        52.738    %
 lbfgs> steps:   5123    -169.7696077        0.3994137342E-01   63.35%  45.675         0.69440E-04        52.585    %
 lbfgs> steps:   5124    -169.7697191        0.3919027754E-01   63.40%  45.660         0.79610E-04        52.420    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5125    -169.7697437        0.6432817476E-01   63.58%  45.679         0.30071E-03        51.991    %
 lbfgs> steps:   5126    -169.7700710        0.4286069549E-01   63.67%  45.705         0.15433E-03        51.832    %
 lbfgs> steps:   5127    -169.7702835        0.4155839479E-01   63.73%  45.712         0.90760E-04        51.734    %
 lbfgs> steps:   5128    -169.7705804        0.4758160279E-01   63.87%  45.756         0.21434E-03        51.496    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5129    -169.7708168        0.6577714334E-01   64.02%  45.815         0.22610E-03        51.224    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5130    -169.7712105        0.4672638536E-01   64.03%  45.767         0.53653E-04        51.146    %
 lbfgs> steps:   5131    -169.7717719        0.4902511304E-01   64.02%  45.660         0.19758E-03        50.963    %
 lbfgs> steps:   5132    -169.7721138        0.4401167024E-01   64.01%  45.626         0.10111E-03        50.870    %
 lbfgs> steps:   5133    -169.7727411        0.4795361219E-01   64.03%  45.588         0.20493E-03        50.685    %
 lbfgs> steps:   5134    -169.7734594        0.4997245061E-01   64.13%  45.583         0.23202E-03        50.454    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5135    -169.7743255        0.5646161962E-01   64.21%  45.606         0.27912E-03        50.361    %
 lbfgs> steps:   5136    -169.7750086        0.5061926654E-01   64.26%  45.549         0.14897E-03        50.152    %
 lbfgs> steps:   5137    -169.7756374        0.4515822003E-01   64.35%  45.433         0.18584E-03        50.115    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5138    -169.7759810        0.4877263795E-01   64.41%  45.340         0.16969E-03        50.301    %
 lbfgs> steps:   5139    -169.7764793        0.4050045055E-01   64.39%  45.297         0.13266E-03        50.244    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5140    -169.7769054        0.3990965872E-01   64.43%  45.269         0.12884E-03        50.040    %
 lbfgs> steps:   5141    -169.7772818        0.3811173558E-01   64.47%  45.258         0.11192E-03        50.021    %
 lbfgs> steps:   5142    -169.7775927        0.3261841435E-01   64.52%  45.247         0.92155E-04        50.089    %
 lbfgs> steps:   5143    -169.7778276        0.3512435341E-01   64.56%  45.267         0.10554E-03        50.194    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1705302566E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5144    -169.7779360        0.2582157766E-01   64.58%  45.264         0.45720E-04        50.169    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5145    -169.7779961        0.2361860097E-01   64.61%  45.271         0.44375E-04        50.129    %
 lbfgs> steps:   5146    -169.7780410        0.2445368211E-01   64.63%  45.299         0.55563E-04        50.082    %
 lbfgs> steps:   5147    -169.7781188        0.2082614948E-01   64.64%  45.329         0.37229E-04        50.067    %
 lbfgs> steps:   5148    -169.7782259        0.2452099768E-01   64.68%  45.397         0.62773E-04        50.056    %
 lbfgs> steps:   5149    -169.7783500        0.2574162198E-01   64.70%  45.466         0.72710E-04        50.101    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5150    -169.7784859        0.2244923203E-01   64.72%  45.534         0.80468E-04        50.140    %
 lbfgs> steps:   5151    -169.7786107        0.2693844602E-01   64.75%  45.633         0.95218E-04        50.190    %
 lbfgs> steps:   5152    -169.7787185        0.2321545171E-01   64.77%  45.686         0.55401E-04        50.213    %
 lbfgs> steps:   5153    -169.7788882        0.2710532199E-01   64.82%  45.816         0.11999E-03        50.271    %
 lbfgs> steps:   5154    -169.7789518        0.3113482264E-01   64.82%  45.824         0.60359E-04        50.263    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5155    -169.7789595        0.2171616369E-01   64.79%  45.762         0.49612E-04        50.223    %
 lbfgs> steps:   5156    -169.7789869        0.2046726643E-01   64.78%  45.762         0.24091E-04        50.214    %
 lbfgs> steps:   5157    -169.7790328        0.2047986716E-01   64.79%  45.790         0.29395E-04        50.219    %
 lbfgs> steps:   5158    -169.7793546        0.4491738754E-01   65.04%  46.213         0.33952E-03        50.344    %
 lbfgs> steps:   5159    -169.7794222        0.4569292171E-01   65.02%  46.170         0.57720E-04        50.304    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5160    -169.7794058        0.2505687437E-01   64.91%  46.006         0.11989E-03        50.252    %
 lbfgs> steps:   5161    -169.7794928        0.2881711829E-01   64.95%  46.044         0.52141E-04        50.262    %
 lbfgs> steps:   5162    -169.7795376        0.1933592024E-01   64.94%  46.032         0.19209E-04        50.252    %
 lbfgs> steps:   5163    -169.7795845        0.6091109776E-01   65.06%  46.160         0.19323E-03        50.280    %
 lbfgs> steps:   5164    -169.7796877        0.2646779603E-01   64.98%  46.063         0.91652E-04        50.245    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5165    -169.7796637        0.2146445682E-01   64.94%  46.021         0.36121E-04        50.227    %
 lbfgs> steps:   5166    -169.7797060        0.1462514634E-01   64.95%  46.032         0.22684E-04        50.225    %
 lbfgs> steps:   5167    -169.7797504        0.7083780381E-01   65.12%  46.219         0.27931E-03        50.241    %
 lbfgs> steps:   5168    -169.7798563        0.2899305145E-01   65.00%  46.081         0.15889E-03        50.205    %
 lbfgs> steps:   5169    -169.7797870        0.1721352871E-01   64.92%  46.006         0.58884E-04        50.163    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5170    -169.7798546        0.1472101847E-01   64.94%  46.027         0.43417E-04        50.156    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5171    -169.7800554        0.2532760160E-01   65.00%  46.102         0.15515E-03        50.130    %
 lbfgs> steps:   5172    -169.7801659        0.2767489210E-01   64.98%  46.113         0.11570E-03        50.066    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1705302566E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5173    -169.7803985        0.3095446358E-01   64.91%  46.155         0.32787E-03        49.885    %
 lbfgs> steps:   5174    -169.7804868        0.3639189250E-01   64.92%  46.149         0.70354E-04        49.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5175    -169.7804572        0.2807286143E-01   64.93%  46.099         0.12779E-03        49.911    %
 lbfgs> steps:   5176    -169.7804067        0.3421396958E-01   64.97%  46.073         0.13852E-03        49.971    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5177    -169.7805164        0.1756128445E-01   64.95%  46.070         0.58499E-04        49.934    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5178    -169.7805981        0.2298485751E-01   64.95%  46.086         0.68070E-04        49.905    %
 lbfgs> steps:   5179    -169.7806461        0.2015897423E-01   64.96%  46.092         0.29405E-04        49.896    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5180    -169.7808964        0.3575153367E-01   65.07%  46.206         0.21490E-03        49.860    %
 lbfgs> steps:   5181    -169.7809202        0.2406316850E-01   65.05%  46.167         0.47480E-04        49.862    %
 lbfgs> steps:   5182    -169.7809311        0.2306105569E-01   65.03%  46.134         0.36524E-04        49.856    %
 lbfgs> steps:   5183    -169.7810006        0.2085219176E-01   65.04%  46.134         0.33714E-04        49.847    %
 lbfgs> steps:   5184    -169.7814697        0.3006783866E-01   65.10%  46.219         0.31137E-03        49.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5185    -169.7814624        0.3401126362E-01   65.07%  46.193         0.77131E-04        49.752    %
tangent vector problem for image       19 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      495 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5186    -169.7813188        0.2665292837E-01   65.05%  46.134         0.13782E-03        49.782    %
 lbfgs> steps:   5187    -169.7811598        0.3497322635E-01   65.08%  46.146         0.11485E-03        49.823    %
 lbfgs> steps:   5188    -169.7813351        0.1525831233E-01   65.08%  46.145         0.75222E-04        49.796    %
 lbfgs> steps:   5189    -169.7814077        0.1545355952E-01   65.10%  46.167         0.38388E-04        49.790    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5190    -169.7815048        0.1675885394E-01   65.14%  46.208         0.49460E-04        49.790    %
 lbfgs> steps:   5191    -169.7817447        0.1814169683E-01   65.29%  46.340         0.11695E-03        49.809    %
 lbfgs> steps:   5192    -169.7821915        0.2527829651E-01   65.65%  46.681         0.25376E-03        49.887    %
 lbfgs> steps:   5193    -169.7820411        0.2651794511E-01   65.55%  46.577         0.97096E-04        49.869    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5194    -169.7818341        0.1837545684E-01   65.40%  46.429         0.12226E-03        49.839    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5195    -169.7818580        0.2586559794E-01   65.43%  46.460         0.30652E-04        49.843    %
 lbfgs> steps:   5196    -169.7818546        0.1538493774E-01   65.41%  46.447         0.14028E-04        49.839    %
 lbfgs> steps:   5197    -169.7818983        0.4167869041E-01   65.51%  46.544         0.79903E-04        49.857    %
 lbfgs> steps:   5198    -169.7818913        0.1691236744E-01   65.44%  46.476         0.59110E-04        49.840    %
 lbfgs> steps:   5199    -169.7818745        0.2421165432E-01   65.44%  46.482         0.22902E-04        49.837    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.3410605132E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5200    -169.7818902        0.1536386530E-01   65.44%  46.480         0.71949E-05        49.835    %
 rwg> NEB coordinates were saved to xyz file "neb.5200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5200"
 lbfgs> steps:   5201    -169.7819170        0.4006049858E-01   65.48%  46.521         0.37268E-04        57.269    %
 lbfgs> steps:   5202    -169.7819096        0.3051446709E-01   65.45%  46.499         0.21658E-04        57.199    %
 lbfgs> steps:   5203    -169.7817784        0.4140097162E-01   65.33%  46.484         0.54789E-04        56.747    %
 lbfgs> steps:   5204    -169.7816361        0.4541455715E-01   65.15%  46.473         0.68406E-04        55.994    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5205    -169.7815243        0.4704832282E-01   65.00%  46.464         0.57487E-04        55.403    %
 lbfgs> steps:   5206    -169.7805523        0.5945637269E-01   64.40%  46.506         0.53108E-03        53.188    %
 lbfgs> steps:   5207    -169.7806270        0.5022183336E-01   64.42%  46.502         0.22668E-04        53.148    %
 lbfgs> steps:   5208    -169.7809102        0.3697156225E-01   64.30%  46.440         0.79656E-04        52.690    %
 lbfgs> steps:   5209    -169.7810667        0.4090843115E-01   64.23%  46.402         0.75969E-04        52.473    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5210    -169.7812260        0.3553753010E-01   64.16%  46.340         0.94595E-04        52.134    %
 lbfgs> steps:   5211    -169.7811394        0.6762877550E-01   64.14%  46.267         0.30512E-03        52.081    %
 lbfgs> steps:   5212    -169.7814166        0.2858887826E-01   64.17%  46.240         0.76260E-04        51.642    %
 lbfgs> steps:   5213    -169.7814200        0.2556232097E-01   64.22%  46.230         0.46272E-04        51.419    %
 lbfgs> steps:   5214    -169.7814303        0.2126946239E-01   64.27%  46.219         0.35675E-04        51.264    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5215    -169.7814571        0.2507241317E-01   64.45%  46.198         0.13008E-03        50.974    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5216    -169.7814794        0.2517675116E-01   64.53%  46.189         0.75525E-04        50.896    %
 lbfgs> steps:   5217    -169.7815142        0.2238998694E-01   64.56%  46.176         0.59476E-04        50.812    %
 lbfgs> steps:   5218    -169.7815877        0.2404981768E-01   64.60%  46.162         0.12040E-03        50.611    %
 lbfgs> steps:   5219    -169.7816294        0.2675514969E-01   64.57%  46.151         0.93936E-04        50.432    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5220    -169.7816489        0.2188845335E-01   64.50%  46.137         0.35875E-04        50.403    %
 lbfgs> steps:   5221    -169.7816488        0.2119043132E-01   64.40%  46.130         0.43252E-04        50.472    %
 lbfgs> steps:   5222    -169.7816374        0.1916327861E-01   64.29%  46.128         0.57585E-04        50.564    %
 lbfgs> steps:   5223    -169.7816258        0.2363681482E-01   64.20%  46.146         0.60588E-04        50.668    %
tangent vector problem for image       20 WMINUS and WPLUS=    0.1705302566E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5224    -169.7816487        0.1768391968E-01   64.20%  46.150         0.15983E-04        50.633    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5225    -169.7816513        0.2800612112E-01   64.19%  46.199         0.69186E-04        50.566    %
 lbfgs> steps:   5226    -169.7816731        0.1901131044E-01   64.19%  46.180         0.17198E-04        50.530    %
 lbfgs> steps:   5227    -169.7816553        0.2267646497E-01   64.17%  46.170         0.30527E-04        50.504    %
 lbfgs> steps:   5228    -169.7816609        0.1912532683E-01   64.16%  46.179         0.21909E-04        50.514    %
 lbfgs> steps:   5229    -169.7816288        0.2327962020E-01   64.11%  46.227         0.83622E-04        50.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5230    -169.7816194        0.1961712102E-01   64.08%  46.229         0.34372E-04        50.631    %
 lbfgs> steps:   5231    -169.7816073        0.2313840516E-01   64.07%  46.229         0.39124E-04        50.615    %
 lbfgs> steps:   5232    -169.7816012        0.2129463521E-01   64.06%  46.236         0.33895E-04        50.615    %
 lbfgs> steps:   5233    -169.7813155        0.3608938147E-01   63.97%  46.413         0.35693E-03        50.834    %
 lbfgs> steps:   5234    -169.7815401        0.3273695300E-01   63.99%  46.271         0.18576E-03        50.608    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5235    -169.7816178        0.3302891516E-01   64.03%  46.183         0.16986E-03        50.505    %
 lbfgs> steps:   5236    -169.7816503        0.1518701373E-01   64.01%  46.188         0.41013E-04        50.504    %
 lbfgs> steps:   5237    -169.7815969        0.2525187772E-01   64.00%  46.239         0.94920E-04        50.556    %
 lbfgs> steps:   5238    -169.7816378        0.1556377915E-01   64.01%  46.211         0.54549E-04        50.514    %
 lbfgs> steps:   5239    -169.7816407        0.2114919942E-01   64.03%  46.218         0.28312E-04        50.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5240    -169.7816443        0.1652393644E-01   64.03%  46.220         0.68587E-05        50.500    %
 lbfgs> steps:   5241    -169.7815367        0.3689428956E-01   64.04%  46.274         0.83103E-04        50.529    %
 lbfgs> steps:   5242    -169.7816131        0.1980709800E-01   64.05%  46.249         0.55144E-04        50.488    %
 lbfgs> steps:   5243    -169.7816025        0.2007909496E-01   64.06%  46.247         0.34132E-04        50.459    %
 lbfgs> steps:   5244    -169.7815984        0.1243858512E-01   64.05%  46.254         0.25042E-04        50.465    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5245    -169.7815537        0.2251783187E-01   64.05%  46.289         0.60510E-04        50.485    %
 lbfgs> steps:   5246    -169.7815404        0.1824101375E-01   64.04%  46.287         0.13457E-04        50.471    %
 lbfgs> steps:   5247    -169.7810674        0.4535157699E-01   63.96%  46.343         0.23476E-03        50.340    %
tangent vector problem for image      477 WMINUS and WPLUS=    0.3410605132E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5248    -169.7813190        0.2486819073E-01   63.98%  46.302         0.92657E-04        50.374    %
 lbfgs> steps:   5249    -169.7813220        0.2391071286E-01   63.94%  46.269         0.31475E-04        50.366    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5250    -169.7812869        0.1493910256E-01   63.93%  46.271         0.32027E-04        50.341    %
 lbfgs> steps:   5251    -169.7812228        0.2018506662E-01   63.93%  46.289         0.43334E-04        50.316    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5252    -169.7811736        0.1698001553E-01   63.91%  46.289         0.34195E-04        50.291    %
 lbfgs> steps:   5253    -169.7808917        0.2345812019E-01   63.84%  46.305         0.17321E-03        50.185    %
 lbfgs> steps:   5254    -169.7807752        0.2055325324E-01   63.82%  46.317         0.77562E-04        50.141    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5255    -169.7804739        0.2112124662E-01   63.77%  46.354         0.18394E-03        50.055    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5256    -169.7805159        0.1825363236E-01   63.78%  46.346         0.23977E-04        50.058    %
 lbfgs> steps:   5257    -169.7807955        0.2282384078E-01   63.85%  46.314         0.19048E-03        50.149    %
 lbfgs> steps:   5258    -169.7806472        0.2024742216E-01   63.82%  46.329         0.10032E-03        50.098    %
 lbfgs> steps:   5259    -169.7805194        0.1614987432E-01   63.80%  46.347         0.84373E-04        50.058    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5260    -169.7802400        0.2482420910E-01   63.80%  46.400         0.16830E-03        49.999    %
 lbfgs> steps:   5261    -169.7802989        0.2158265154E-01   63.80%  46.380         0.50638E-04        50.007    %
 lbfgs> steps:   5262    -169.7802014        0.2299932839E-01   63.78%  46.366         0.87891E-04        49.977    %
 lbfgs> steps:   5263    -169.7801523        0.2068611887E-01   63.77%  46.366         0.37202E-04        49.960    %
 lbfgs> steps:   5264    -169.7801496        0.2031555268E-01   63.77%  46.357         0.24409E-04        49.956    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5265    -169.7800801        0.2162886559E-01   63.74%  46.351         0.69894E-04        49.933    %
 lbfgs> steps:   5266    -169.7799631        0.2717839858E-01   63.71%  46.366         0.88624E-04        49.914    %
 lbfgs> steps:   5267    -169.7800234        0.1841834981E-01   63.73%  46.362         0.24995E-04        49.920    %
 lbfgs> steps:   5268    -169.7800750        0.2327349754E-01   63.77%  46.382         0.51703E-04        49.949    %
 lbfgs> steps:   5269    -169.7800876        0.1755182241E-01   63.77%  46.386         0.15704E-04        49.953    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5270    -169.7800693        0.2253773541E-01   63.79%  46.415         0.48478E-04        49.968    %
tangent vector problem for image      478 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5271    -169.7800747        0.1911537556E-01   63.79%  46.422         0.13182E-04        49.972    %
 lbfgs> steps:   5272    -169.7800541        0.2106023083E-01   63.81%  46.452         0.44023E-04        49.989    %
 lbfgs> steps:   5273    -169.7800465        0.1858652037E-01   63.82%  46.474         0.27886E-04        49.999    %
 lbfgs> steps:   5274    -169.7800130        0.2299825791E-01   63.86%  46.543         0.70983E-04        50.037    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5275    -169.7800312        0.1583329397E-01   63.86%  46.531         0.14086E-04        50.035    %
 lbfgs> steps:   5276    -169.7800126        0.2455015409E-01   63.90%  46.561         0.46023E-04        50.062    %
 lbfgs> steps:   5277    -169.7800264        0.1806062337E-01   63.89%  46.547         0.14671E-04        50.057    %
 lbfgs> steps:   5278    -169.7800091        0.2411262633E-01   63.89%  46.536         0.38314E-04        50.060    %
 lbfgs> steps:   5279    -169.7800207        0.1634478427E-01   63.89%  46.539         0.83682E-05        50.061    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5280    -169.7800069        0.2214687082E-01   63.91%  46.559         0.20352E-04        50.075    %
 lbfgs> steps:   5281    -169.7800126        0.1564690724E-01   63.90%  46.551         0.13080E-04        50.073    %
 lbfgs> steps:   5282    -169.7800064        0.1927412435E-01   63.92%  46.560         0.24394E-04        50.081    %
 lbfgs> steps:   5283    -169.7800046        0.1580047039E-01   63.92%  46.568         0.12579E-04        50.088    %
 lbfgs> steps:   5284    -169.7798930        0.3270288016E-01   64.01%  46.674         0.11609E-03        50.162    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5285    -169.7799509        0.1952714796E-01   63.98%  46.629         0.32342E-04        50.136    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5286    -169.7799528        0.2014054427E-01   63.96%  46.604         0.20853E-04        50.124    %
 lbfgs> steps:   5287    -169.7799554        0.1370872261E-01   63.96%  46.609         0.65585E-05        50.127    %
 lbfgs> steps:   5288    -169.7798157        0.4232646422E-01   64.02%  46.688         0.71369E-04        50.177    %
 lbfgs> steps:   5289    -169.7799380        0.1804892992E-01   63.97%  46.624         0.53248E-04        50.138    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5290    -169.7799396        0.2096694958E-01   63.95%  46.600         0.32125E-04        50.123    %
 lbfgs> steps:   5291    -169.7799427        0.1544292682E-01   63.95%  46.604         0.59839E-05        50.124    %
 lbfgs> steps:   5292    -169.7798294        0.3950199100E-01   64.01%  46.667         0.53627E-04        50.157    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5293    -169.7799216        0.1782307571E-01   63.96%  46.619         0.39785E-04        50.127    %
 lbfgs> steps:   5294    -169.7799187        0.1942842031E-01   63.95%  46.606         0.29463E-04        50.115    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5295    -169.7799178        0.1284937298E-01   63.95%  46.614         0.88576E-05        50.117    %
 lbfgs> steps:   5296    -169.7797869        0.4002902404E-01   64.02%  46.687         0.63045E-04        50.149    %
 lbfgs> steps:   5297    -169.7798903        0.1857355479E-01   63.98%  46.642         0.42040E-04        50.124    %
 lbfgs> steps:   5298    -169.7798855        0.2170060865E-01   63.96%  46.634         0.36362E-04        50.111    %
 lbfgs> steps:   5299    -169.7798853        0.1164679828E-01   63.97%  46.641         0.15464E-04        50.113    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5300    -169.7798049        0.3208588271E-01   64.02%  46.691         0.54277E-04        50.136    %
 rwg> NEB coordinates were saved to xyz file "neb.5300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5300"
 lbfgs> steps:   5301    -169.7798598        0.2773718264E-01   63.99%  46.660         0.33813E-04        56.571    %
tangent vector problem for image      477 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5302    -169.7798309        0.3358358684E-01   63.95%  46.635         0.43812E-04        56.396    %
 lbfgs> steps:   5303    -169.7798168        0.3140371140E-01   63.93%  46.634         0.99970E-05        56.301    %
 lbfgs> steps:   5304    -169.7792298        0.6145908592E-01   63.79%  46.651         0.16236E-03        54.877    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5305    -169.7791057        0.4917610470E-01   63.60%  46.546         0.10424E-03        53.806    %
 lbfgs> steps:   5306    -169.7790194        0.4404892678E-01   63.55%  46.504         0.45946E-04        53.308    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5307    -169.7789260        0.4011979096E-01   63.53%  46.467         0.43493E-04        52.903    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5308    -169.7788037        0.3652151298E-01   63.50%  46.430         0.53039E-04        52.460    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5309    -169.7779559        0.4593384930E-01   63.65%  46.263         0.29778E-03        51.230    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5310    -169.7778417        0.2616743977E-01   63.76%  46.203         0.84167E-04        51.248    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5311    -169.7778866        0.2825994300E-01   63.73%  46.215         0.37046E-04        50.913    %
 lbfgs> steps:   5312    -169.7778966        0.2743047141E-01   63.72%  46.226         0.41185E-04        50.606    %
 lbfgs> steps:   5313    -169.7777191        0.3771954273E-01   63.65%  46.475         0.34765E-03        51.368    %
 lbfgs> steps:   5314    -169.7772886        0.7076218699E-01   63.83%  46.377         0.13565E-03        50.039    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5315    -169.7776900        0.2576818458E-01   63.81%  46.295         0.10649E-03        49.856    %
 lbfgs> steps:   5316    -169.7777020        0.1958352332E-01   63.80%  46.306         0.25617E-04        49.849    %
 lbfgs> steps:   5317    -169.7776491        0.1820148621E-01   63.83%  46.320         0.42728E-04        49.744    %
 lbfgs> steps:   5318    -169.7771304        0.2626072967E-01   64.46%  46.491         0.34699E-03        49.124    %
 lbfgs> steps:   5319    -169.7769760        0.4629709252E-01   64.52%  46.460         0.85011E-04        48.687    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5320    -169.7772412        0.2770857518E-01   64.23%  46.373         0.12497E-03        48.810    %
 lbfgs> steps:   5321    -169.7772001        0.2796060098E-01   64.25%  46.363         0.43409E-04        48.735    %
 lbfgs> steps:   5322    -169.7772085        0.1769090083E-01   64.22%  46.348         0.23407E-04        48.708    %
 lbfgs> steps:   5323    -169.7770329        0.3021551908E-01   64.38%  46.376         0.95879E-04        48.571    %
 lbfgs> steps:   5324    -169.7770660        0.2051302633E-01   64.32%  46.356         0.24993E-04        48.576    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5325    -169.7769954        0.2549824596E-01   64.28%  46.347         0.55553E-04        48.523    %
 lbfgs> steps:   5326    -169.7769494        0.2097502677E-01   64.30%  46.347         0.33955E-04        48.460    %
 lbfgs> steps:   5327    -169.7767409        0.2474188289E-01   64.42%  46.361         0.11853E-03        48.256    %
 lbfgs> steps:   5328    -169.7766562        0.2041322611E-01   64.42%  46.358         0.55090E-04        48.171    %
 lbfgs> steps:   5329    -169.7764427        0.2754655323E-01   64.47%  46.379         0.13474E-03        47.982    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       19 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5330    -169.7764556        0.2422854700E-01   64.46%  46.370         0.27141E-04        47.947    %
 lbfgs> steps:   5331    -169.7763782        0.2779180950E-01   64.45%  46.366         0.11261E-03        47.796    %
 lbfgs> steps:   5332    -169.7765109        0.2635745687E-01   64.37%  46.346         0.10401E-03        47.884    %
 lbfgs> steps:   5333    -169.7766613        0.2613629001E-01   64.30%  46.330         0.98578E-04        48.013    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5334    -169.7766841        0.1739187566E-01   64.34%  46.318         0.41455E-04        47.986    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5335    -169.7766194        0.2107213304E-01   64.41%  46.337         0.66084E-04        47.959    %
 lbfgs> steps:   5336    -169.7766409        0.1375633189E-01   64.40%  46.336         0.16271E-04        47.964    %
 lbfgs> steps:   5337    -169.7766386        0.1927329641E-01   64.40%  46.356         0.26612E-04        47.970    %
 lbfgs> steps:   5338    -169.7766132        0.1857277449E-01   64.41%  46.371         0.25794E-04        47.957    %
 lbfgs> steps:   5339    -169.7765265        0.1814969185E-01   64.46%  46.429         0.85761E-04        47.918    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.5684341886E-13    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5340    -169.7759039        0.3914656459E-01   64.93%  46.859         0.49358E-03        48.149    %
 lbfgs> steps:   5341    -169.7760773        0.4125692462E-01   64.74%  46.675         0.15011E-03        47.937    %
 lbfgs> steps:   5342    -169.7763257        0.2201963535E-01   64.56%  46.514         0.16943E-03        47.843    %
 lbfgs> steps:   5343    -169.7762531        0.2841804947E-01   64.59%  46.541         0.58198E-04        47.844    %
 lbfgs> steps:   5344    -169.7762575        0.1748501601E-01   64.60%  46.541         0.21152E-04        47.833    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5345    -169.7753616        0.8876090869E-01   64.85%  46.731         0.30394E-03        47.911    %
 lbfgs> steps:   5346    -169.7761314        0.2549454227E-01   64.64%  46.569         0.20956E-03        47.814    %
 lbfgs> steps:   5347    -169.7761450        0.1646644640E-01   64.59%  46.523         0.30253E-04        47.786    %
 lbfgs> steps:   5348    -169.7760968        0.1346765847E-01   64.60%  46.532         0.39925E-04        47.774    %
 lbfgs> steps:   5349    -169.7759914        0.1690502157E-01   64.63%  46.551         0.81209E-04        47.762    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5350    -169.7756970        0.2195792802E-01   64.69%  46.573         0.20335E-03        47.741    %
 lbfgs> steps:   5351    -169.7747271        0.7080046777E-01   64.82%  46.636         0.42066E-03        47.725    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       19 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5352    -169.7754304        0.2424049612E-01   64.70%  46.575         0.23480E-03        47.691    %
 lbfgs> steps:   5353    -169.7753312        0.2168639068E-01   64.74%  46.582         0.87673E-04        47.678    %
 lbfgs> steps:   5354    -169.7752092        0.2459717518E-01   64.76%  46.581         0.11975E-03        47.632    %
tangent vector problem for image       21 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5355    -169.7746639        0.3509091824E-01   64.78%  46.644         0.40212E-03        47.482    %
 lbfgs> steps:   5356    -169.7744538        0.9175812569E-01   64.57%  46.600         0.28059E-03        47.300    %
 lbfgs> steps:   5357    -169.7753455        0.4139266957E-01   64.56%  46.506         0.24906E-03        47.392    %
 lbfgs> steps:   5358    -169.7757635        0.2378906233E-01   64.60%  46.459         0.29760E-03        47.514    %
 lbfgs> steps:   5359    -169.7757011        0.2198098414E-01   64.59%  46.449         0.62470E-04        47.483    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5360    -169.7756460        0.1624150745E-01   64.59%  46.452         0.47366E-04        47.475    %
 lbfgs> steps:   5361    -169.7753824        0.2720744959E-01   64.63%  46.487         0.17912E-03        47.458    %
 lbfgs> steps:   5362    -169.7755017        0.1700370721E-01   64.61%  46.464         0.76102E-04        47.465    %
 lbfgs> steps:   5363    -169.7754615        0.2206688622E-01   64.62%  46.454         0.33888E-04        47.458    %
 lbfgs> steps:   5364    -169.7753711        0.2370287062E-01   64.63%  46.451         0.62775E-04        47.448    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5365    -169.7748832        0.3311742932E-01   64.72%  46.444         0.30209E-03        47.416    %
 lbfgs> steps:   5366    -169.7745659        0.6614050820E-01   64.68%  46.449         0.17315E-03        47.367    %
 lbfgs> steps:   5367    -169.7751279        0.2716755820E-01   64.65%  46.425         0.16876E-03        47.389    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       17 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5368    -169.7752710        0.2269727464E-01   64.64%  46.421         0.89381E-04        47.398    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5369    -169.7752706        0.1402906084E-01   64.64%  46.417         0.20514E-04        47.388    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5370    -169.7751982        0.2309363645E-01   64.65%  46.427         0.48583E-04        47.382    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.8526512829E-13    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.8526512829E-13    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5371    -169.7752116        0.1927382690E-01   64.66%  46.427         0.14427E-04        47.379    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2842170943E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       14 WMINUS and WPLUS=    0.2842170943E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5372    -169.7750714        0.3181192103E-01   64.70%  46.468         0.13045E-03        47.361    %
 lbfgs> steps:   5373    -169.7750874        0.2264298993E-01   64.68%  46.442         0.26667E-04        47.342    %
 lbfgs> steps:   5374    -169.7750341        0.2347186997E-01   64.65%  46.401         0.42695E-04        47.312    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5375    -169.7750092        0.1859892586E-01   64.65%  46.405         0.33468E-04        47.299    %
 lbfgs> steps:   5376    -169.7748778        0.2574062361E-01   64.64%  46.430         0.88154E-04        47.275    %
 lbfgs> steps:   5377    -169.7748614        0.1827138647E-01   64.62%  46.397         0.29429E-04        47.252    %
 lbfgs> steps:   5378    -169.7747871        0.2239147055E-01   64.60%  46.360         0.52491E-04        47.228    %
 lbfgs> steps:   5379    -169.7747562        0.1826197771E-01   64.59%  46.349         0.22995E-04        47.217    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5380    -169.7746258        0.2416786930E-01   64.57%  46.332         0.76759E-04        47.192    %
 lbfgs> steps:   5381    -169.7745722        0.2081805388E-01   64.54%  46.316         0.36301E-04        47.176    %
 lbfgs> steps:   5382    -169.7744353        0.2476697188E-01   64.49%  46.293         0.81460E-04        47.135    %
tangent vector problem for image       12 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5383    -169.7744256        0.2122996533E-01   64.48%  46.284         0.22818E-04        47.123    %
 lbfgs> steps:   5384    -169.7743591        0.2406249411E-01   64.44%  46.275         0.74670E-04        47.094    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5385    -169.7744199        0.2321808018E-01   64.45%  46.272         0.50415E-04        47.097    %
 lbfgs> steps:   5386    -169.7745105        0.1793685081E-01   64.47%  46.273         0.58244E-04        47.103    %
 lbfgs> steps:   5387    -169.7745657        0.1989318912E-01   64.50%  46.284         0.48953E-04        47.116    %
 lbfgs> steps:   5388    -169.7745563        0.1356443107E-01   64.50%  46.283         0.19096E-04        47.116    %
 lbfgs> steps:   5389    -169.7745157        0.1827449599E-01   64.52%  46.300         0.35231E-04        47.129    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5390    -169.7745333        0.1298072943E-01   64.53%  46.304         0.12784E-04        47.131    %
tangent vector problem for image      478 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5391    -169.7745384        0.1671395471E-01   64.56%  46.328         0.20769E-04        47.147    %
 lbfgs> steps:   5392    -169.7745240        0.1622036690E-01   64.58%  46.348         0.14089E-04        47.161    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5393    -169.7744112        0.1515609386E-01   64.71%  46.474         0.84220E-04        47.245    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.4263256415E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5394    -169.7743870        0.2181588144E-01   64.76%  46.521         0.30239E-04        47.264    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5395    -169.7744278        0.1641704621E-01   64.72%  46.480         0.28743E-04        47.230    %
 lbfgs> steps:   5396    -169.7744321        0.1802324477E-01   64.71%  46.478         0.25244E-04        47.214    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.3979039320E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5397    -169.7744244        0.1185644635E-01   64.73%  46.490         0.94907E-05        47.220    %
 lbfgs> steps:   5398    -169.7742816        0.3145717721E-01   64.83%  46.596         0.63447E-04        47.283    %
 lbfgs> steps:   5399    -169.7743742        0.1575176211E-01   64.76%  46.528         0.42442E-04        47.236    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5400    -169.7743620        0.1991960816E-01   64.76%  46.521         0.19640E-04        47.224    %
 rwg> NEB coordinates were saved to xyz file "neb.5400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5400"
tangent vector problem for image      498 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5401    -169.7743624        0.2633418177E-01   64.76%  46.525         0.77124E-05        56.474    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5402    -169.7741000        0.5707670418E-01   64.83%  46.601         0.66901E-04        56.434    %
 lbfgs> steps:   5403    -169.7743144        0.3519836458E-01   64.72%  46.512         0.62163E-04        56.345    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5404    -169.7743066        0.3748588229E-01   64.55%  46.392         0.71991E-04        56.108    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5405    -169.7742927        0.3292238343E-01   64.41%  46.307         0.40322E-04        55.832    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5406    -169.7741262        0.3701768278E-01   64.04%  46.101         0.10335E-03        54.896    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5407    -169.7738567        0.4095458345E-01   63.60%  45.827         0.14651E-03        53.581    %
 lbfgs> steps:   5408    -169.7737798        0.4057428563E-01   63.48%  45.757         0.41171E-04        53.169    %
tangent vector problem for image       20 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5409    -169.7732478        0.3231798713E-01   62.75%  45.317         0.28736E-03        50.949    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5410    -169.7722561        0.1061620386       62.73%  45.254         0.20408E-03        49.870    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5411    -169.7730898        0.3325222939E-01   62.71%  45.294         0.81484E-04        50.011    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      484 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5412    -169.7731377        0.2191103514E-01   62.73%  45.331         0.37402E-04        49.924    %
 lbfgs> steps:   5413    -169.7731489        0.5706063855E-01   63.07%  45.703         0.20868E-03        50.481    %
 lbfgs> steps:   5414    -169.7730714        0.2927841360E-01   62.89%  45.500         0.14830E-03        49.572    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5415    -169.7729677        0.2400111086E-01   62.92%  45.461         0.78959E-04        49.298    %
 lbfgs> steps:   5416    -169.7728780        0.2376373518E-01   62.99%  45.482         0.68080E-04        49.092    %
 lbfgs> steps:   5417    -169.7725276        0.3088882377E-01   63.31%  45.701         0.26522E-03        48.682    %
 lbfgs> steps:   5418    -169.7723178        0.5078084593E-01   63.37%  45.676         0.10035E-03        48.518    %
 lbfgs> steps:   5419    -169.7725693        0.2810492438E-01   63.20%  45.590         0.96018E-04        48.518    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5420    -169.7726004        0.2136797532E-01   63.13%  45.570         0.44398E-04        48.461    %
 lbfgs> steps:   5421    -169.7725586        0.1873009897E-01   63.09%  45.548         0.60736E-04        48.344    %
 lbfgs> steps:   5422    -169.7723212        0.3052472376E-01   63.11%  45.590         0.19351E-03        48.081    %
 lbfgs> steps:   5423    -169.7723596        0.2520339247E-01   63.11%  45.602         0.36588E-04        48.053    %
 lbfgs> steps:   5424    -169.7724096        0.2242648018E-01   63.12%  45.609         0.26113E-04        48.048    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.5400124792E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      489 WMINUS and WPLUS=    0.5400124792E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5425    -169.7724621        0.3062260079E-01   63.21%  45.738         0.13464E-03        48.111    %
 lbfgs> steps:   5426    -169.7724130        0.3672643790E-01   63.22%  45.755         0.84925E-04        48.009    %
 lbfgs> steps:   5427    -169.7724593        0.2180656901E-01   63.20%  45.719         0.31015E-04        47.976    %
 lbfgs> steps:   5428    -169.7724349        0.2572684297E-01   63.20%  45.734         0.67044E-04        47.910    %
 lbfgs> steps:   5429    -169.7724291        0.2184872012E-01   63.22%  45.754         0.61091E-04        47.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5430    -169.7723052        0.3920572390E-01   63.40%  45.965         0.36479E-03        47.778    %
 lbfgs> steps:   5431    -169.7723943        0.2599396428E-01   63.40%  45.956         0.28940E-04        47.767    %
 lbfgs> steps:   5432    -169.7724436        0.2928463312E-01   63.37%  45.923         0.52660E-04        47.755    %
 lbfgs> steps:   5433    -169.7724881        0.2873932380E-01   63.39%  45.947         0.57216E-04        47.751    %
 lbfgs> steps:   5434    -169.7727149        0.4208189588E-01   63.41%  46.202         0.43183E-03        47.792    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5435    -169.7728623        0.6862648392E-01   63.39%  46.283         0.16507E-03        47.782    %
 lbfgs> steps:   5436    -169.7730902        0.4373934669E-01   63.40%  46.115         0.18455E-03        47.752    %
 lbfgs> steps:   5437    -169.7733593        0.3577219868E-01   63.49%  46.089         0.97921E-04        47.772    %
 lbfgs> steps:   5438    -169.7735282        0.2502792057E-01   63.49%  46.058         0.91318E-04        47.765    %
 lbfgs> steps:   5439    -169.7737512        0.2742424816E-01   63.52%  46.103         0.69351E-04        47.782    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5440    -169.7741604        0.3002518964E-01   63.60%  46.211         0.13800E-03        47.823    %
 lbfgs> steps:   5441    -169.7750197        0.6346992153E-01   63.86%  46.614         0.39583E-03        48.056    %
 lbfgs> steps:   5442    -169.7749876        0.3773567977E-01   63.77%  46.400         0.20351E-03        47.958    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5443    -169.7749328        0.2716738495E-01   63.77%  46.323         0.92866E-04        47.950    %
 lbfgs> steps:   5444    -169.7750181        0.2288520085E-01   63.80%  46.322         0.44019E-04        47.976    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5445    -169.7754519        0.3201441675E-01   63.91%  46.447         0.14021E-03        48.083    %
 lbfgs> steps:   5446    -169.7756563        0.3337188400E-01   63.96%  46.488         0.66056E-04        48.143    %
 lbfgs> steps:   5447    -169.7758620        0.3075332474E-01   64.02%  46.502         0.44301E-04        48.196    %
 lbfgs> steps:   5448    -169.7765622        0.3987348148E-01   64.24%  46.626         0.20463E-03        48.407    %
 lbfgs> steps:   5449    -169.7765443        0.4619022344E-01   64.23%  46.590         0.60691E-04        48.390    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5450    -169.7764583        0.2640485887E-01   64.19%  46.528         0.58537E-04        48.340    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5451    -169.7764891        0.2707384328E-01   64.22%  46.537         0.39345E-04        48.351    %
 lbfgs> steps:   5452    -169.7765733        0.2033232558E-01   64.23%  46.548         0.26177E-04        48.365    %
 lbfgs> steps:   5453    -169.7769874        0.3807832828E-01   64.32%  46.699         0.15924E-03        48.463    %
 lbfgs> steps:   5454    -169.7769103        0.2453069068E-01   64.30%  46.640         0.47261E-04        48.434    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5455    -169.7768406        0.2541836670E-01   64.29%  46.610         0.50277E-04        48.428    %
 lbfgs> steps:   5456    -169.7768956        0.2208507669E-01   64.31%  46.619         0.23796E-04        48.442    %
 lbfgs> steps:   5457    -169.7772369        0.3258447948E-01   64.40%  46.736         0.13503E-03        48.539    %
 lbfgs> steps:   5458    -169.7772110        0.2285261561E-01   64.38%  46.708         0.26108E-04        48.519    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5459    -169.7773047        0.2370748982E-01   64.41%  46.717         0.34742E-04        48.549    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5460    -169.7775436        0.2721266502E-01   64.48%  46.774         0.69558E-04        48.623    %
 lbfgs> steps:   5461    -169.7778833        0.3792866345E-01   64.58%  46.864         0.12666E-03        48.728    %
 lbfgs> steps:   5462    -169.7780016        0.2219593192E-01   64.61%  46.867         0.28932E-04        48.744    %
 lbfgs> steps:   5463    -169.7781809        0.2939411544E-01   64.67%  46.921         0.49057E-04        48.805    %
 lbfgs> steps:   5464    -169.7782561        0.2337044489E-01   64.70%  46.934         0.23115E-04        48.828    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5465    -169.7788011        0.4443947390E-01   64.90%  47.194         0.20707E-03        49.028    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5466    -169.7786015        0.2569974398E-01   64.82%  47.039         0.10944E-03        48.941    %
 lbfgs> steps:   5467    -169.7784986        0.3457682110E-01   64.81%  47.002         0.48500E-04        48.930    %
 lbfgs> steps:   5468    -169.7786163        0.1828886239E-01   64.83%  47.023         0.25633E-04        48.948    %
 lbfgs> steps:   5469    -169.7788684        0.3635476711E-01   64.92%  47.143         0.90128E-04        49.040    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5470    -169.7788092        0.2207225604E-01   64.89%  47.089         0.40248E-04        49.013    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5471    -169.7788387        0.2296222220E-01   64.91%  47.090         0.30818E-04        49.038    %
 lbfgs> steps:   5472    -169.7789401        0.1893316218E-01   64.94%  47.118         0.29111E-04        49.072    %
 lbfgs> steps:   5473    -169.7801150        0.1101962085       65.57%  48.022         0.70213E-03        49.824    %
 lbfgs> steps:   5474    -169.7795918        0.3695302206E-01   65.13%  47.329         0.48126E-03        49.308    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5475    -169.7786225        0.4006006453E-01   64.82%  47.014         0.28204E-03        48.978    %
 lbfgs> steps:   5476    -169.7788425        0.2423466526E-01   64.87%  47.056         0.49003E-04        49.033    %
 lbfgs> steps:   5477    -169.7793893        0.4054483044E-01   65.07%  47.257         0.17767E-03        49.251    %
 lbfgs> steps:   5478    -169.7790179        0.1762686705E-01   64.92%  47.104         0.13047E-03        49.090    %
 lbfgs> steps:   5479    -169.7792144        0.2426729315E-01   64.99%  47.176         0.59951E-04        49.172    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5480    -169.7793536        0.1536057018E-01   65.03%  47.217         0.38122E-04        49.219    %
 lbfgs> steps:   5481    -169.7795659        0.3281319695E-01   65.11%  47.300         0.73042E-04        49.309    %
 lbfgs> steps:   5482    -169.7794679        0.2243734477E-01   65.08%  47.258         0.39116E-04        49.268    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5483    -169.7793826        0.2073481806E-01   65.05%  47.237         0.34178E-04        49.245    %
tangent vector problem for image      480 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5484    -169.7794365        0.1556948621E-01   65.07%  47.250         0.15579E-04        49.262    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.8526512829E-13    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5485    -169.7795886        0.2394865458E-01   65.12%  47.304         0.46897E-04        49.327    %
 lbfgs> steps:   5486    -169.7796342        0.2114333992E-01   65.14%  47.320         0.18979E-04        49.349    %
 lbfgs> steps:   5487    -169.7805184        0.5695719006E-01   65.53%  47.855         0.43169E-03        49.889    %
 lbfgs> steps:   5488    -169.7801736        0.3156283376E-01   65.33%  47.558         0.19585E-03        49.618    %
 lbfgs> steps:   5489    -169.7799420        0.2600145462E-01   65.22%  47.424         0.98141E-04        49.489    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5490    -169.7800745        0.1538835160E-01   65.27%  47.478         0.43931E-04        49.546    %
 lbfgs> steps:   5491    -169.7803129        0.3702505320E-01   65.38%  47.621         0.10844E-03        49.689    %
 lbfgs> steps:   5492    -169.7801931        0.2268590109E-01   65.32%  47.534         0.63574E-04        49.607    %
 lbfgs> steps:   5493    -169.7801240        0.2314148520E-01   65.29%  47.500         0.33617E-04        49.575    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5494    -169.7801684        0.1540424143E-01   65.30%  47.515         0.15265E-04        49.591    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5495    -169.7803787        0.3623309326E-01   65.40%  47.638         0.97344E-04        49.716    %
 lbfgs> steps:   5496    -169.7803130        0.2232442979E-01   65.36%  47.583         0.42313E-04        49.664    %
 lbfgs> steps:   5497    -169.7802593        0.2494453652E-01   65.34%  47.567         0.42014E-04        49.646    %
 lbfgs> steps:   5498    -169.7803254        0.1621246268E-01   65.36%  47.588         0.21665E-04        49.670    %
 lbfgs> steps:   5499    -169.7806159        0.6626533241E-01   65.56%  47.843         0.21871E-03        49.935    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5500    -169.7805215        0.2750643193E-01   65.42%  47.676         0.13126E-03        49.764    %
 rwg> NEB coordinates were saved to xyz file "neb.5500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5500"
 lbfgs> steps:   5501    -169.7803887        0.3348220871E-01   65.36%  47.624         0.52171E-04        57.828    %
 lbfgs> steps:   5502    -169.7804112        0.2842045528E-01   65.36%  47.632         0.11340E-04        57.758    %
 lbfgs> steps:   5503    -169.7804395        0.6723644646E-01   65.46%  47.810         0.14474E-03        57.204    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5504    -169.7803493        0.4183925201E-01   65.32%  47.696         0.95647E-04        56.694    %
tangent vector problem for image        2 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       10 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      489 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5505    -169.7796471        0.4258822147E-01   65.04%  47.539         0.20895E-03        54.646    %
 lbfgs> steps:   5506    -169.7793954        0.4227431408E-01   65.04%  47.513         0.12413E-03        53.420    %
 lbfgs> steps:   5507    -169.7789295        0.3783220805E-01   65.75%  47.441         0.29241E-03        52.984    %
 lbfgs> steps:   5508    -169.7787567        0.6156529454E-01   66.09%  47.447         0.15081E-03        53.073    %
 lbfgs> steps:   5509    -169.7790882        0.2850206287E-01   65.84%  47.450         0.88717E-04        52.478    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5510    -169.7792170        0.2684741091E-01   65.74%  47.469         0.61385E-04        52.008    %
 lbfgs> steps:   5511    -169.7792823        0.2309236074E-01   65.74%  47.486         0.57073E-04        51.699    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3126388037E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5512    -169.7794501        0.4113762660E-01   65.78%  47.733         0.33231E-03        52.003    %
 lbfgs> steps:   5513    -169.7793589        0.3839617061E-01   65.89%  47.618         0.10100E-03        51.300    %
 lbfgs> steps:   5514    -169.7793359        0.2216283739E-01   65.92%  47.548         0.65920E-04        51.101    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5515    -169.7793372        0.2229034289E-01   65.96%  47.556         0.40321E-04        50.995    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.3410605132E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5516    -169.7793295        0.2846616724E-01   66.09%  47.595         0.11758E-03        50.756    %
 lbfgs> steps:   5517    -169.7791869        0.4337011990E-01   66.92%  47.723         0.36572E-03        50.179    %
 lbfgs> steps:   5518    -169.7791239        0.3770818963E-01   66.90%  47.659         0.82771E-04        50.136    %
 lbfgs> steps:   5519    -169.7791770        0.2495346371E-01   66.63%  47.587         0.11302E-03        50.214    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5520    -169.7792021        0.2587726398E-01   66.63%  47.582         0.33341E-04        50.157    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1705302566E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5521    -169.7791887        0.2246479982E-01   66.61%  47.565         0.38086E-04        50.113    %
 lbfgs> steps:   5522    -169.7787696        0.4928263614E-01   66.77%  47.659         0.42021E-03        49.782    %
 lbfgs> steps:   5523    -169.7789687        0.3711003842E-01   66.45%  47.535         0.17763E-03        49.735    %
 lbfgs> steps:   5524    -169.7791372        0.2179819267E-01   66.41%  47.491         0.10422E-03        49.808    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5525    -169.7791843        0.2428344982E-01   66.44%  47.490         0.41849E-04        49.795    %
 lbfgs> steps:   5526    -169.7791848        0.1839298512E-01   66.42%  47.484         0.36491E-04        49.745    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      491 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5527    -169.7785375        0.7135708941E-01   66.67%  47.657         0.60333E-03        49.357    %
 lbfgs> steps:   5528    -169.7791264        0.3689276935E-01   66.41%  47.484         0.35851E-03        49.415    %
 lbfgs> steps:   5529    -169.7790659        0.4354392244E-01   66.30%  47.398         0.14394E-03        49.523    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5530    -169.7791603        0.1815637953E-01   66.29%  47.405         0.79435E-04        49.434    %
 lbfgs> steps:   5531    -169.7790934        0.3349241599E-01   66.40%  47.466         0.17467E-03        49.305    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.4547473509E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5532    -169.7791464        0.1903679091E-01   66.33%  47.419         0.86588E-04        49.335    %
 lbfgs> steps:   5533    -169.7791440        0.2406103301E-01   66.31%  47.412         0.33567E-04        49.351    %
 lbfgs> steps:   5534    -169.7791483        0.1881266299E-01   66.32%  47.415         0.24484E-04        49.325    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5535    -169.7790106        0.4068207790E-01   66.47%  47.487         0.24654E-03        49.205    %
 lbfgs> steps:   5536    -169.7790861        0.2484216511E-01   66.36%  47.429         0.91937E-04        49.179    %
 lbfgs> steps:   5537    -169.7790391        0.2570092476E-01   66.24%  47.378         0.74166E-04        49.151    %
 lbfgs> steps:   5538    -169.7790394        0.1659804110E-01   66.26%  47.383         0.50425E-04        49.114    %
 lbfgs> steps:   5539    -169.7788802        0.3853691886E-01   66.48%  47.470         0.25252E-03        49.005    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5540    -169.7789620        0.2277723597E-01   66.32%  47.403         0.10879E-03        48.995    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5541    -169.7789176        0.2921360484E-01   66.20%  47.357         0.10029E-03        48.991    %
 lbfgs> steps:   5542    -169.7789277        0.1930984504E-01   66.22%  47.358         0.42229E-04        48.964    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5543    -169.7788293        0.3267245326E-01   66.37%  47.409         0.17600E-03        48.888    %
 lbfgs> steps:   5544    -169.7788692        0.2096565706E-01   66.27%  47.362         0.87624E-04        48.891    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5545    -169.7788304        0.2750799139E-01   66.21%  47.339         0.72003E-04        48.886    %
 lbfgs> steps:   5546    -169.7788319        0.1838734114E-01   66.23%  47.337         0.37706E-04        48.861    %
 lbfgs> steps:   5547    -169.7786861        0.3421818216E-01   66.39%  47.380         0.19607E-03        48.786    %
 lbfgs> steps:   5548    -169.7787379        0.2194361363E-01   66.30%  47.341         0.82915E-04        48.779    %
 lbfgs> steps:   5549    -169.7786695        0.2822933688E-01   66.21%  47.307         0.87305E-04        48.751    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5550    -169.7786756        0.1703533981E-01   66.23%  47.304         0.35122E-04        48.728    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5551    -169.7786202        0.2541157876E-01   66.31%  47.324         0.97813E-04        48.695    %
 lbfgs> steps:   5552    -169.7786155        0.1866157102E-01   66.28%  47.310         0.26921E-04        48.676    %
 lbfgs> steps:   5553    -169.7785363        0.2450628360E-01   66.26%  47.297         0.81253E-04        48.616    %
 lbfgs> steps:   5554    -169.7784916        0.2176946751E-01   66.28%  47.296         0.64799E-04        48.569    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5555    -169.7782686        0.2419606589E-01   66.39%  47.309         0.22801E-03        48.415    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        4 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5556    -169.7782545        0.2147254931E-01   66.39%  47.302         0.36215E-04        48.382    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5557    -169.7783673        0.2711438327E-01   66.35%  47.277         0.93013E-04        48.423    %
 lbfgs> steps:   5558    -169.7784004        0.2309025300E-01   66.34%  47.254         0.37067E-04        48.391    %
 lbfgs> steps:   5559    -169.7784767        0.2425140578E-01   66.25%  47.213         0.11945E-03        48.350    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5560    -169.7785060        0.1658069076E-01   66.26%  47.215         0.22718E-04        48.373    %
 lbfgs> steps:   5561    -169.7784753        0.1949662154E-01   66.33%  47.240         0.62988E-04        48.398    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      497 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5562    -169.7785087        0.1749178441E-01   66.33%  47.242         0.33670E-04        48.402    %
 lbfgs> steps:   5563    -169.7785276        0.1459303923E-01   66.34%  47.252         0.21045E-04        48.404    %
 lbfgs> steps:   5564    -169.7785417        0.1956939138E-01   66.38%  47.287         0.33445E-04        48.425    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5565    -169.7785442        0.1822860797E-01   66.40%  47.309         0.26178E-04        48.430    %
 lbfgs> steps:   5566    -169.7785166        0.2183745825E-01   66.49%  47.418         0.10218E-03        48.449    %
 lbfgs> steps:   5567    -169.7785387        0.2066332818E-01   66.47%  47.378         0.43768E-04        48.440    %
 lbfgs> steps:   5568    -169.7785490        0.1491659998E-01   66.47%  47.363         0.25582E-04        48.434    %
 lbfgs> steps:   5569    -169.7785510        0.1310492929E-01   66.48%  47.374         0.14904E-04        48.437    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5570    -169.7785463        0.1890976861E-01   66.57%  47.455         0.63722E-04        48.457    %
 lbfgs> steps:   5571    -169.7785487        0.1574207121E-01   66.57%  47.458         0.25086E-04        48.458    %
 lbfgs> steps:   5572    -169.7785537        0.1675741014E-01   66.58%  47.468         0.24729E-04        48.462    %
 lbfgs> steps:   5573    -169.7785523        0.1937987669E-01   66.61%  47.497         0.40587E-04        48.476    %
 lbfgs> steps:   5574    -169.7785478        0.2107786323E-01   66.61%  47.499         0.32861E-04        48.481    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5575    -169.7785613        0.1652129381E-01   66.60%  47.485         0.20923E-04        48.480    %
 lbfgs> steps:   5576    -169.7785697        0.1704331368E-01   66.61%  47.485         0.30568E-04        48.484    %
 lbfgs> steps:   5577    -169.7785733        0.1402206842E-01   66.62%  47.489         0.11065E-04        48.483    %
 lbfgs> steps:   5578    -169.7785753        0.1495986332E-01   66.63%  47.505         0.15012E-04        48.486    %
 lbfgs> steps:   5579    -169.7785759        0.1502743064E-01   66.66%  47.526         0.19418E-04        48.490    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5580    -169.7785675        0.2122088164E-01   66.74%  47.611         0.60385E-04        48.508    %
 lbfgs> steps:   5581    -169.7785712        0.2034531847E-01   66.74%  47.605         0.16574E-04        48.507    %
 lbfgs> steps:   5582    -169.7785753        0.1443833660E-01   66.71%  47.572         0.25593E-04        48.500    %
 lbfgs> steps:   5583    -169.7785743        0.1396606547E-01   66.72%  47.586         0.12085E-04        48.509    %
 lbfgs> steps:   5584    -169.7785707        0.1370382556E-01   66.76%  47.616         0.20248E-04        48.522    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5585    -169.7783080        0.3153886950E-01   67.31%  48.275         0.37214E-03        48.764    %
 lbfgs> steps:   5586    -169.7783655        0.5090414020E-01   67.04%  47.922         0.20518E-03        48.660    %
 lbfgs> steps:   5587    -169.7784761        0.3504461994E-01   66.47%  47.420         0.31681E-03        48.450    %
 lbfgs> steps:   5588    -169.7782354        0.6840361027E-01   66.29%  47.255         0.10606E-03        48.354    %
 lbfgs> steps:   5589    -169.7785462        0.2395441240E-01   66.39%  47.321         0.55817E-04        48.391    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5590    -169.7784471        0.4372300324E-01   66.74%  47.617         0.19368E-03        48.519    %
 lbfgs> steps:   5591    -169.7785532        0.1687153544E-01   66.48%  47.388         0.12810E-03        48.413    %
 lbfgs> steps:   5592    -169.7785182        0.2849591238E-01   66.55%  47.446         0.52006E-04        48.432    %
 lbfgs> steps:   5593    -169.7785435        0.1238009512E-01   66.55%  47.444         0.11503E-04        48.431    %
 lbfgs> steps:   5594    -169.7783277        0.5502466762E-01   66.69%  47.579         0.83677E-04        48.487    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5595    -169.7785230        0.1866504645E-01   66.59%  47.484         0.55518E-04        48.443    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5596    -169.7784990        0.2163992780E-01   66.57%  47.471         0.16378E-04        48.430    %
 lbfgs> steps:   5597    -169.7785099        0.1148584066E-01   66.58%  47.481         0.78090E-05        48.435    %
 lbfgs> steps:   5598    -169.7784275        0.3773909549E-01   66.67%  47.560         0.45550E-04        48.470    %
 lbfgs> steps:   5599    -169.7784919        0.1681479850E-01   66.61%  47.507         0.29059E-04        48.441    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5600    -169.7784639        0.1935517140E-01   66.59%  47.495         0.16370E-04        48.425    %
 rwg> NEB coordinates were saved to xyz file "neb.5600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5600"
 lbfgs> steps:   5601    -169.7784730        0.2338711864E-01   66.60%  47.503         0.65425E-05        54.316    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5602    -169.7784329        0.3702325149E-01   66.64%  47.548         0.26872E-04        54.295    %
 lbfgs> steps:   5603    -169.7784494        0.2840811686E-01   66.59%  47.511         0.18885E-04        54.231    %
 lbfgs> steps:   5604    -169.7783986        0.3143034881E-01   66.50%  47.456         0.29867E-04        54.089    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5605    -169.7783790        0.2822384267E-01   66.45%  47.432         0.12378E-04        53.961    %
 lbfgs> steps:   5606    -169.7780795        0.4705344698E-01   66.16%  47.336         0.93527E-04        52.829    %
 lbfgs> steps:   5607    -169.7777685        0.4840864375E-01   65.80%  47.140         0.12722E-03        51.503    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5608    -169.7776817        0.4660352237E-01   65.69%  47.078         0.46890E-04        51.044    %
 lbfgs> steps:   5609    -169.7771473        0.2777633576E-01   65.50%  46.684         0.27012E-03        50.031    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5610    -169.7772330        0.3613551778E-01   65.55%  46.772         0.69546E-04        49.727    %
 lbfgs> steps:   5611    -169.7773588        0.2198788119E-01   65.57%  46.828         0.44988E-04        49.698    %
 lbfgs> steps:   5612    -169.7769093        0.1165238850       66.66%  47.747         0.50822E-03        53.462    %
 lbfgs> steps:   5613    -169.7773924        0.2777132338E-01   65.68%  46.931         0.42789E-03        49.540    %
 lbfgs> steps:   5614    -169.7771548        0.4434473541E-01   65.67%  46.816         0.79945E-04        49.245    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5615    -169.7772431        0.2188189244E-01   65.66%  46.798         0.21310E-04        49.235    %
 lbfgs> steps:   5616    -169.7772893        0.4640501425E-01   65.70%  46.955         0.10030E-03        49.556    %
 lbfgs> steps:   5617    -169.7772839        0.1782345404E-01   65.66%  46.838         0.70775E-04        49.241    %
 lbfgs> steps:   5618    -169.7772786        0.2408788610E-01   65.68%  46.866         0.24013E-04        49.226    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5619    -169.7773083        0.1712886496E-01   65.69%  46.885         0.14169E-04        49.253    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5620    -169.7773432        0.3412585514E-01   65.74%  46.990         0.70109E-04        49.536    %
 lbfgs> steps:   5621    -169.7773159        0.1833830659E-01   65.70%  46.923         0.40681E-04        49.304    %
 lbfgs> steps:   5622    -169.7772526        0.2074430694E-01   65.69%  46.901         0.26877E-04        49.186    %
 lbfgs> steps:   5623    -169.7772229        0.1942627886E-01   65.69%  46.898         0.19622E-04        49.134    %
 lbfgs> steps:   5624    -169.7766965        0.3472940501E-01   65.77%  46.960         0.29191E-03        48.831    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5625    -169.7767228        0.2873436541E-01   65.71%  46.853         0.93082E-04        48.562    %
 lbfgs> steps:   5626    -169.7767836        0.2057851764E-01   65.71%  46.830         0.39299E-04        48.547    %
 lbfgs> steps:   5627    -169.7768021        0.1803281348E-01   65.72%  46.828         0.16344E-04        48.540    %
 lbfgs> steps:   5628    -169.7767480        0.2086334973E-01   65.75%  46.842         0.37875E-04        48.485    %
 lbfgs> steps:   5629    -169.7766947        0.1948005469E-01   65.78%  46.839         0.38266E-04        48.431    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5630    -169.7764614        0.2417642906E-01   65.93%  46.869         0.13703E-03        48.328    %
 lbfgs> steps:   5631    -169.7763921        0.2593382366E-01   65.96%  46.884         0.50882E-04        48.259    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5632    -169.7764577        0.1844152017E-01   65.93%  46.878         0.32557E-04        48.267    %
 lbfgs> steps:   5633    -169.7764446        0.2362029852E-01   65.93%  46.918         0.69175E-04        48.260    %
 lbfgs> steps:   5634    -169.7763827        0.1614332986E-01   65.96%  46.912         0.44854E-04        48.219    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5635    -169.7762239        0.2061646369E-01   66.06%  46.933         0.88728E-04        48.159    %
 lbfgs> steps:   5636    -169.7761229        0.2031664854E-01   66.13%  46.956         0.63162E-04        48.129    %
 lbfgs> steps:   5637    -169.7756878        0.2977895621E-01   66.38%  47.071         0.24649E-03        48.075    %
 lbfgs> steps:   5638    -169.7759566        0.1818375071E-01   66.20%  47.019         0.13275E-03        48.106    %
 lbfgs> steps:   5639    -169.7759607        0.2823758108E-01   66.17%  47.024         0.28828E-04        48.117    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5640    -169.7760264        0.2129285063E-01   66.13%  47.015         0.28829E-04        48.128    %
 lbfgs> steps:   5641    -169.7761029        0.2964136318E-01   66.03%  47.032         0.75187E-04        48.176    %
 lbfgs> steps:   5642    -169.7761882        0.1721928953E-01   65.96%  47.022         0.42119E-04        48.195    %
 lbfgs> steps:   5643    -169.7761612        0.2369707595E-01   65.99%  47.025         0.21470E-04        48.191    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5644    -169.7761724        0.1519219580E-01   65.98%  47.029         0.92036E-05        48.195    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5645    -169.7760731        0.3091644300E-01   66.03%  47.061         0.45179E-04        48.194    %
 lbfgs> steps:   5646    -169.7761361        0.1846036402E-01   66.00%  47.048         0.21829E-04        48.199    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5647    -169.7761319        0.2373571451E-01   65.99%  47.052         0.25375E-04        48.214    %
 lbfgs> steps:   5648    -169.7761281        0.1546604393E-01   65.99%  47.056         0.11366E-04        48.213    %
 lbfgs> steps:   5649    -169.7759828        0.3387769768E-01   66.04%  47.100         0.60847E-04        48.221    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5650    -169.7760514        0.1932325162E-01   66.01%  47.080         0.22726E-04        48.220    %
 lbfgs> steps:   5651    -169.7760279        0.2256217997E-01   65.97%  47.081         0.33383E-04        48.235    %
 lbfgs> steps:   5652    -169.7760084        0.1527212571E-01   65.98%  47.087         0.16090E-04        48.233    %
 lbfgs> steps:   5653    -169.7758008        0.3474854403E-01   66.03%  47.144         0.83026E-04        48.247    %
 lbfgs> steps:   5654    -169.7758631        0.2124598896E-01   65.99%  47.130         0.23884E-04        48.249    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5655    -169.7757879        0.2355034303E-01   65.93%  47.142         0.58356E-04        48.269    %
 lbfgs> steps:   5656    -169.7757655        0.1479100457E-01   65.94%  47.147         0.19333E-04        48.266    %
 lbfgs> steps:   5657    -169.7756442        0.2715108063E-01   65.98%  47.182         0.55277E-04        48.270    %
 lbfgs> steps:   5658    -169.7756527        0.1912065134E-01   65.95%  47.177         0.16646E-04        48.272    %
 lbfgs> steps:   5659    -169.7754732        0.2701665504E-01   65.89%  47.208         0.94184E-04        48.302    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5660    -169.7754312        0.2148791555E-01   65.90%  47.213         0.27822E-04        48.299    %
 lbfgs> steps:   5661    -169.7752770        0.3289885250E-01   65.94%  47.220         0.72551E-04        48.271    %
 lbfgs> steps:   5662    -169.7752412        0.2176395278E-01   65.91%  47.231         0.51160E-04        48.289    %
 lbfgs> steps:   5663    -169.7752017        0.2745873152E-01   65.89%  47.237         0.33354E-04        48.302    %
 lbfgs> steps:   5664    -169.7752134        0.1707160482E-01   65.90%  47.230         0.20628E-04        48.287    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5665    -169.7751962        0.2725072144E-01   65.94%  47.228         0.54258E-04        48.260    %
 lbfgs> steps:   5666    -169.7752184        0.1695429482E-01   65.92%  47.217         0.16185E-04        48.260    %
 lbfgs> steps:   5667    -169.7752119        0.1925147487E-01   65.91%  47.214         0.24206E-04        48.263    %
 lbfgs> steps:   5668    -169.7752095        0.1677146328E-01   65.91%  47.210         0.17817E-04        48.253    %
 lbfgs> steps:   5669    -169.7751330        0.2431379873E-01   65.96%  47.225         0.11797E-03        48.192    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5670    -169.7751641        0.1417481578E-01   65.93%  47.214         0.34790E-04        48.211    %
 lbfgs> steps:   5671    -169.7751684        0.1556141367E-01   65.94%  47.222         0.12342E-04        48.221    %
 lbfgs> steps:   5672    -169.7751590        0.1708991881E-01   65.96%  47.236         0.22041E-04        48.223    %
 lbfgs> steps:   5673    -169.7750204        0.3258048551E-01   66.07%  47.386         0.16598E-03        48.255    %
 lbfgs> steps:   5674    -169.7750709        0.3865673662E-01   66.02%  47.395         0.10984E-03        48.303    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5675    -169.7751660        0.3384183888E-01   65.92%  47.296         0.14274E-03        48.312    %
 lbfgs> steps:   5676    -169.7750894        0.3864554272E-01   65.84%  47.173         0.12045E-03        48.209    %
 lbfgs> steps:   5677    -169.7751689        0.1757802899E-01   65.90%  47.203         0.56598E-04        48.225    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5678    -169.7751233        0.2562546868E-01   65.98%  47.297         0.10233E-03        48.260    %
 lbfgs> steps:   5679    -169.7751518        0.1448332140E-01   65.95%  47.249         0.43723E-04        48.242    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5680    -169.7751526        0.1455420942E-01   65.96%  47.259         0.92510E-05        48.249    %
 lbfgs> steps:   5681    -169.7751514        0.1169939653E-01   65.97%  47.272         0.95848E-05        48.255    %
 lbfgs> steps:   5682    -169.7750916        0.2790832458E-01   66.08%  47.387         0.79158E-04        48.301    %
 lbfgs> steps:   5683    -169.7751399        0.1550075258E-01   66.02%  47.315         0.61271E-04        48.273    %
 lbfgs> steps:   5684    -169.7751064        0.2432362131E-01   66.01%  47.307         0.31069E-04        48.268    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5685    -169.7751245        0.1458951205E-01   66.01%  47.305         0.77616E-05        48.266    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       10 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5686    -169.7751074        0.2188805079E-01   66.04%  47.330         0.22739E-04        48.279    %
 lbfgs> steps:   5687    -169.7751129        0.1299454644E-01   66.02%  47.318         0.17141E-04        48.272    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5688    -169.7750998        0.1684148689E-01   66.04%  47.327         0.14813E-04        48.277    %
 lbfgs> steps:   5689    -169.7750977        0.1251942486E-01   66.04%  47.333         0.64236E-05        48.281    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5690    -169.7750171        0.2899282776E-01   66.13%  47.406         0.54726E-04        48.321    %
 lbfgs> steps:   5691    -169.7750509        0.1512399667E-01   66.09%  47.371         0.27817E-04        48.300    %
 lbfgs> steps:   5692    -169.7750176        0.1947116084E-01   66.10%  47.375         0.23671E-04        48.296    %
 lbfgs> steps:   5693    -169.7750227        0.1185037152E-01   66.10%  47.377         0.59846E-05        48.298    %
 lbfgs> steps:   5694    -169.7749284        0.3665815147E-01   66.16%  47.425         0.43964E-04        48.326    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      488 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5695    -169.7749955        0.1572172051E-01   66.12%  47.395         0.33848E-04        48.305    %
 lbfgs> steps:   5696    -169.7749681        0.2171453096E-01   66.12%  47.397         0.23818E-04        48.301    %
 lbfgs> steps:   5697    -169.7749784        0.1410861123E-01   66.12%  47.397         0.83807E-05        48.303    %
 lbfgs> steps:   5698    -169.7749449        0.2873402088E-01   66.15%  47.422         0.33591E-04        48.320    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5699    -169.7749630        0.1467476792E-01   66.13%  47.408         0.23707E-04        48.308    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5700    -169.7749353        0.2173623357E-01   66.13%  47.415         0.23313E-04        48.307    %
 rwg> NEB coordinates were saved to xyz file "neb.5700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5700"
 lbfgs> steps:   5701    -169.7749447        0.2588790244E-01   66.13%  47.414         0.90872E-05        54.364    %
 lbfgs> steps:   5702    -169.7748379        0.4972139793E-01   66.14%  47.426         0.51331E-04        54.331    %
 lbfgs> steps:   5703    -169.7749153        0.3337970123E-01   66.11%  47.407         0.38212E-04        54.283    %
 lbfgs> steps:   5704    -169.7748373        0.3747658467E-01   66.03%  47.371         0.46144E-04        54.104    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5705    -169.7747889        0.3554767599E-01   65.94%  47.332         0.25656E-04        53.901    %
 lbfgs> steps:   5706    -169.7740174        0.5421215205E-01   65.20%  46.979         0.29391E-03        51.595    %
 lbfgs> steps:   5707    -169.7736910        0.3693227855E-01   64.85%  46.789         0.19244E-03        50.552    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.5115907697E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5708    -169.7736655        0.3148090151E-01   64.83%  46.761         0.50060E-04        50.372    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5709    -169.7738046        0.3076889844E-01   64.88%  46.811         0.54149E-04        50.385    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5710    -169.7739667        0.2733101329E-01   64.95%  46.875         0.79822E-04        50.472    %
 lbfgs> steps:   5711    -169.7739575        0.2733045981E-01   65.01%  46.898         0.78592E-04        50.348    %
 lbfgs> steps:   5712    -169.7739128        0.2022520560E-01   65.00%  46.875         0.43074E-04        50.165    %
 lbfgs> steps:   5713    -169.7738305        0.2644098927E-01   65.06%  46.883         0.82488E-04        49.918    %
 lbfgs> steps:   5714    -169.7737828        0.2256212152E-01   65.06%  46.852         0.44653E-04        49.739    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5715    -169.7736294        0.2650341020E-01   65.08%  46.790         0.11197E-03        49.432    %
 lbfgs> steps:   5716    -169.7736153        0.1900857291E-01   65.10%  46.777         0.33013E-04        49.367    %
 lbfgs> steps:   5717    -169.7736321        0.2331768477E-01   65.11%  46.791         0.25470E-04        49.364    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5718    -169.7736180        0.2136702090E-01   65.12%  46.787         0.26605E-04        49.316    %
 lbfgs> steps:   5719    -169.7735049        0.2786302583E-01   65.22%  46.835         0.15167E-03        49.123    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5720    -169.7735553        0.2370348198E-01   65.20%  46.815         0.38066E-04        49.138    %
tangent vector problem for image       21 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5721    -169.7735892        0.1752872100E-01   65.17%  46.802         0.34445E-04        49.174    %
 lbfgs> steps:   5722    -169.7736059        0.1704802624E-01   65.18%  46.815         0.25320E-04        49.194    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5723    -169.7736017        0.1480337908E-01   65.21%  46.836         0.29080E-04        49.164    %
 lbfgs> steps:   5724    -169.7734844        0.2680249755E-01   65.44%  47.059         0.21540E-03        49.155    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5725    -169.7735665        0.2305637866E-01   65.36%  46.980         0.82630E-04        49.133    %
 lbfgs> steps:   5726    -169.7736110        0.2139308063E-01   65.28%  46.920         0.73625E-04        49.134    %
 lbfgs> steps:   5727    -169.7736160        0.1351663673E-01   65.30%  46.934         0.19910E-04        49.128    %
 lbfgs> steps:   5728    -169.7735633        0.2738727050E-01   65.41%  47.023         0.86240E-04        49.149    %
 lbfgs> steps:   5729    -169.7735997        0.2015541680E-01   65.35%  46.979         0.44184E-04        49.130    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.4547473509E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5730    -169.7735996        0.2258826927E-01   65.30%  46.946         0.49301E-04        49.131    %
 lbfgs> steps:   5731    -169.7736044        0.1271719416E-01   65.32%  46.956         0.17391E-04        49.129    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5732    -169.7733478        0.5476323538E-01   65.51%  47.096         0.15085E-03        49.181    %
 lbfgs> steps:   5733    -169.7735766        0.2211706460E-01   65.36%  46.986         0.11614E-03        49.125    %
 lbfgs> steps:   5734    -169.7735604        0.2120974891E-01   65.30%  46.950         0.35815E-04        49.115    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5735    -169.7735646        0.1327748544E-01   65.32%  46.962         0.17508E-04        49.112    %
 lbfgs> steps:   5736    -169.7734539        0.3754451646E-01   65.46%  47.064         0.10757E-03        49.148    %
 lbfgs> steps:   5737    -169.7735362        0.1768021645E-01   65.38%  47.000         0.63469E-04        49.110    %
 lbfgs> steps:   5738    -169.7735117        0.2282016414E-01   65.35%  46.988         0.30709E-04        49.099    %
 lbfgs> steps:   5739    -169.7735200        0.1451398762E-01   65.36%  46.994         0.10273E-04        49.097    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5740    -169.7734189        0.3826770022E-01   65.46%  47.066         0.74335E-04        49.124    %
 lbfgs> steps:   5741    -169.7734941        0.1646685575E-01   65.39%  47.017         0.53247E-04        49.093    %
 lbfgs> steps:   5742    -169.7734744        0.2005548418E-01   65.38%  47.016         0.26106E-04        49.084    %
tangent vector problem for image      495 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5743    -169.7734794        0.1260671320E-01   65.39%  47.021         0.11116E-04        49.085    %
 lbfgs> steps:   5744    -169.7734377        0.2789344541E-01   65.45%  47.069         0.49246E-04        49.104    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5745    -169.7734574        0.1529257220E-01   65.42%  47.046         0.30769E-04        49.089    %
 lbfgs> steps:   5746    -169.7734318        0.1563994785E-01   65.41%  47.052         0.26464E-04        49.083    %
 lbfgs> steps:   5747    -169.7734266        0.1107550734E-01   65.42%  47.060         0.96943E-05        49.085    %
 lbfgs> steps:   5748    -169.7733205        0.2870292033E-01   65.51%  47.139         0.71011E-04        49.111    %
 lbfgs> steps:   5749    -169.7733554        0.1848602733E-01   65.47%  47.106         0.25654E-04        49.092    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5750    -169.7733224        0.1689944370E-01   65.45%  47.093         0.23642E-04        49.082    %
 lbfgs> steps:   5751    -169.7733129        0.1108965339E-01   65.47%  47.107         0.15388E-04        49.088    %
 lbfgs> steps:   5752    -169.7731500        0.3228244368E-01   65.59%  47.213         0.97187E-04        49.130    %
 lbfgs> steps:   5753    -169.7732199        0.1889327045E-01   65.52%  47.156         0.43726E-04        49.105    %
 lbfgs> steps:   5754    -169.7732111        0.2098623138E-01   65.49%  47.127         0.28321E-04        49.091    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5755    -169.7732081        0.1168830002E-01   65.50%  47.141         0.14410E-04        49.095    %
 lbfgs> steps:   5756    -169.7729857        0.4491709407E-01   65.64%  47.263         0.10434E-03        49.144    %
 lbfgs> steps:   5757    -169.7731619        0.1834614776E-01   65.54%  47.171         0.75322E-04        49.101    %
 lbfgs> steps:   5758    -169.7731627        0.1920048361E-01   65.51%  47.144         0.29610E-04        49.082    %
 lbfgs> steps:   5759    -169.7731600        0.1115702720E-01   65.52%  47.156         0.13106E-04        49.088    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5760    -169.7730622        0.3198272818E-01   65.61%  47.233         0.65141E-04        49.127    %
tangent vector problem for image       17 WMINUS and WPLUS=     0.000000000        0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5761    -169.7731292        0.1584922378E-01   65.55%  47.182         0.43591E-04        49.097    %
 lbfgs> steps:   5762    -169.7731226        0.1797047902E-01   65.54%  47.170         0.22670E-04        49.089    %
 lbfgs> steps:   5763    -169.7731207        0.1122405950E-01   65.55%  47.178         0.10519E-04        49.093    %
 lbfgs> steps:   5764    -169.7730662        0.2529685609E-01   65.61%  47.230         0.44717E-04        49.124    %
tangent vector problem for image       18 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5765    -169.7730900        0.1458918957E-01   65.58%  47.204         0.24577E-04        49.106    %
 lbfgs> steps:   5766    -169.7730725        0.1633384795E-01   65.57%  47.200         0.23838E-04        49.101    %
 lbfgs> steps:   5767    -169.7730605        0.1219744973E-01   65.58%  47.209         0.10636E-04        49.106    %
 lbfgs> steps:   5768    -169.7728847        0.3094196118E-01   65.71%  47.311         0.96226E-04        49.170    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5769    -169.7729467        0.1800198583E-01   65.65%  47.261         0.39372E-04        49.136    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5770    -169.7729022        0.2160637236E-01   65.61%  47.238         0.38224E-04        49.115    %
 lbfgs> steps:   5771    -169.7729066        0.1122598596E-01   65.63%  47.252         0.17675E-04        49.125    %
 lbfgs> steps:   5772    -169.7728026        0.3240118975E-01   65.74%  47.330         0.69152E-04        49.179    %
 lbfgs> steps:   5773    -169.7728691        0.1577900973E-01   65.66%  47.275         0.46451E-04        49.140    %
 lbfgs> steps:   5774    -169.7728593        0.1699933740E-01   65.64%  47.264         0.14403E-04        49.132    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5775    -169.7728576        0.1169573373E-01   65.65%  47.270         0.70297E-05        49.136    %
 lbfgs> steps:   5776    -169.7727918        0.2698194295E-01   65.73%  47.327         0.50135E-04        49.175    %
 lbfgs> steps:   5777    -169.7728215        0.1516435692E-01   65.68%  47.295         0.27101E-04        49.152    %
 lbfgs> steps:   5778    -169.7727935        0.1718112775E-01   65.66%  47.284         0.23346E-04        49.142    %
 lbfgs> steps:   5779    -169.7727827        0.1345583580E-01   65.67%  47.290         0.90673E-05        49.146    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5780    -169.7720798        0.6983004216E-01   65.87%  47.487         0.21850E-03        49.285    %
 lbfgs> steps:   5781    -169.7726388        0.2019611982E-01   65.69%  47.321         0.15308E-03        49.164    %
 lbfgs> steps:   5782    -169.7727224        0.2379131043E-01   65.64%  47.273         0.62373E-04        49.130    %
 lbfgs> steps:   5783    -169.7727097        0.1494650938E-01   65.64%  47.281         0.14753E-04        49.133    %
 lbfgs> steps:   5784    -169.7723333        0.5102178054E-01   65.75%  47.388         0.12673E-03        49.207    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5785    -169.7726598        0.1769898124E-01   65.66%  47.298         0.10206E-03        49.141    %
 lbfgs> steps:   5786    -169.7726846        0.2453879808E-01   65.65%  47.286         0.30202E-04        49.134    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5787    -169.7726797        0.1295415353E-01   65.65%  47.289         0.13476E-04        49.134    %
 lbfgs> steps:   5788    -169.7724749        0.3977019507E-01   65.71%  47.341         0.74295E-04        49.171    %
 lbfgs> steps:   5789    -169.7726364        0.1646276411E-01   65.67%  47.304         0.52284E-04        49.144    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5790    -169.7726607        0.2261360132E-01   65.66%  47.299         0.28858E-04        49.142    %
 lbfgs> steps:   5791    -169.7726515        0.1357619782E-01   65.66%  47.302         0.12972E-04        49.143    %
 lbfgs> steps:   5792    -169.7725353        0.3024832074E-01   65.69%  47.331         0.49400E-04        49.164    %
 lbfgs> steps:   5793    -169.7726177        0.1487605460E-01   65.67%  47.313         0.32975E-04        49.152    %
tangent vector problem for image       19 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5794    -169.7726426        0.2377624669E-01   65.68%  47.317         0.29297E-04        49.158    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5795    -169.7726333        0.1266381395E-01   65.68%  47.315         0.14214E-04        49.155    %
 lbfgs> steps:   5796    -169.7725734        0.2342185429E-01   65.69%  47.328         0.30765E-04        49.164    %
 lbfgs> steps:   5797    -169.7726144        0.1141673213E-01   65.68%  47.322         0.21010E-04        49.160    %
 lbfgs> steps:   5798    -169.7726272        0.1395770475E-01   65.69%  47.329         0.11065E-04        49.166    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1705302566E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5799    -169.7726206        0.9750050793E-02   65.69%  47.331         0.48741E-05        49.168    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5800    -169.7725810        0.1879913190E-01   65.72%  47.357         0.22140E-04        49.188    %
 rwg> NEB coordinates were saved to xyz file "neb.5800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5800"
 lbfgs> steps:   5801    -169.7725980        0.2252816487E-01   65.72%  47.357         0.11422E-04        52.588    %
 lbfgs> steps:   5802    -169.7724723        0.6176839334E-01   65.75%  47.403         0.14831E-03        52.430    %
 lbfgs> steps:   5803    -169.7726101        0.3028178592E-01   65.71%  47.357         0.10005E-03        52.466    %
 lbfgs> steps:   5804    -169.7725805        0.2594167566E-01   65.62%  47.286         0.29393E-04        52.308    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5805    -169.7725401        0.2609708836E-01   65.57%  47.243         0.25899E-04        52.198    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.3410605132E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5806    -169.7725030        0.2754699654E-01   65.47%  47.182         0.37827E-04        51.859    %
 lbfgs> steps:   5807    -169.7723046        0.3709073825E-01   65.11%  46.953         0.11889E-03        50.724    %
 lbfgs> steps:   5808    -169.7716718        0.5827250418E-01   64.45%  46.364         0.32570E-03        48.762    %
 lbfgs> steps:   5809    -169.7717553        0.4214005855E-01   64.50%  46.317         0.71001E-04        48.608    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5810    -169.7719506        0.2594014650E-01   64.57%  46.478         0.90008E-04        48.618    %
 lbfgs> steps:   5811    -169.7721036        0.2654332520E-01   64.79%  46.734         0.13148E-03        49.099    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5812    -169.7720484        0.1859244846E-01   64.72%  46.640         0.59400E-04        48.733    %
 lbfgs> steps:   5813    -169.7719450        0.3034127248E-01   64.82%  46.675         0.81577E-04        48.437    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5814    -169.7718999        0.2521336527E-01   64.85%  46.642         0.49613E-04        48.237    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5815    -169.7717970        0.2057764176E-01   65.01%  46.608         0.91309E-04        47.928    %
 lbfgs> steps:   5816    -169.7716891        0.2344540832E-01   65.22%  46.620         0.80480E-04        47.733    %
 lbfgs> steps:   5817    -169.7716532        0.1897657001E-01   65.32%  46.636         0.35563E-04        47.672    %
 lbfgs> steps:   5818    -169.7715530        0.2425128985E-01   65.55%  46.692         0.74228E-04        47.588    %
 lbfgs> steps:   5819    -169.7715338        0.2181856996E-01   65.52%  46.713         0.30544E-04        47.599    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5820    -169.7713988        0.2319838828E-01   65.51%  46.797         0.96631E-04        47.661    %
 lbfgs> steps:   5821    -169.7713535        0.2250283581E-01   65.53%  46.830         0.38618E-04        47.697    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5822    -169.7714148        0.1881253222E-01   65.47%  46.797         0.35766E-04        47.688    %
 lbfgs> steps:   5823    -169.7714319        0.1996646773E-01   65.42%  46.804         0.35718E-04        47.734    %
 lbfgs> steps:   5824    -169.7714367        0.1480475735E-01   65.41%  46.809         0.12729E-04        47.749    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5825    -169.7713139        0.3102205229E-01   65.46%  46.889         0.65218E-04        47.832    %
 lbfgs> steps:   5826    -169.7713805        0.1756304246E-01   65.42%  46.854         0.25617E-04        47.806    %
 lbfgs> steps:   5827    -169.7713731        0.1796863731E-01   65.41%  46.856         0.18388E-04        47.818    %
 lbfgs> steps:   5828    -169.7713538        0.1385771917E-01   65.41%  46.872         0.15057E-04        47.836    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5829    -169.7712896        0.1766889181E-01   65.43%  46.917         0.39170E-04        47.892    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5830    -169.7712723        0.1506498378E-01   65.43%  46.923         0.12181E-04        47.901    %
 lbfgs> steps:   5831    -169.7710667        0.2310664711E-01   65.41%  47.007         0.10204E-03        48.013    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5832    -169.7711195        0.1735327684E-01   65.41%  46.977         0.28204E-04        47.967    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5833    -169.7711427        0.1395682952E-01   65.42%  46.968         0.16449E-04        47.942    %
 lbfgs> steps:   5834    -169.7711032        0.1566662310E-01   65.43%  46.991         0.22407E-04        47.948    %
tangent vector problem for image        7 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5835    -169.7710300        0.1561011833E-01   65.47%  47.034         0.37836E-04        47.961    %
 lbfgs> steps:   5836    -169.7706353        0.2515792360E-01   65.64%  47.271         0.17680E-03        48.033    %
 lbfgs> steps:   5837    -169.7708096        0.2662016433E-01   65.62%  47.186         0.83780E-04        47.934    %
 lbfgs> steps:   5838    -169.7711159        0.2460018522E-01   65.54%  47.009         0.15235E-03        47.844    %
 lbfgs> steps:   5839    -169.7711452        0.3975477609E-01   65.51%  46.945         0.81609E-04        47.808    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5840    -169.7711421        0.1453354934E-01   65.52%  46.991         0.61789E-04        47.838    %
 lbfgs> steps:   5841    -169.7710711        0.1382152921E-01   65.54%  47.031         0.40965E-04        47.862    %
 lbfgs> steps:   5842    -169.7709705        0.1259692855E-01   65.56%  47.087         0.49683E-04        47.891    %
 lbfgs> steps:   5843    -169.7704463        0.2309789609E-01   65.76%  47.409         0.23206E-03        48.066    %
 lbfgs> steps:   5844    -169.7707053        0.2739912076E-01   65.71%  47.267         0.11882E-03        47.966    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5845    -169.7710176        0.1907302974E-01   65.59%  47.080         0.15261E-03        47.854    %
 lbfgs> steps:   5846    -169.7709426        0.2429299350E-01   65.60%  47.105         0.33500E-04        47.862    %
 lbfgs> steps:   5847    -169.7709535        0.1117431576E-01   65.60%  47.108         0.95272E-05        47.865    %
 lbfgs> steps:   5848    -169.7704835        0.5943194271E-01   65.70%  47.264         0.12501E-03        47.962    %
tangent vector problem for image        4 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5849    -169.7708849        0.1740829385E-01   65.62%  47.142         0.95952E-04        47.881    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5850    -169.7708903        0.1901051664E-01   65.60%  47.125         0.19559E-04        47.864    %
 lbfgs> steps:   5851    -169.7708857        0.1138070381E-01   65.61%  47.134         0.85515E-05        47.870    %
 lbfgs> steps:   5852    -169.7706918        0.3973526366E-01   65.68%  47.220         0.64355E-04        47.925    %
 lbfgs> steps:   5853    -169.7708452        0.1589365290E-01   65.63%  47.159         0.47986E-04        47.881    %
 lbfgs> steps:   5854    -169.7708408        0.1917980327E-01   65.62%  47.150         0.23209E-04        47.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5855    -169.7708372        0.1342086790E-01   65.63%  47.157         0.67368E-05        47.868    %
 lbfgs> steps:   5856    -169.7706811        0.3534466515E-01   65.69%  47.231         0.53184E-04        47.909    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5857    -169.7707810        0.1590412325E-01   65.65%  47.186         0.36870E-04        47.874    %
 lbfgs> steps:   5858    -169.7707657        0.2020903906E-01   65.66%  47.184         0.29717E-04        47.854    %
 lbfgs> steps:   5859    -169.7707605        0.1264968091E-01   65.66%  47.190         0.88774E-05        47.858    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5860    -169.7706152        0.3416523079E-01   65.71%  47.253         0.49845E-04        47.893    %
 lbfgs> steps:   5861    -169.7707033        0.1615034751E-01   65.68%  47.217         0.34597E-04        47.862    %
 lbfgs> steps:   5862    -169.7706795        0.1851883009E-01   65.69%  47.220         0.32238E-04        47.843    %
 lbfgs> steps:   5863    -169.7706728        0.1124657468E-01   65.69%  47.225         0.10437E-04        47.847    %
 lbfgs> steps:   5864    -169.7706057        0.2257454128E-01   65.72%  47.262         0.30736E-04        47.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5865    -169.7706071        0.1548525256E-01   65.72%  47.256         0.16936E-04        47.853    %
 lbfgs> steps:   5866    -169.7705183        0.1732557921E-01   65.74%  47.281         0.50986E-04        47.828    %
 lbfgs> steps:   5867    -169.7704696        0.1486574051E-01   65.76%  47.297         0.18497E-04        47.826    %
 lbfgs> steps:   5868    -169.7703898        0.1966901952E-01   65.77%  47.328         0.35322E-04        47.836    %
 lbfgs> steps:   5869    -169.7703193        0.1574239956E-01   65.79%  47.349         0.27572E-04        47.827    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5870    -169.7700986        0.1989177249E-01   65.85%  47.418         0.75674E-04        47.808    %
 lbfgs> steps:   5871    -169.7701805        0.2317229381E-01   65.82%  47.389         0.46645E-04        47.822    %
 lbfgs> steps:   5872    -169.7701568        0.1522563646E-01   65.82%  47.394         0.14849E-04        47.821    %
 lbfgs> steps:   5873    -169.7701384        0.1683710986E-01   65.82%  47.396         0.15825E-04        47.826    %
 lbfgs> steps:   5874    -169.7701115        0.1294678337E-01   65.83%  47.403         0.13084E-04        47.827    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5875    -169.7697518        0.3210270796E-01   65.90%  47.505         0.11952E-03        47.851    %
 lbfgs> steps:   5876    -169.7699509        0.1549084151E-01   65.86%  47.445         0.55997E-04        47.837    %
 lbfgs> steps:   5877    -169.7699555        0.2154684370E-01   65.86%  47.439         0.17619E-04        47.839    %
 lbfgs> steps:   5878    -169.7699600        0.1669259751E-01   65.86%  47.438         0.43899E-05        47.838    %
 lbfgs> steps:   5879    -169.7698281        0.2913462185E-01   65.88%  47.468         0.37741E-04        47.842    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5880    -169.7699173        0.1656322942E-01   65.87%  47.443         0.26452E-04        47.838    %
 lbfgs> steps:   5881    -169.7699697        0.2361977224E-01   65.87%  47.434         0.36236E-04        47.845    %
 lbfgs> steps:   5882    -169.7699669        0.1737876475E-01   65.87%  47.431         0.77047E-05        47.842    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5883    -169.7699206        0.1980151495E-01   65.87%  47.434         0.21845E-04        47.839    %
 lbfgs> steps:   5884    -169.7699513        0.1160476537E-01   65.87%  47.426         0.12550E-04        47.838    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5885    -169.7699565        0.1078372366E-01   65.87%  47.431         0.48232E-05        47.841    %
 lbfgs> steps:   5886    -169.7699462        0.1121121805E-01   65.89%  47.443         0.63447E-05        47.845    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5887    -169.7698175        0.2200842888E-01   66.06%  47.589         0.75490E-04        47.900    %
 lbfgs> steps:   5888    -169.7698498        0.1688589939E-01   66.03%  47.558         0.21674E-04        47.883    %
 lbfgs> steps:   5889    -169.7698488        0.1271603555E-01   66.02%  47.548         0.99303E-05        47.876    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5890    -169.7698050        0.1450499156E-01   66.05%  47.577         0.18719E-04        47.883    %
 lbfgs> steps:   5891    -169.7697416        0.1376177267E-01   66.11%  47.626         0.28872E-04        47.896    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.7673861546E-12    0.5400124792E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5892    -169.7694647        0.2055189807E-01   66.34%  47.829         0.11444E-03        47.953    %
 lbfgs> steps:   5893    -169.7694720        0.2593732542E-01   66.27%  47.767         0.38554E-04        47.923    %
 lbfgs> steps:   5894    -169.7696542        0.2696361717E-01   66.08%  47.600         0.89501E-04        47.877    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5895    -169.7698148        0.2799645861E-01   65.89%  47.445         0.89458E-04        47.835    %
 lbfgs> steps:   5896    -169.7698353        0.1499033984E-01   65.90%  47.452         0.15536E-04        47.836    %
 lbfgs> steps:   5897    -169.7690505        0.7412045424E-01   66.31%  47.815         0.19750E-03        47.943    %
 lbfgs> steps:   5898    -169.7697442        0.1885061776E-01   65.98%  47.513         0.15769E-03        47.847    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5899    -169.7697391        0.2608031640E-01   65.95%  47.490         0.23234E-04        47.833    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5900    -169.7697743        0.1554220986E-01   65.92%  47.470         0.12802E-04        47.829    %
 rwg> NEB coordinates were saved to xyz file "neb.5900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.5900"
 lbfgs> steps:   5901    -169.7695979        0.4596123026E-01   66.01%  47.543         0.50459E-04        51.569    %
 lbfgs> steps:   5902    -169.7697444        0.2271939203E-01   65.94%  47.488         0.36734E-04        51.492    %
 lbfgs> steps:   5903    -169.7697052        0.3204310695E-01   65.90%  47.484         0.25471E-04        51.244    %
 lbfgs> steps:   5904    -169.7697157        0.2699619927E-01   65.87%  47.473         0.11952E-04        51.094    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5905    -169.7694774        0.5016103034E-01   65.72%  47.428         0.12748E-03        49.705    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.8526512829E-13    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5906    -169.7695313        0.3359494249E-01   65.62%  47.364         0.60008E-04        49.279    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5907    -169.7693499        0.3452654494E-01   65.53%  47.186         0.15592E-03        49.225    %
 lbfgs> steps:   5908    -169.7693763        0.1957806118E-01   65.54%  47.173         0.25654E-04        49.263    %
 lbfgs> steps:   5909    -169.7693426        0.3864680975E-01   65.56%  47.246         0.63225E-04        48.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5910    -169.7693718        0.2069967552E-01   65.54%  47.193         0.39450E-04        48.821    %
 lbfgs> steps:   5911    -169.7693367        0.2486751612E-01   65.53%  47.183         0.22352E-04        48.655    %
 lbfgs> steps:   5912    -169.7693413        0.1816375200E-01   65.53%  47.182         0.79907E-05        48.612    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.3410605132E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5913    -169.7692387        0.3726990361E-01   65.55%  47.225         0.56477E-04        48.486    %
 lbfgs> steps:   5914    -169.7692781        0.2026102167E-01   65.52%  47.186         0.26385E-04        48.453    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5915    -169.7692019        0.2366087325E-01   65.49%  47.152         0.36948E-04        48.342    %
 lbfgs> steps:   5916    -169.7691884        0.1875032493E-01   65.48%  47.150         0.13723E-04        48.327    %
 lbfgs> steps:   5917    -169.7690310        0.3290369829E-01   65.50%  47.185         0.73240E-04        48.541    %
 lbfgs> steps:   5918    -169.7690459        0.1787956854E-01   65.47%  47.147         0.25442E-04        48.434    %
 lbfgs> steps:   5919    -169.7689954        0.2274238761E-01   65.47%  47.130         0.28005E-04        48.313    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5920    -169.7689815        0.1739511323E-01   65.47%  47.129         0.10936E-04        48.320    %
 lbfgs> steps:   5921    -169.7688378        0.2884593299E-01   65.52%  47.148         0.58340E-04        48.394    %
 lbfgs> steps:   5922    -169.7688395        0.1748270472E-01   65.50%  47.120         0.21972E-04        48.227    %
 lbfgs> steps:   5923    -169.7687812        0.2080615772E-01   65.51%  47.103         0.34051E-04        48.030    %
 lbfgs> steps:   5924    -169.7687327        0.1714960105E-01   65.52%  47.097         0.21448E-04        47.971    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5925    -169.7684356        0.2334952035E-01   65.62%  47.090         0.11273E-03        47.761    %
 lbfgs> steps:   5926    -169.7684030        0.1550572910E-01   65.61%  47.071         0.24932E-04        47.735    %
 lbfgs> steps:   5927    -169.7684743        0.2356525991E-01   65.59%  47.072         0.40789E-04        47.764    %
 lbfgs> steps:   5928    -169.7684191        0.1566391388E-01   65.60%  47.071         0.26736E-04        47.743    %
 lbfgs> steps:   5929    -169.7682926        0.2025985924E-01   65.67%  47.086         0.47173E-04        47.706    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5930    -169.7682974        0.1572814759E-01   65.66%  47.078         0.14277E-04        47.710    %
 lbfgs> steps:   5931    -169.7682922        0.2108692338E-01   65.64%  47.068         0.43999E-04        47.728    %
 lbfgs> steps:   5932    -169.7682555        0.1600998180E-01   65.65%  47.069         0.18345E-04        47.717    %
 lbfgs> steps:   5933    -169.7677128        0.4540244033E-01   65.81%  47.117         0.15220E-03        47.625    %
 lbfgs> steps:   5934    -169.7680592        0.2040677975E-01   65.70%  47.079         0.83436E-04        47.676    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5935    -169.7681947        0.2647377185E-01   65.64%  47.064         0.61642E-04        47.700    %
 lbfgs> steps:   5936    -169.7681482        0.1666300488E-01   65.65%  47.065         0.23888E-04        47.680    %
 lbfgs> steps:   5937    -169.7679639        0.2656014645E-01   65.71%  47.087         0.59149E-04        47.649    %
 lbfgs> steps:   5938    -169.7680871        0.1502722053E-01   65.66%  47.069         0.40543E-04        47.665    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5939    -169.7681510        0.1832591470E-01   65.64%  47.071         0.30250E-04        47.684    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5940    -169.7681445        0.1576973559E-01   65.65%  47.074         0.60599E-05        47.681    %
 lbfgs> steps:   5941    -169.7678615        0.3508985293E-01   65.72%  47.132         0.86696E-04        47.647    %
 lbfgs> steps:   5942    -169.7680510        0.1946903175E-01   65.65%  47.120         0.57490E-04        47.676    %
 lbfgs> steps:   5943    -169.7681523        0.2314149324E-01   65.61%  47.131         0.60232E-04        47.716    %
 lbfgs> steps:   5944    -169.7680975        0.1282177470E-01   65.63%  47.130         0.28997E-04        47.693    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5945    -169.7679271        0.2559155029E-01   65.71%  47.146         0.63135E-04        47.661    %
 lbfgs> steps:   5946    -169.7680100        0.1556711774E-01   65.67%  47.140         0.31497E-04        47.673    %
 lbfgs> steps:   5947    -169.7680333        0.1708036250E-01   65.67%  47.149         0.22333E-04        47.685    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5948    -169.7679966        0.1264069216E-01   65.68%  47.151         0.15341E-04        47.675    %
 lbfgs> steps:   5949    -169.7676152        0.2835547871E-01   65.86%  47.201         0.12615E-03        47.614    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5950    -169.7677741        0.1633597415E-01   65.78%  47.176         0.54044E-04        47.634    %
 lbfgs> steps:   5951    -169.7678560        0.2158917626E-01   65.72%  47.175         0.50972E-04        47.664    %
 lbfgs> steps:   5952    -169.7678065        0.1200314553E-01   65.75%  47.176         0.25048E-04        47.647    %
 lbfgs> steps:   5953    -169.7674881        0.3185708910E-01   65.89%  47.209         0.10528E-03        47.599    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5954    -169.7677166        0.1519995948E-01   65.79%  47.187         0.75809E-04        47.630    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5955    -169.7677868        0.2146300642E-01   65.75%  47.191         0.40582E-04        47.657    %
 lbfgs> steps:   5956    -169.7677470        0.1128612499E-01   65.77%  47.189         0.22168E-04        47.641    %
 lbfgs> steps:   5957    -169.7675916        0.2281307281E-01   65.85%  47.205         0.58401E-04        47.611    %
 lbfgs> steps:   5958    -169.7676794        0.1235912590E-01   65.80%  47.199         0.34086E-04        47.628    %
 lbfgs> steps:   5959    -169.7677020        0.1397346175E-01   65.80%  47.209         0.16376E-04        47.641    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5960    -169.7676748        0.1077577547E-01   65.81%  47.214         0.10562E-04        47.636    %
 lbfgs> steps:   5961    -169.7673861        0.2390151833E-01   65.97%  47.283         0.96494E-04        47.608    %
 lbfgs> steps:   5962    -169.7674919        0.1536383764E-01   65.90%  47.260         0.39890E-04        47.621    %
 lbfgs> steps:   5963    -169.7674753        0.1453152126E-01   65.89%  47.264         0.24530E-04        47.632    %
 lbfgs> steps:   5964    -169.7674262        0.1006428175E-01   65.91%  47.274         0.17507E-04        47.625    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5965    -169.7670826        0.2449533078E-01   66.08%  47.345         0.10166E-03        47.601    %
 lbfgs> steps:   5966    -169.7672408        0.1481040455E-01   65.99%  47.311         0.48408E-04        47.612    %
 lbfgs> steps:   5967    -169.7672674        0.1782522092E-01   65.96%  47.303         0.20831E-04        47.618    %
 lbfgs> steps:   5968    -169.7672504        0.1126065241E-01   65.97%  47.307         0.74234E-05        47.615    %
 lbfgs> steps:   5969    -169.7666241        0.5603792939E-01   66.20%  47.400         0.13323E-03        47.587    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5970    -169.7671582        0.1742993047E-01   66.01%  47.326         0.11045E-03        47.612    %
 lbfgs> steps:   5971    -169.7672661        0.2314275953E-01   65.95%  47.310         0.49054E-04        47.631    %
 lbfgs> steps:   5972    -169.7672430        0.1601188364E-01   65.96%  47.313         0.12484E-04        47.625    %
 lbfgs> steps:   5973    -169.7669123        0.4034389428E-01   66.09%  47.360         0.83504E-04        47.600    %
 lbfgs> steps:   5974    -169.7671944        0.1400441392E-01   65.97%  47.320         0.71347E-04        47.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5975    -169.7672496        0.1996357897E-01   65.95%  47.320         0.26062E-04        47.634    %
 lbfgs> steps:   5976    -169.7672261        0.1196442327E-01   65.96%  47.320         0.11042E-04        47.627    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5977    -169.7670564        0.2792970875E-01   66.03%  47.343         0.49590E-04        47.610    %
 lbfgs> steps:   5978    -169.7671824        0.1302824493E-01   65.98%  47.330         0.36868E-04        47.624    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5979    -169.7672437        0.1917807148E-01   65.96%  47.338         0.28821E-04        47.644    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5980    -169.7672251        0.1342865584E-01   65.97%  47.338         0.83966E-05        47.639    %
 lbfgs> steps:   5981    -169.7671064        0.2292643332E-01   66.01%  47.353         0.35214E-04        47.626    %
 lbfgs> steps:   5982    -169.7671888        0.1216934329E-01   65.98%  47.350         0.28022E-04        47.639    %
 lbfgs> steps:   5983    -169.7672315        0.1542637836E-01   65.98%  47.362         0.21375E-04        47.658    %
 lbfgs> steps:   5984    -169.7672131        0.1060231121E-01   65.99%  47.365         0.61618E-05        47.656    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5985    -169.7670973        0.2085121660E-01   66.03%  47.394         0.32592E-04        47.655    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5986    -169.7671428        0.1540333584E-01   66.02%  47.400         0.19999E-04        47.670    %
 lbfgs> steps:   5987    -169.7672548        0.2441471101E-01   66.04%  47.497         0.12415E-03        47.783    %
 lbfgs> steps:   5988    -169.7671703        0.1905861134E-01   66.05%  47.496         0.28459E-04        47.765    %
 lbfgs> steps:   5989    -169.7662297        0.6488906066E-01   66.16%  47.387         0.25130E-03        47.543    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5990    -169.7669507        0.2142684237E-01   66.05%  47.447         0.17368E-03        47.685    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   5991    -169.7670641        0.2326153703E-01   66.03%  47.471         0.60281E-04        47.735    %
 lbfgs> steps:   5992    -169.7669651        0.1336745984E-01   66.04%  47.441         0.48257E-04        47.688    %
 lbfgs> steps:   5993    -169.7669148        0.1680231970E-01   66.05%  47.439         0.21921E-04        47.674    %
 lbfgs> steps:   5994    -169.7667874        0.2050994868E-01   66.08%  47.427         0.47028E-04        47.638    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   5995    -169.7661360        0.3238188031E-01   66.22%  47.364         0.21191E-03        47.468    %
 lbfgs> steps:   5996    -169.7664032        0.2374001948E-01   66.14%  47.378         0.96245E-04        47.535    %
 lbfgs> steps:   5997    -169.7668750        0.2575268054E-01   66.02%  47.437         0.19364E-03        47.687    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   5998    -169.7665801        0.1886105380E-01   66.06%  47.376         0.11918E-03        47.577    %
 lbfgs> steps:   5999    -169.7665322        0.2584514073E-01   66.05%  47.365         0.18453E-04        47.566    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6000    -169.7665910        0.1198165088E-01   66.04%  47.369         0.16632E-04        47.577    %
 rwg> NEB coordinates were saved to xyz file "neb.6000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6000"
 lbfgs> steps:   6001    -169.7666402        0.2537319387E-01   66.04%  47.392         0.21407E-04        51.246    %
 lbfgs> steps:   6002    -169.7666751        0.2111892346E-01   66.03%  47.393         0.14151E-04        51.208    %
 lbfgs> steps:   6003    -169.7668174        0.2378840315E-01   66.00%  47.424         0.71137E-04        50.932    %
 lbfgs> steps:   6004    -169.7670178        0.2310804974E-01   66.00%  47.476         0.99426E-04        50.526    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6005    -169.7672510        0.4419790445E-01   65.99%  47.546         0.21379E-03        49.440    %
 lbfgs> steps:   6006    -169.7672435        0.2172890654E-01   65.98%  47.511         0.65018E-04        49.531    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6007    -169.7670655        0.2206064232E-01   65.95%  47.459         0.85913E-04        49.577    %
 lbfgs> steps:   6008    -169.7669000        0.2024205041E-01   65.92%  47.408         0.67709E-04        49.442    %
 lbfgs> steps:   6009    -169.7667607        0.2179514577E-01   65.88%  47.363         0.74330E-04        48.846    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6010    -169.7667284        0.1990440341E-01   65.87%  47.343         0.48192E-04        48.528    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6011    -169.7668115        0.2025983629E-01   65.89%  47.355         0.51333E-04        48.435    %
 lbfgs> steps:   6012    -169.7668644        0.1676890154E-01   65.98%  47.357         0.75202E-04        48.369    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        9 WMINUS and WPLUS=    0.1989519660E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6013    -169.7669719        0.2229081282E-01   66.15%  47.389         0.10742E-03        48.575    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6014    -169.7669658        0.1532506011E-01   66.10%  47.391         0.30387E-04        48.415    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6015    -169.7669630        0.1420208963E-01   66.08%  47.403         0.25835E-04        48.308    %
 lbfgs> steps:   6016    -169.7669844        0.1391618839E-01   66.08%  47.441         0.34519E-04        48.232    %
 lbfgs> steps:   6017    -169.7670281        0.2021783303E-01   66.16%  47.512         0.53012E-04        48.225    %
 lbfgs> steps:   6018    -169.7670223        0.1246840652E-01   66.16%  47.493         0.17070E-04        48.215    %
 lbfgs> steps:   6019    -169.7670256        0.1398643470E-01   66.20%  47.504         0.17146E-04        48.220    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6020    -169.7670326        0.1241787000E-01   66.24%  47.520         0.17555E-04        48.223    %
 lbfgs> steps:   6021    -169.7670268        0.4429183598E-01   67.27%  47.960         0.39999E-03        48.611    %
 lbfgs> steps:   6022    -169.7670209        0.2552881051E-01   66.47%  47.620         0.29853E-03        48.253    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       12 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6023    -169.7667726        0.4984690121E-01   66.07%  47.435         0.17279E-03        48.202    %
 lbfgs> steps:   6024    -169.7669356        0.2070041132E-01   66.14%  47.464         0.39544E-04        48.198    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6025    -169.7669581        0.3258449045E-01   66.40%  47.581         0.11912E-03        48.218    %
 lbfgs> steps:   6026    -169.7669381        0.1447061201E-01   66.18%  47.475         0.93409E-04        48.183    %
 lbfgs> steps:   6027    -169.7669155        0.2732235237E-01   66.23%  47.504         0.28747E-04        48.181    %
 lbfgs> steps:   6028    -169.7669381        0.1201160308E-01   66.22%  47.494         0.10958E-04        48.178    %
 lbfgs> steps:   6029    -169.7669255        0.3055391001E-01   66.32%  47.541         0.47719E-04        48.184    %
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6030    -169.7669391        0.1327938188E-01   66.26%  47.512         0.28842E-04        48.175    %
 lbfgs> steps:   6031    -169.7669193        0.1937658076E-01   66.26%  47.516         0.10833E-04        48.169    %
 lbfgs> steps:   6032    -169.7669290        0.1126302792E-01   66.27%  47.518         0.61127E-05        48.169    %
 lbfgs> steps:   6033    -169.7669266        0.2287300604E-01   66.32%  47.544         0.25652E-04        48.176    %
 lbfgs> steps:   6034    -169.7669242        0.1168944768E-01   66.29%  47.531         0.12810E-04        48.166    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6035    -169.7669043        0.1445711260E-01   66.29%  47.534         0.91077E-05        48.161    %
 lbfgs> steps:   6036    -169.7669001        0.1232362165E-01   66.30%  47.540         0.64605E-05        48.161    %
 lbfgs> steps:   6037    -169.7665818        0.4533952172E-01   66.65%  47.754         0.20563E-03        48.242    %
 lbfgs> steps:   6038    -169.7667641        0.1690697378E-01   66.39%  47.612         0.11906E-03        48.165    %
 lbfgs> steps:   6039    -169.7667616        0.2562399834E-01   66.29%  47.555         0.56224E-04        48.131    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.5684341886E-13    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6040    -169.7667771        0.1968500673E-01   66.28%  47.549         0.72658E-05        48.129    %
 lbfgs> steps:   6041    -169.7667186        0.3037286804E-01   66.34%  47.585         0.40906E-04        48.143    %
 lbfgs> steps:   6042    -169.7667662        0.1237579164E-01   66.25%  47.533         0.45482E-04        48.113    %
 lbfgs> steps:   6043    -169.7667515        0.2027496832E-01   66.29%  47.557         0.18942E-04        48.127    %
 lbfgs> steps:   6044    -169.7667556        0.1009296393E-01   66.29%  47.554         0.67841E-05        48.125    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6045    -169.7667308        0.2089980655E-01   66.33%  47.584         0.26673E-04        48.140    %
 lbfgs> steps:   6046    -169.7667424        0.1096277282E-01   66.31%  47.571         0.13317E-04        48.134    %
 lbfgs> steps:   6047    -169.7667313        0.1504238735E-01   66.32%  47.579         0.82032E-05        48.139    %
 lbfgs> steps:   6048    -169.7667283        0.1025407092E-01   66.33%  47.584         0.58957E-05        48.141    %
 lbfgs> steps:   6049    -169.7666444        0.2784664691E-01   66.42%  47.644         0.54028E-04        48.173    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6050    -169.7666896        0.1411960256E-01   66.37%  47.611         0.29391E-04        48.156    %
 lbfgs> steps:   6051    -169.7666657        0.2140582796E-01   66.35%  47.606         0.17882E-04        48.156    %
 lbfgs> steps:   6052    -169.7666722        0.1164081292E-01   66.36%  47.609         0.82140E-05        48.156    %
 lbfgs> steps:   6053    -169.7666061        0.2927709493E-01   66.42%  47.646         0.39301E-04        48.173    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6054    -169.7666467        0.1256000921E-01   66.37%  47.620         0.26630E-04        48.161    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6055    -169.7666311        0.1813707693E-01   66.35%  47.617         0.14689E-04        48.161    %
 lbfgs> steps:   6056    -169.7666335        0.1105962454E-01   66.36%  47.619         0.63570E-05        48.161    %
tangent vector problem for image      489 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6057    -169.7666090        0.2183382093E-01   66.39%  47.638         0.21911E-04        48.168    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6058    -169.7666178        0.1062042084E-01   66.37%  47.627         0.15152E-04        48.163    %
 lbfgs> steps:   6059    -169.7666065        0.1405944740E-01   66.36%  47.630         0.11537E-04        48.165    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6060    -169.7666025        0.1084115049E-01   66.37%  47.633         0.31939E-05        48.166    %
 lbfgs> steps:   6061    -169.7665437        0.2126394464E-01   66.40%  47.667         0.26570E-04        48.176    %
 lbfgs> steps:   6062    -169.7665411        0.1397230424E-01   66.38%  47.661         0.14497E-04        48.172    %
 lbfgs> steps:   6063    -169.7664485        0.1996111462E-01   66.35%  47.678         0.50417E-04        48.176    %
 lbfgs> steps:   6064    -169.7664134        0.1661945633E-01   66.36%  47.689         0.15212E-04        48.177    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6065    -169.7663258        0.2195585219E-01   66.39%  47.712         0.37365E-04        48.179    %
 lbfgs> steps:   6066    -169.7662904        0.1594586306E-01   66.37%  47.715         0.24180E-04        48.181    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6067    -169.7662442        0.1765213913E-01   66.36%  47.719         0.23273E-04        48.184    %
 lbfgs> steps:   6068    -169.7662483        0.1031364088E-01   66.37%  47.720         0.13248E-04        48.182    %
 lbfgs> steps:   6069    -169.7662322        0.1452782441E-01   66.39%  47.730         0.15760E-04        48.183    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6070    -169.7662140        0.1319228820E-01   66.40%  47.737         0.11178E-04        48.183    %
 lbfgs> steps:   6071    -169.7659878        0.2025781430E-01   66.56%  47.823         0.11291E-03        48.213    %
 lbfgs> steps:   6072    -169.7660609        0.1612099974E-01   66.50%  47.791         0.41801E-04        48.195    %
 lbfgs> steps:   6073    -169.7660978        0.1265313445E-01   66.47%  47.773         0.23380E-04        48.186    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6074    -169.7660779        0.9739626828E-02   66.48%  47.781         0.97322E-05        48.188    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6075    -169.7660174        0.1448358963E-01   66.52%  47.805         0.26335E-04        48.198    %
 lbfgs> steps:   6076    -169.7660045        0.1346280514E-01   66.52%  47.810         0.92578E-05        48.198    %
 lbfgs> steps:   6077    -169.7658115        0.1674845304E-01   66.62%  47.898         0.85907E-04        48.217    %
 lbfgs> steps:   6078    -169.7657791        0.2317429929E-01   66.63%  47.901         0.17109E-04        48.217    %
 lbfgs> steps:   6079    -169.7658701        0.1785063187E-01   66.57%  47.858         0.34620E-04        48.202    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6080    -169.7659258        0.2204753936E-01   66.52%  47.823         0.37099E-04        48.198    %
 lbfgs> steps:   6081    -169.7659071        0.1415246472E-01   66.52%  47.822         0.10900E-04        48.194    %
 lbfgs> steps:   6082    -169.7656382        0.3431888825E-01   66.59%  47.886         0.77921E-04        48.199    %
 lbfgs> steps:   6083    -169.7657897        0.1959266400E-01   66.53%  47.839         0.42413E-04        48.189    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6084    -169.7658514        0.2719812317E-01   66.47%  47.799         0.43877E-04        48.179    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6085    -169.7658235        0.1706099234E-01   66.47%  47.801         0.17231E-04        48.173    %
 lbfgs> steps:   6086    -169.7655408        0.3862987783E-01   66.54%  47.852         0.73765E-04        48.173    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1136868377E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6087    -169.7657457        0.1796099234E-01   66.47%  47.803         0.51806E-04        48.162    %
 lbfgs> steps:   6088    -169.7657938        0.2441243754E-01   66.44%  47.782         0.29518E-04        48.158    %
 lbfgs> steps:   6089    -169.7657660        0.1225966080E-01   66.45%  47.786         0.16016E-04        48.154    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6090    -169.7656426        0.2734479828E-01   66.49%  47.819         0.39124E-04        48.160    %
 lbfgs> steps:   6091    -169.7657205        0.1367566679E-01   66.46%  47.796         0.24234E-04        48.153    %
 lbfgs> steps:   6092    -169.7657494        0.1797875842E-01   66.45%  47.790         0.15936E-04        48.153    %
 lbfgs> steps:   6093    -169.7657275        0.8990665820E-02   66.45%  47.794         0.10199E-04        48.152    %
 lbfgs> steps:   6094    -169.7656956        0.1435633280E-01   66.47%  47.807         0.12047E-04        48.155    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6095    -169.7657010        0.9964922426E-02   66.47%  47.806         0.35157E-05        48.155    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6096    -169.7656960        0.1152095427E-01   66.47%  47.814         0.73350E-05        48.158    %
 lbfgs> steps:   6097    -169.7656714        0.1227439471E-01   66.49%  47.827         0.92344E-05        48.161    %
 lbfgs> steps:   6098    -169.7653022        0.2027043006E-01   66.67%  48.008         0.12688E-03        48.215    %
 lbfgs> steps:   6099    -169.7653112        0.2456540513E-01   66.61%  47.964         0.28255E-04        48.191    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6100    -169.7655581        0.3091275648E-01   66.44%  47.801         0.10895E-03        48.141    %
 rwg> NEB coordinates were saved to xyz file "neb.6100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6100"
 lbfgs> steps:   6101    -169.7657944        0.3783098362E-01   66.26%  47.638         0.10110E-03        54.879    %
 lbfgs> steps:   6102    -169.7659264        0.3835813150E-01   66.13%  47.520         0.74496E-04        54.666    %
 lbfgs> steps:   6103    -169.7659464        0.3806116937E-01   66.07%  47.473         0.28413E-04        54.502    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6104    -169.7660532        0.5494143899E-01   65.61%  47.083         0.24109E-03        53.372    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.3694822226E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      499 WMINUS and WPLUS=    0.3694822226E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6105    -169.7660049        0.5944975814E-01   65.26%  46.769         0.21244E-03        52.178    %
 lbfgs> steps:   6106    -169.7657585        0.5242155755E-01   64.89%  46.316         0.37545E-03        51.552    %
 lbfgs> steps:   6107    -169.7657681        0.4365906636E-01   64.87%  46.293         0.41184E-04        51.533    %
 lbfgs> steps:   6108    -169.7649438        0.5939045703E-01   64.98%  46.477         0.34921E-03        51.252    %
 lbfgs> steps:   6109    -169.7650481        0.3461242177E-01   64.88%  46.336         0.11769E-03        51.380    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6110    -169.7650010        0.3273004208E-01   64.85%  46.346         0.67374E-04        50.901    %
 lbfgs> steps:   6111    -169.7649075        0.3679784913E-01   64.82%  46.386         0.10682E-03        50.173    %
 lbfgs> steps:   6112    -169.7647123        0.3674889199E-01   64.76%  46.418         0.12490E-03        49.950    %
 lbfgs> steps:   6113    -169.7646706        0.2542813793E-01   64.67%  46.362         0.78838E-04        49.860    %
 lbfgs> steps:   6114    -169.7646460        0.2850465626E-01   64.60%  46.296         0.87083E-04        49.650    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6115    -169.7646168        0.2772318215E-01   64.50%  46.217         0.10588E-03        49.395    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.6252776075E-12    0.4547473509E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6116    -169.7645246        0.3782247129E-01   64.38%  46.134         0.16756E-03        49.097    %
 lbfgs> steps:   6117    -169.7646209        0.2414166023E-01   64.38%  46.132         0.45279E-04        49.053    %
 lbfgs> steps:   6118    -169.7647097        0.3105423167E-01   64.50%  46.204         0.82626E-04        49.140    %
 lbfgs> steps:   6119    -169.7647682        0.2345428083E-01   64.54%  46.227         0.32098E-04        49.136    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6120    -169.7648212        0.3279619077E-01   64.66%  46.353         0.10788E-03        49.195    %
 lbfgs> steps:   6121    -169.7648646        0.2542376730E-01   64.66%  46.331         0.26986E-04        49.170    %
 lbfgs> steps:   6122    -169.7648769        0.2076245480E-01   64.66%  46.302         0.52241E-04        49.125    %
 lbfgs> steps:   6123    -169.7649150        0.1976905809E-01   64.71%  46.349         0.42538E-04        49.127    %
 lbfgs> steps:   6124    -169.7649948        0.2622930250E-01   64.89%  46.548         0.14917E-03        49.115    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6125    -169.7650260        0.3138565138E-01   64.94%  46.591         0.62198E-04        49.093    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.2557953849E-12    0.4831690603E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6126    -169.7650415        0.2839636586E-01   64.89%  46.509         0.62818E-04        49.067    %
 lbfgs> steps:   6127    -169.7649299        0.4074051163E-01   64.78%  46.418         0.12494E-03        49.039    %
 lbfgs> steps:   6128    -169.7650621        0.1817247358E-01   64.85%  46.446         0.46855E-04        49.052    %
 lbfgs> steps:   6129    -169.7651203        0.1934665624E-01   64.96%  46.534         0.71440E-04        49.077    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6130    -169.7651635        0.1723168366E-01   65.06%  46.607         0.49363E-04        49.095    %
 lbfgs> steps:   6131    -169.7652193        0.1974525582E-01   65.23%  46.729         0.79328E-04        49.128    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6132    -169.7652618        0.2379341311E-01   65.42%  46.873         0.96612E-04        49.157    %
 lbfgs> steps:   6133    -169.7652450        0.2208124959E-01   65.39%  46.852         0.48202E-04        49.126    %
 lbfgs> steps:   6134    -169.7652321        0.1632385758E-01   65.34%  46.813         0.30349E-04        49.103    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6135    -169.7652411        0.1853303759E-01   65.39%  46.857         0.32182E-04        49.104    %
 lbfgs> steps:   6136    -169.7652536        0.1923258684E-01   65.48%  46.933         0.56430E-04        49.114    %
 lbfgs> steps:   6137    -169.7652906        0.2636172082E-01   65.88%  47.290         0.22694E-03        49.177    %
 lbfgs> steps:   6138    -169.7652348        0.4642914298E-01   65.94%  47.321         0.75356E-04        49.178    %
 lbfgs> steps:   6139    -169.7652761        0.3586824320E-01   65.67%  47.057         0.15350E-03        49.133    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6140    -169.7649107        0.5859439899E-01   65.18%  46.687         0.23215E-03        49.018    %
 lbfgs> steps:   6141    -169.7651961        0.1792931353E-01   65.28%  46.748         0.57859E-04        49.033    %
 lbfgs> steps:   6142    -169.7651905        0.4762054966E-01   65.77%  47.145         0.24730E-03        49.137    %
 lbfgs> steps:   6143    -169.7652423        0.1761697975E-01   65.46%  46.882         0.15200E-03        49.063    %
 lbfgs> steps:   6144    -169.7652074        0.3068154163E-01   65.52%  46.929         0.38801E-04        49.077    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6145    -169.7652422        0.1395813371E-01   65.50%  46.912         0.15519E-04        49.070    %
 lbfgs> steps:   6146    -169.7651838        0.4199438690E-01   65.64%  47.025         0.71337E-04        49.103    %
 lbfgs> steps:   6147    -169.7652480        0.1587037930E-01   65.55%  46.953         0.45122E-04        49.081    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6148    -169.7652258        0.2091276169E-01   65.56%  46.959         0.16580E-04        49.081    %
 lbfgs> steps:   6149    -169.7652381        0.1302863576E-01   65.57%  46.966         0.68513E-05        49.082    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1989519660E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6150    -169.7651693        0.4040476816E-01   65.68%  47.059         0.61464E-04        49.106    %
 lbfgs> steps:   6151    -169.7652281        0.1742832512E-01   65.61%  46.996         0.38573E-04        49.084    %
 lbfgs> steps:   6152    -169.7651868        0.1887012653E-01   65.58%  46.976         0.20203E-04        49.068    %
 lbfgs> steps:   6153    -169.7651907        0.1376071350E-01   65.60%  46.987         0.89644E-05        49.069    %
 lbfgs> steps:   6154    -169.7648007        0.6779457197E-01   65.86%  47.190         0.16002E-03        49.099    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6155    -169.7651084        0.2277535995E-01   65.67%  47.040         0.97695E-04        49.052    %
 lbfgs> steps:   6156    -169.7650249        0.2043891538E-01   65.58%  46.980         0.39258E-04        49.004    %
 lbfgs> steps:   6157    -169.7650328        0.1190484179E-01   65.61%  47.000         0.16553E-04        49.008    %
 lbfgs> steps:   6158    -169.7647169        0.6232620008E-01   65.87%  47.197         0.14848E-03        49.054    %
 lbfgs> steps:   6159    -169.7649815        0.2208554339E-01   65.68%  47.050         0.10064E-03        49.003    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6160    -169.7649292        0.1815832764E-01   65.59%  46.990         0.35540E-04        48.967    %
 lbfgs> steps:   6161    -169.7649403        0.1069996946E-01   65.63%  47.014         0.17692E-04        48.974    %
 lbfgs> steps:   6162    -169.7648819        0.3562857337E-01   65.79%  47.135         0.82502E-04        49.009    %
 lbfgs> steps:   6163    -169.7649165        0.1842863376E-01   65.68%  47.057         0.48777E-04        48.978    %
 lbfgs> steps:   6164    -169.7648754        0.1704426998E-01   65.63%  47.021         0.25282E-04        48.956    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6165    -169.7648854        0.1125948785E-01   65.66%  47.040         0.14110E-04        48.962    %
 lbfgs> steps:   6166    -169.7648521        0.3143869442E-01   65.81%  47.155         0.78178E-04        48.998    %
 lbfgs> steps:   6167    -169.7648594        0.1780531501E-01   65.72%  47.085         0.42452E-04        48.969    %
 lbfgs> steps:   6168    -169.7647876        0.1784980436E-01   65.66%  47.044         0.33646E-04        48.941    %
 lbfgs> steps:   6169    -169.7648027        0.1092614010E-01   65.69%  47.063         0.14889E-04        48.948    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6170    -169.7647723        0.3207794691E-01   65.84%  47.178         0.77949E-04        48.985    %
 lbfgs> steps:   6171    -169.7647774        0.1705483069E-01   65.74%  47.108         0.43663E-04        48.957    %
 lbfgs> steps:   6172    -169.7647270        0.1560045230E-01   65.71%  47.086         0.19977E-04        48.944    %
 lbfgs> steps:   6173    -169.7647356        0.1076141273E-01   65.73%  47.102         0.11741E-04        48.950    %
 lbfgs> steps:   6174    -169.7647049        0.2830377384E-01   65.89%  47.223         0.83666E-04        48.990    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6175    -169.7647017        0.1611133168E-01   65.81%  47.162         0.37052E-04        48.966    %
 lbfgs> steps:   6176    -169.7646405        0.1737654581E-01   65.79%  47.147         0.21274E-04        48.953    %
 lbfgs> steps:   6177    -169.7646492        0.1080984181E-01   65.81%  47.161         0.10541E-04        48.958    %
 lbfgs> steps:   6178    -169.7644077        0.6016967036E-01   66.07%  47.375         0.14726E-03        49.036    %
 lbfgs> steps:   6179    -169.7646085        0.1909864935E-01   65.86%  47.205         0.11022E-03        48.968    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6180    -169.7645639        0.1962075394E-01   65.78%  47.150         0.35476E-04        48.943    %
 lbfgs> steps:   6181    -169.7645790        0.1179903572E-01   65.81%  47.167         0.12101E-04        48.949    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.5115907697E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6182    -169.7645813        0.2532915137E-01   65.88%  47.222         0.36758E-04        48.971    %
 lbfgs> steps:   6183    -169.7645768        0.1336171902E-01   65.84%  47.188         0.22433E-04        48.956    %
 lbfgs> steps:   6184    -169.7645592        0.1450153982E-01   65.83%  47.182         0.10572E-04        48.953    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6185    -169.7645642        0.9970226831E-02   65.83%  47.187         0.45848E-05        48.955    %
 lbfgs> steps:   6186    -169.7645696        0.1688854242E-01   65.87%  47.214         0.15952E-04        48.968    %
 lbfgs> steps:   6187    -169.7645598        0.1222742312E-01   65.86%  47.209         0.70151E-05        48.966    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6188    -169.7645228        0.1194839031E-01   65.88%  47.223         0.20291E-04        48.972    %
 lbfgs> steps:   6189    -169.7644791        0.1546885088E-01   65.92%  47.255         0.26817E-04        48.985    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.3979039320E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6190    -169.7643685        0.1956417759E-01   65.97%  47.309         0.55380E-04        49.002    %
 lbfgs> steps:   6191    -169.7643536        0.1371086861E-01   65.98%  47.313         0.11323E-04        49.002    %
 lbfgs> steps:   6192    -169.7642725        0.1975476020E-01   66.02%  47.355         0.40015E-04        49.020    %
 lbfgs> steps:   6193    -169.7643204        0.1497203405E-01   66.00%  47.328         0.24782E-04        49.010    %
 lbfgs> steps:   6194    -169.7643291        0.1642852976E-01   65.99%  47.317         0.21263E-04        49.012    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6195    -169.7643115        0.1144334577E-01   65.99%  47.323         0.10483E-04        49.016    %
 lbfgs> steps:   6196    -169.7641163        0.2802234019E-01   66.07%  47.395         0.80561E-04        49.051    %
 lbfgs> steps:   6197    -169.7642082        0.1715594003E-01   66.02%  47.353         0.37654E-04        49.033    %
 lbfgs> steps:   6198    -169.7642181        0.1929890386E-01   65.99%  47.330         0.26815E-04        49.027    %
 lbfgs> steps:   6199    -169.7641951        0.1188065921E-01   66.00%  47.340         0.14246E-04        49.031    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6200    -169.7640425        0.2616680806E-01   66.07%  47.396         0.62433E-04        49.057    %
 rwg> NEB coordinates were saved to xyz file "neb.6200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6200"
 lbfgs> steps:   6201    -169.7640877        0.3147607488E-01   66.04%  47.369         0.21337E-04        57.041    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6202    -169.7641437        0.3264868326E-01   65.98%  47.324         0.39452E-04        56.993    %
 lbfgs> steps:   6203    -169.7640894        0.3049792248E-01   65.99%  47.332         0.23212E-04        56.976    %
 lbfgs> steps:   6204    -169.7639581        0.2914377494E-01   66.02%  47.358         0.53638E-04        56.948    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6205    -169.7636004        0.3266256586E-01   66.07%  47.409         0.13564E-03        56.822    %
 lbfgs> steps:   6206    -169.7626686        0.4006924612E-01   66.07%  47.469         0.31357E-03        56.163    %
 lbfgs> steps:   6207    -169.7618123        0.1114591547       65.73%  47.351         0.31684E-03        54.735    %
 lbfgs> steps:   6208    -169.7632021        0.5677010279E-01   65.74%  47.252         0.21146E-03        54.663    %
 lbfgs> steps:   6209    -169.7641459        0.3192163345E-01   65.63%  47.119         0.28631E-03        54.172    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6210    -169.7650804        0.4402157651E-01   65.47%  47.010         0.42610E-03        53.287    %
 lbfgs> steps:   6211    -169.7659262        0.4850673226E-01   65.34%  46.928         0.39303E-03        52.440    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6212    -169.7663147        0.3849651034E-01   65.22%  46.785         0.15109E-03        52.171    %
 lbfgs> steps:   6213    -169.7663986        0.5498192433E-01   64.99%  46.395         0.29167E-03        52.048    %
 lbfgs> steps:   6214    -169.7664996        0.5028703512E-01   64.82%  46.071         0.28301E-03        52.050    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6215    -169.7665916        0.3394447803E-01   64.79%  46.019         0.90297E-04        51.880    %
 lbfgs> steps:   6216    -169.7664136        0.4063779343E-01   64.79%  46.090         0.18996E-03        51.522    %
 lbfgs> steps:   6217    -169.7664592        0.3433005243E-01   64.76%  46.074         0.73048E-04        51.422    %
 lbfgs> steps:   6218    -169.7665336        0.2832772935E-01   64.73%  46.052         0.53939E-04        51.357    %
 lbfgs> steps:   6219    -169.7665659        0.3094822734E-01   64.72%  46.069         0.83513E-04        51.311    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6220    -169.7666336        0.3038271926E-01   64.71%  46.077         0.68888E-04        51.281    %
 lbfgs> steps:   6221    -169.7667406        0.2869291659E-01   64.72%  46.102         0.75214E-04        51.250    %
 lbfgs> steps:   6222    -169.7668956        0.3474293827E-01   64.76%  46.192         0.13122E-03        51.202    %
 lbfgs> steps:   6223    -169.7670247        0.3247217412E-01   64.79%  46.230         0.69230E-04        51.181    %
 lbfgs> steps:   6224    -169.7671054        0.2833688363E-01   64.82%  46.219         0.48820E-04        51.204    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6225    -169.7671449        0.3426646948E-01   64.87%  46.232         0.10739E-03        51.239    %
 lbfgs> steps:   6226    -169.7672065        0.2260148150E-01   64.88%  46.225         0.31480E-04        51.246    %
 lbfgs> steps:   6227    -169.7672377        0.1967989116E-01   64.90%  46.227         0.29328E-04        51.245    %
 lbfgs> steps:   6228    -169.7672679        0.2055140860E-01   64.95%  46.263         0.52438E-04        51.260    %
 lbfgs> steps:   6229    -169.7673021        0.2420836694E-01   65.01%  46.318         0.49169E-04        51.267    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6230    -169.7673361        0.2018555669E-01   65.04%  46.346         0.27059E-04        51.266    %
 lbfgs> steps:   6231    -169.7673216        0.3955610895E-01   65.17%  46.660         0.21989E-03        51.190    %
 lbfgs> steps:   6232    -169.7674227        0.2366814170E-01   65.13%  46.494         0.92830E-04        51.233    %
 lbfgs> steps:   6233    -169.7673878        0.3229118934E-01   65.11%  46.415         0.60466E-04        51.245    %
 lbfgs> steps:   6234    -169.7674347        0.1949174770E-01   65.11%  46.422         0.18830E-04        51.239    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6235    -169.7674039        0.4053229324E-01   65.18%  46.541         0.98112E-04        51.213    %
 lbfgs> steps:   6236    -169.7674534        0.2415593499E-01   65.14%  46.460         0.51762E-04        51.220    %
 lbfgs> steps:   6237    -169.7674165        0.2585359927E-01   65.10%  46.416         0.45926E-04        51.214    %
 lbfgs> steps:   6238    -169.7674367        0.1726404873E-01   65.10%  46.422         0.15549E-04        51.207    %
 lbfgs> steps:   6239    -169.7673686        0.4505308250E-01   65.20%  46.530         0.10477E-03        51.192    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6240    -169.7674361        0.2464685800E-01   65.15%  46.470         0.44519E-04        51.185    %
 lbfgs> steps:   6241    -169.7673999        0.2049514557E-01   65.11%  46.439         0.41291E-04        51.155    %
 lbfgs> steps:   6242    -169.7674103        0.1537906780E-01   65.13%  46.458         0.32719E-04        51.145    %
 lbfgs> steps:   6243    -169.7672756        0.4918304481E-01   65.34%  46.708         0.33062E-03        51.050    %
 lbfgs> steps:   6244    -169.7673737        0.2868809774E-01   65.25%  46.623         0.60922E-04        51.042    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6245    -169.7673300        0.2262954435E-01   65.15%  46.552         0.50636E-04        50.990    %
 lbfgs> steps:   6246    -169.7673389        0.1737592433E-01   65.18%  46.590         0.61197E-04        50.972    %
 lbfgs> steps:   6247    -169.7671489        0.5001378967E-01   65.46%  46.952         0.48168E-03        50.862    %
 lbfgs> steps:   6248    -169.7673171        0.2570346957E-01   65.27%  46.710         0.23778E-03        50.882    %
 lbfgs> steps:   6249    -169.7672640        0.3225962186E-01   65.13%  46.567         0.10928E-03        50.868    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6250    -169.7673000        0.2103006220E-01   65.13%  46.564         0.22502E-04        50.859    %
 lbfgs> steps:   6251    -169.7672754        0.3510284042E-01   65.22%  46.668         0.15947E-03        50.825    %
 lbfgs> steps:   6252    -169.7672993        0.2277687110E-01   65.13%  46.580         0.68916E-04        50.814    %
 lbfgs> steps:   6253    -169.7672765        0.2617893513E-01   65.06%  46.506         0.67304E-04        50.797    %
 lbfgs> steps:   6254    -169.7672862        0.2089809626E-01   65.03%  46.493         0.32987E-04        50.777    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6255    -169.7672349        0.3673691258E-01   65.00%  46.537         0.20832E-03        50.660    %
 lbfgs> steps:   6256    -169.7672746        0.2337631375E-01   64.95%  46.503         0.35697E-04        50.642    %
 lbfgs> steps:   6257    -169.7672921        0.2780585421E-01   64.97%  46.485         0.37489E-04        50.655    %
 lbfgs> steps:   6258    -169.7673178        0.2180198901E-01   64.98%  46.492         0.27144E-04        50.646    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6259    -169.7671697        0.6233466351E-01   65.08%  46.658         0.33501E-03        50.503    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6260    -169.7673827        0.2513664652E-01   65.03%  46.532         0.17346E-03        50.586    %
 lbfgs> steps:   6261    -169.7673849        0.2243926913E-01   65.01%  46.486         0.64869E-04        50.622    %
 lbfgs> steps:   6262    -169.7674102        0.1602329022E-01   65.02%  46.501         0.35108E-04        50.611    %
 lbfgs> steps:   6263    -169.7674412        0.3777591270E-01   65.08%  46.634         0.21368E-03        50.534    %
 lbfgs> steps:   6264    -169.7674859        0.2529577938E-01   65.06%  46.561         0.91179E-04        50.587    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6265    -169.7674563        0.2863825148E-01   65.02%  46.473         0.11621E-03        50.645    %
 lbfgs> steps:   6266    -169.7675028        0.1664049462E-01   65.03%  46.487         0.25762E-04        50.639    %
 lbfgs> steps:   6267    -169.7675257        0.3410015981E-01   65.08%  46.574         0.11451E-03        50.605    %
 lbfgs> steps:   6268    -169.7675448        0.1957693663E-01   65.05%  46.523         0.73293E-04        50.637    %
 lbfgs> steps:   6269    -169.7675576        0.1773197231E-01   65.06%  46.521         0.38816E-04        50.668    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6270    -169.7675870        0.1639329729E-01   65.09%  46.545         0.21967E-04        50.679    %
 lbfgs> steps:   6271    -169.7677880        0.3261996780E-01   65.41%  46.978         0.32930E-03        50.776    %
 lbfgs> steps:   6272    -169.7677737        0.3704225304E-01   65.30%  46.835         0.12136E-03        50.784    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6273    -169.7677529        0.1907627170E-01   65.19%  46.670         0.11876E-03        50.768    %
 lbfgs> steps:   6274    -169.7677897        0.2361910187E-01   65.25%  46.720         0.44736E-04        50.788    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6275    -169.7678165        0.1403158846E-01   65.26%  46.735         0.15311E-04        50.795    %
 lbfgs> steps:   6276    -169.7677288        0.5737530818E-01   65.39%  46.960         0.16151E-03        50.856    %
 lbfgs> steps:   6277    -169.7678571        0.1969198864E-01   65.31%  46.787         0.12075E-03        50.826    %
 lbfgs> steps:   6278    -169.7678431        0.1948734884E-01   65.30%  46.755         0.25811E-04        50.829    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6279    -169.7678551        0.1356759800E-01   65.31%  46.763         0.84261E-05        50.835    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6280    -169.7678397        0.4149582050E-01   65.40%  46.889         0.10025E-03        50.896    %
 lbfgs> steps:   6281    -169.7678800        0.2030600120E-01   65.35%  46.801         0.61045E-04        50.871    %
 lbfgs> steps:   6282    -169.7678386        0.2207750851E-01   65.33%  46.753         0.43325E-04        50.870    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6283    -169.7678585        0.1421369374E-01   65.33%  46.765         0.11719E-04        50.876    %
 lbfgs> steps:   6284    -169.7678259        0.4287480981E-01   65.42%  46.880         0.86761E-04        50.932    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6285    -169.7678740        0.1890571997E-01   65.36%  46.796         0.61124E-04        50.902    %
 lbfgs> steps:   6286    -169.7678397        0.2099235424E-01   65.34%  46.767         0.35316E-04        50.903    %
 lbfgs> steps:   6287    -169.7678583        0.1294838243E-01   65.35%  46.778         0.12139E-04        50.907    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6288    -169.7678656        0.3274797799E-01   65.41%  46.858         0.60848E-04        50.947    %
 lbfgs> steps:   6289    -169.7678714        0.1690356742E-01   65.38%  46.806         0.42012E-04        50.930    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6290    -169.7678411        0.1732756952E-01   65.37%  46.788         0.31702E-04        50.934    %
 lbfgs> steps:   6291    -169.7678501        0.1270564597E-01   65.38%  46.798         0.90440E-05        50.942    %
 lbfgs> steps:   6292    -169.7678576        0.2847017581E-01   65.46%  46.887         0.66236E-04        51.016    %
 lbfgs> steps:   6293    -169.7678469        0.1886182635E-01   65.43%  46.855         0.30932E-04        51.007    %
 lbfgs> steps:   6294    -169.7677494        0.2206209490E-01   65.40%  46.845         0.75794E-04        51.034    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6295    -169.7677878        0.1372064106E-01   65.42%  46.861         0.23487E-04        51.045    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6296    -169.7678250        0.2145486850E-01   65.47%  46.906         0.39786E-04        51.075    %
 lbfgs> steps:   6297    -169.7678111        0.1554666492E-01   65.46%  46.899         0.17150E-04        51.080    %
 lbfgs> steps:   6298    -169.7677623        0.1951822634E-01   65.49%  46.927         0.51140E-04        51.131    %
 lbfgs> steps:   6299    -169.7677732        0.1776797147E-01   65.51%  46.946         0.18826E-04        51.153    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6300    -169.7678172        0.2166809970E-01   65.61%  47.049         0.93652E-04        51.243    %
 rwg> NEB coordinates were saved to xyz file "neb.6300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6300"
tangent vector problem for image      489 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6301    -169.7677893        0.3132994606E-01   65.65%  47.109         0.64527E-04        56.319    %
 lbfgs> steps:   6302    -169.7677411        0.3047764539E-01   65.69%  47.175         0.70985E-04        56.294    %
 lbfgs> steps:   6303    -169.7677428        0.3108023949E-01   65.69%  47.200         0.27336E-04        56.226    %
 lbfgs> steps:   6304    -169.7676768        0.4218260389E-01   65.73%  47.370         0.17128E-03        55.779    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6305    -169.7676111        0.5997188005E-01   65.50%  47.382         0.21067E-03        54.840    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.3126388037E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6306    -169.7677918        0.4027880692E-01   65.26%  47.268         0.12445E-03        54.247    %
 lbfgs> steps:   6307    -169.7678468        0.3745968559E-01   65.13%  47.132         0.98652E-04        53.904    %
 lbfgs> steps:   6308    -169.7678845        0.3577909802E-01   64.98%  46.963         0.12448E-03        53.655    %
 lbfgs> steps:   6309    -169.7677448        0.4914603157E-01   64.62%  46.630         0.29936E-03        53.154    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6310    -169.7678743        0.2979702805E-01   64.59%  46.582         0.56977E-04        53.002    %
 lbfgs> steps:   6311    -169.7679391        0.3629076757E-01   64.82%  46.704         0.15283E-03        53.168    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6312    -169.7679620        0.3184701005E-01   64.84%  46.694         0.69933E-04        52.951    %
 lbfgs> steps:   6313    -169.7679481        0.2651762439E-01   64.87%  46.711         0.98905E-04        52.641    %
 lbfgs> steps:   6314    -169.7679094        0.2723867743E-01   64.95%  46.794         0.10608E-03        52.464    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6315    -169.7679157        0.2575815583E-01   65.03%  46.858         0.76209E-04        52.329    %
 lbfgs> steps:   6316    -169.7679631        0.2765763419E-01   65.13%  46.914         0.69210E-04        52.252    %
 lbfgs> steps:   6317    -169.7680003        0.3124973473E-01   65.26%  46.993         0.10538E-03        52.105    %
 lbfgs> steps:   6318    -169.7680491        0.3053993353E-01   65.24%  46.970         0.95833E-04        52.034    %
 lbfgs> steps:   6319    -169.7681212        0.2432079617E-01   65.20%  46.903         0.53331E-04        52.025    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6320    -169.7681648        0.2132572647E-01   65.20%  46.865         0.44603E-04        52.002    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6321    -169.7681811        0.2229038732E-01   65.24%  46.876         0.43908E-04        51.928    %
 lbfgs> steps:   6322    -169.7682073        0.1891544447E-01   65.28%  46.896         0.29707E-04        51.856    %
 lbfgs> steps:   6323    -169.7682298        0.3038440408E-01   65.45%  46.988         0.10492E-03        51.649    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6324    -169.7682498        0.2411423158E-01   65.47%  46.988         0.39240E-04        51.546    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6325    -169.7682419        0.2976928140E-01   65.58%  47.033         0.13060E-03        51.266    %
 lbfgs> steps:   6326    -169.7682493        0.2686350354E-01   65.60%  47.030         0.61006E-04        51.148    %
 lbfgs> steps:   6327    -169.7682632        0.2462808143E-01   65.66%  47.044         0.97803E-04        51.002    %
 lbfgs> steps:   6328    -169.7682823        0.2775967195E-01   65.84%  47.081         0.16279E-03        50.866    %
 lbfgs> steps:   6329    -169.7683260        0.2462491391E-01   65.93%  47.085         0.76149E-04        50.824    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6330    -169.7683651        0.2285667758E-01   65.89%  47.070         0.36460E-04        50.830    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6331    -169.7683964        0.2368583291E-01   65.82%  47.064         0.61081E-04        50.825    %
 lbfgs> steps:   6332    -169.7684234        0.2290340540E-01   65.76%  47.062         0.37679E-04        50.837    %
 lbfgs> steps:   6333    -169.7684487        0.1909844391E-01   65.76%  47.061         0.18732E-04        50.850    %
tangent vector problem for image        3 WMINUS and WPLUS=     0.000000000        0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6334    -169.7684794        0.2110427384E-01   65.79%  47.083         0.52412E-04        50.892    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6335    -169.7685002        0.1799784185E-01   65.79%  47.089         0.16467E-04        50.898    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6336    -169.7685181        0.1661473080E-01   65.80%  47.098         0.17184E-04        50.905    %
 lbfgs> steps:   6337    -169.7685469        0.1870905685E-01   65.82%  47.140         0.42081E-04        50.940    %
 lbfgs> steps:   6338    -169.7685681        0.2101723480E-01   65.85%  47.178         0.35333E-04        50.973    %
 lbfgs> steps:   6339    -169.7685929        0.1759606835E-01   65.88%  47.207         0.27351E-04        50.995    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6340    -169.7686159        0.3146764931E-01   66.00%  47.432         0.16131E-03        51.147    %
 lbfgs> steps:   6341    -169.7686564        0.2447261486E-01   65.97%  47.317         0.75120E-04        51.080    %
 lbfgs> steps:   6342    -169.7686160        0.2087879792E-01   65.89%  47.190         0.92827E-04        50.981    %
 lbfgs> steps:   6343    -169.7686446        0.1424761060E-01   65.91%  47.220         0.28102E-04        51.010    %
 lbfgs> steps:   6344    -169.7686712        0.2293984343E-01   65.98%  47.313         0.67791E-04        51.085    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6345    -169.7686602        0.1654265817E-01   65.95%  47.263         0.37990E-04        51.050    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2557953849E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6346    -169.7686580        0.1640673615E-01   65.96%  47.264         0.15800E-04        51.051    %
 lbfgs> steps:   6347    -169.7686654        0.1269957630E-01   65.98%  47.279         0.12456E-04        51.065    %
 lbfgs> steps:   6348    -169.7686541        0.3384359881E-01   66.12%  47.420         0.10880E-03        51.193    %
 lbfgs> steps:   6349    -169.7686623        0.2138668947E-01   66.05%  47.346         0.48779E-04        51.126    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6350    -169.7686132        0.2410640413E-01   65.99%  47.294         0.33967E-04        51.086    %
 lbfgs> steps:   6351    -169.7686328        0.1467069731E-01   66.00%  47.309         0.14629E-04        51.100    %
 lbfgs> steps:   6352    -169.7680303        0.9580875749E-01   66.28%  47.589         0.20453E-03        51.375    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6353    -169.7686286        0.2354194882E-01   66.04%  47.350         0.16074E-03        51.144    %
 lbfgs> steps:   6354    -169.7685818        0.2304695762E-01   65.96%  47.277         0.43872E-04        51.081    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6355    -169.7686038        0.1360297626E-01   65.98%  47.297         0.15277E-04        51.098    %
 lbfgs> steps:   6356    -169.7686082        0.2665594118E-01   66.04%  47.348         0.35376E-04        51.143    %
 lbfgs> steps:   6357    -169.7686083        0.1473019787E-01   66.01%  47.318         0.19607E-04        51.115    %
 lbfgs> steps:   6358    -169.7686025        0.1392322998E-01   66.00%  47.315         0.85006E-05        51.108    %
 lbfgs> steps:   6359    -169.7686050        0.1179498676E-01   66.01%  47.322         0.52023E-05        51.113    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6360    -169.7686093        0.2297758310E-01   66.09%  47.397         0.50822E-04        51.173    %
 lbfgs> steps:   6361    -169.7686029        0.1892179619E-01   66.10%  47.399         0.16039E-04        51.170    %
 lbfgs> steps:   6362    -169.7683849        0.3738649543E-01   66.17%  47.542         0.17076E-03        51.216    %
 lbfgs> steps:   6363    -169.7685134        0.2202448319E-01   66.10%  47.420         0.93683E-04        51.161    %
 lbfgs> steps:   6364    -169.7685142        0.2210317917E-01   66.10%  47.418         0.20854E-04        51.168    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6365    -169.7685216        0.1402261602E-01   66.09%  47.411         0.69846E-05        51.162    %
 lbfgs> steps:   6366    -169.7685021        0.2326568993E-01   66.11%  47.432         0.18517E-04        51.172    %
 lbfgs> steps:   6367    -169.7685193        0.1441843231E-01   66.10%  47.416         0.14979E-04        51.167    %
 lbfgs> steps:   6368    -169.7685212        0.1819435350E-01   66.10%  47.415         0.15763E-04        51.172    %
 lbfgs> steps:   6369    -169.7685213        0.1410604335E-01   66.10%  47.417         0.49681E-05        51.173    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6370    -169.7684809        0.2512143868E-01   66.14%  47.450         0.34582E-04        51.193    %
 lbfgs> steps:   6371    -169.7684937        0.1820027700E-01   66.14%  47.443         0.15682E-04        51.193    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6372    -169.7684464        0.2551657002E-01   66.13%  47.454         0.66764E-04        51.221    %
 lbfgs> steps:   6373    -169.7684558        0.1516219617E-01   66.14%  47.452         0.18108E-04        51.217    %
 lbfgs> steps:   6374    -169.7684454        0.2347835970E-01   66.15%  47.457         0.38164E-04        51.208    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6375    -169.7684507        0.1479026917E-01   66.14%  47.453         0.21553E-04        51.213    %
 lbfgs> steps:   6376    -169.7684282        0.2134778192E-01   66.16%  47.469         0.33899E-04        51.237    %
 lbfgs> steps:   6377    -169.7684327        0.1448494854E-01   66.16%  47.465         0.10440E-04        51.233    %
 lbfgs> steps:   6378    -169.7684169        0.1841920009E-01   66.17%  47.475         0.24309E-04        51.238    %
 lbfgs> steps:   6379    -169.7684096        0.1499337348E-01   66.17%  47.479         0.12404E-04        51.245    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6380    -169.7683609        0.1696518881E-01   66.20%  47.507         0.52167E-04        51.281    %
 lbfgs> steps:   6381    -169.7682723        0.2065185808E-01   66.23%  47.555         0.77022E-04        51.332    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6382    -169.7681623        0.2680277244E-01   66.25%  47.579         0.75769E-04        51.375    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6383    -169.7682208        0.1811573841E-01   66.22%  47.541         0.45215E-04        51.337    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6384    -169.7682621        0.2068590031E-01   66.21%  47.523         0.46303E-04        51.306    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6385    -169.7683026        0.1762406943E-01   66.19%  47.499         0.52300E-04        51.266    %
 lbfgs> steps:   6386    -169.7683169        0.1989917599E-01   66.21%  47.511         0.24358E-04        51.259    %
 lbfgs> steps:   6387    -169.7683058        0.1437478784E-01   66.22%  47.519         0.24632E-04        51.275    %
 lbfgs> steps:   6388    -169.7682630        0.1650880419E-01   66.26%  47.554         0.50564E-04        51.315    %
 lbfgs> steps:   6389    -169.7682757        0.1105998593E-01   66.26%  47.553         0.12508E-04        51.310    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6390    -169.7682694        0.1480519592E-01   66.30%  47.579         0.16599E-04        51.325    %
 lbfgs> steps:   6391    -169.7682649        0.1473749444E-01   66.33%  47.603         0.15090E-04        51.338    %
 lbfgs> steps:   6392    -169.7681793        0.2358820093E-01   66.59%  47.812         0.12580E-03        51.468    %
 lbfgs> steps:   6393    -169.7682140        0.2407433486E-01   66.49%  47.731         0.55604E-04        51.417    %
 lbfgs> steps:   6394    -169.7682404        0.1718761351E-01   66.39%  47.653         0.46813E-04        51.367    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6395    -169.7682318        0.1511184017E-01   66.42%  47.671         0.15236E-04        51.379    %
 lbfgs> steps:   6396    -169.7682061        0.1828353177E-01   66.50%  47.735         0.40507E-04        51.420    %
 lbfgs> steps:   6397    -169.7682056        0.1294251450E-01   66.49%  47.734         0.78414E-05        51.418    %
 lbfgs> steps:   6398    -169.7681366        0.2551938533E-01   66.59%  47.815         0.59774E-04        51.466    %
 lbfgs> steps:   6399    -169.7681663        0.1663391705E-01   66.54%  47.776         0.23271E-04        51.441    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6400    -169.7681466        0.1807976950E-01   66.53%  47.772         0.15068E-04        51.436    %
 rwg> NEB coordinates were saved to xyz file "neb.6400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6400"
 lbfgs> steps:   6401    -169.7681426        0.3942809780E-01   66.54%  47.781         0.87691E-05        59.893    %
 lbfgs> steps:   6402    -169.7681318        0.4393926977E-01   66.55%  47.788         0.90198E-05        59.881    %
 lbfgs> steps:   6403    -169.7681310        0.4343320322E-01   66.52%  47.766         0.11459E-04        59.847    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6404    -169.7680076        0.5376550039E-01   65.98%  47.383         0.22246E-03        59.252    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6405    -169.7677902        0.4695566100E-01   65.12%  46.826         0.36457E-03        58.343    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1989519660E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6406    -169.7676707        0.5614923828E-01   64.87%  46.665         0.13328E-03        57.546    %
 lbfgs> steps:   6407    -169.7674517        0.6609368907E-01   64.47%  46.403         0.22309E-03        56.219    %
 lbfgs> steps:   6408    -169.7665622        0.1130816552       64.45%  45.960         0.67943E-03        53.891    %
 lbfgs> steps:   6409    -169.7668409        0.9790542609E-01   64.93%  46.057         0.36005E-03        53.846    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6410    -169.7676512        0.3976589824E-01   64.80%  46.122         0.20189E-03        53.554    %
 lbfgs> steps:   6411    -169.7679238        0.3396668732E-01   64.90%  46.319         0.18532E-03        53.445    %
 lbfgs> steps:   6412    -169.7680942        0.3723023275E-01   65.13%  46.495         0.14587E-03        53.224    %
 lbfgs> steps:   6413    -169.7683378        0.3738725546E-01   65.59%  46.838         0.28593E-03        52.875    %
 lbfgs> steps:   6414    -169.7685009        0.4227066249E-01   65.73%  46.793         0.16740E-03        52.290    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6415    -169.7686934        0.3510260849E-01   65.83%  46.603         0.20595E-03        51.745    %
 lbfgs> steps:   6416    -169.7688492        0.4549280203E-01   66.01%  46.420         0.20753E-03        51.480    %
 lbfgs> steps:   6417    -169.7689771        0.2818448887E-01   65.94%  46.319         0.71373E-04        51.410    %
 lbfgs> steps:   6418    -169.7689472        0.3104942172E-01   65.63%  46.295         0.10713E-03        51.192    %
 lbfgs> steps:   6419    -169.7689791        0.2665173360E-01   65.47%  46.298         0.55648E-04        51.120    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6420    -169.7690186        0.2560099382E-01   65.30%  46.325         0.80718E-04        51.081    %
 lbfgs> steps:   6421    -169.7690570        0.2661345088E-01   65.27%  46.380         0.59954E-04        51.126    %
 lbfgs> steps:   6422    -169.7691213        0.2668969454E-01   65.26%  46.485         0.92887E-04        51.262    %
 lbfgs> steps:   6423    -169.7691818        0.2283565916E-01   65.35%  46.535         0.48771E-04        51.271    %
 lbfgs> steps:   6424    -169.7692200        0.2422074588E-01   65.48%  46.595         0.66385E-04        51.219    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6425    -169.7692582        0.2415058487E-01   65.57%  46.649         0.50578E-04        51.180    %
 lbfgs> steps:   6426    -169.7692776        0.2228433526E-01   65.64%  46.675         0.51256E-04        51.122    %
 lbfgs> steps:   6427    -169.7692863        0.2268216434E-01   65.69%  46.696         0.36312E-04        51.104    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6428    -169.7693035        0.1793527970E-01   65.67%  46.684         0.21647E-04        51.114    %
 lbfgs> steps:   6429    -169.7693293        0.2255821949E-01   65.72%  46.741         0.55835E-04        51.148    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6430    -169.7693461        0.1896639984E-01   65.75%  46.766         0.23280E-04        51.150    %
 lbfgs> steps:   6431    -169.7693631        0.2668601465E-01   65.85%  46.865         0.71738E-04        51.165    %
 lbfgs> steps:   6432    -169.7693828        0.2304066516E-01   65.89%  46.910         0.42792E-04        51.166    %
 lbfgs> steps:   6433    -169.7693389        0.3343996250E-01   66.17%  47.266         0.27381E-03        51.206    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6434    -169.7694076        0.2708677265E-01   66.09%  47.129         0.84805E-04        51.186    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      497 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6435    -169.7694366        0.1883779415E-01   66.01%  47.011         0.81066E-04        51.161    %
 lbfgs> steps:   6436    -169.7694576        0.1786690549E-01   66.06%  47.057         0.42920E-04        51.165    %
 lbfgs> steps:   6437    -169.7694849        0.1975347921E-01   66.18%  47.175         0.10005E-03        51.175    %
 lbfgs> steps:   6438    -169.7695112        0.2820013801E-01   66.52%  47.516         0.26846E-03        51.177    %
 lbfgs> steps:   6439    -169.7694669        0.4419063567E-01   66.44%  47.430         0.10377E-03        51.100    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6440    -169.7695272        0.2876510648E-01   66.24%  47.198         0.17187E-03        51.097    %
 lbfgs> steps:   6441    -169.7694887        0.3603496978E-01   66.24%  47.171         0.66919E-04        51.116    %
 lbfgs> steps:   6442    -169.7695597        0.1536871143E-01   66.24%  47.174         0.32359E-04        51.097    %
 lbfgs> steps:   6443    -169.7694759        0.4504390326E-01   66.42%  47.367         0.15438E-03        51.082    %
 lbfgs> steps:   6444    -169.7695730        0.1912430755E-01   66.31%  47.238         0.99659E-04        51.096    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6445    -169.7695540        0.2402331038E-01   66.33%  47.241         0.24949E-04        51.104    %
 lbfgs> steps:   6446    -169.7695709        0.1489363620E-01   66.34%  47.247         0.97480E-05        51.101    %
 lbfgs> steps:   6447    -169.7694972        0.4193552281E-01   66.45%  47.356         0.92449E-04        51.094    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6448    -169.7695716        0.1839111934E-01   66.39%  47.285         0.57878E-04        51.097    %
 lbfgs> steps:   6449    -169.7695466        0.2113233318E-01   66.39%  47.276         0.27486E-04        51.093    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6450    -169.7695550        0.1514164849E-01   66.41%  47.286         0.11663E-04        51.090    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      496 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6451    -169.7694293        0.4604523951E-01   66.58%  47.419         0.12546E-03        51.064    %
 lbfgs> steps:   6452    -169.7695256        0.2158615787E-01   66.49%  47.343         0.63688E-04        51.061    %
 lbfgs> steps:   6453    -169.7694751        0.2019509473E-01   66.46%  47.318         0.41170E-04        51.031    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6454    -169.7694894        0.1202464474E-01   66.49%  47.334         0.18483E-04        51.030    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6455    -169.7694487        0.3269047591E-01   66.63%  47.428         0.88308E-04        51.017    %
 lbfgs> steps:   6456    -169.7694680        0.1914894214E-01   66.56%  47.379         0.41347E-04        51.008    %
 lbfgs> steps:   6457    -169.7694267        0.2015078026E-01   66.53%  47.357         0.33511E-04        50.984    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6458    -169.7694406        0.1225300074E-01   66.55%  47.370         0.16079E-04        50.985    %
 lbfgs> steps:   6459    -169.7694037        0.3382885835E-01   66.69%  47.464         0.89580E-04        50.978    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6460    -169.7694267        0.1809928966E-01   66.61%  47.404         0.51765E-04        50.969    %
 lbfgs> steps:   6461    -169.7693863        0.1980488302E-01   66.56%  47.380         0.34664E-04        50.951    %
 lbfgs> steps:   6462    -169.7693990        0.1289219604E-01   66.58%  47.390         0.13481E-04        50.951    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1705302566E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6463    -169.7693684        0.3362958111E-01   66.71%  47.479         0.85666E-04        50.950    %
 lbfgs> steps:   6464    -169.7693885        0.1732420314E-01   66.63%  47.422         0.51909E-04        50.940    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6465    -169.7693407        0.2099736013E-01   66.59%  47.402         0.40954E-04        50.923    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6466    -169.7693527        0.1378319387E-01   66.61%  47.411         0.13548E-04        50.921    %
 lbfgs> steps:   6467    -169.7693317        0.2973391336E-01   66.70%  47.479         0.71139E-04        50.916    %
 lbfgs> steps:   6468    -169.7693340        0.1665147930E-01   66.64%  47.435         0.41232E-04        50.906    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      486 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6469    -169.7692953        0.1705151459E-01   66.61%  47.423         0.31577E-04        50.896    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6470    -169.7692934        0.1373023619E-01   66.63%  47.431         0.14017E-04        50.891    %
 lbfgs> steps:   6471    -169.7692290        0.2521861502E-01   66.75%  47.533         0.11547E-03        50.857    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6472    -169.7691949        0.1891813578E-01   66.73%  47.524         0.38583E-04        50.841    %
 lbfgs> steps:   6473    -169.7689010        0.3177814426E-01   66.71%  47.556         0.17540E-03        50.770    %
 lbfgs> steps:   6474    -169.7690717        0.1629309910E-01   66.70%  47.520         0.84737E-04        50.803    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6475    -169.7691531        0.2688277144E-01   66.77%  47.553         0.70108E-04        50.829    %
 lbfgs> steps:   6476    -169.7691603        0.1701009080E-01   66.74%  47.532         0.16817E-04        50.825    %
 lbfgs> steps:   6477    -169.7690724        0.2537189790E-01   66.71%  47.521         0.52040E-04        50.810    %
 lbfgs> steps:   6478    -169.7691547        0.1748580650E-01   66.73%  47.523         0.45075E-04        50.827    %
 lbfgs> steps:   6479    -169.7692960        0.3201016838E-01   66.83%  47.584         0.14629E-03        50.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6480    -169.7692431        0.1663439003E-01   66.77%  47.537         0.78994E-04        50.861    %
 lbfgs> steps:   6481    -169.7691636        0.2278520286E-01   66.73%  47.521         0.50239E-04        50.844    %
 lbfgs> steps:   6482    -169.7692103        0.1307538738E-01   66.75%  47.527         0.26545E-04        50.854    %
 lbfgs> steps:   6483    -169.7692537        0.1785673103E-01   66.78%  47.550         0.33137E-04        50.875    %
 lbfgs> steps:   6484    -169.7692309        0.1072862732E-01   66.77%  47.541         0.19785E-04        50.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6485    -169.7692126        0.1232252700E-01   66.77%  47.546         0.16102E-04        50.868    %
 lbfgs> steps:   6486    -169.7692087        0.1263373534E-01   66.78%  47.559         0.95872E-05        50.876    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6487    -169.7691150        0.2309390415E-01   67.02%  47.842         0.16964E-03        51.036    %
 lbfgs> steps:   6488    -169.7691876        0.2556060763E-01   66.97%  47.756         0.74201E-04        51.002    %
 lbfgs> steps:   6489    -169.7692530        0.1784469034E-01   66.83%  47.602         0.11156E-03        50.911    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6490    -169.7692243        0.2436317823E-01   66.86%  47.634         0.37552E-04        50.930    %
 lbfgs> steps:   6491    -169.7692351        0.1145866843E-01   66.87%  47.641         0.12002E-04        50.934    %
 lbfgs> steps:   6492    -169.7690617        0.4399628073E-01   66.97%  47.769         0.96680E-04        51.004    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6493    -169.7692139        0.1513769613E-01   66.89%  47.670         0.70980E-04        50.951    %
 lbfgs> steps:   6494    -169.7691954        0.2361285978E-01   66.88%  47.663         0.15630E-04        50.945    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6495    -169.7692115        0.1300275507E-01   66.88%  47.660         0.74236E-05        50.944    %
 lbfgs> steps:   6496    -169.7691679        0.2961884494E-01   66.91%  47.697         0.29503E-04        50.967    %
 lbfgs> steps:   6497    -169.7692052        0.1264478059E-01   66.89%  47.671         0.20538E-04        50.951    %
 lbfgs> steps:   6498    -169.7691961        0.2088466632E-01   66.89%  47.674         0.11707E-04        50.953    %
 lbfgs> steps:   6499    -169.7692024        0.1121006495E-01   66.89%  47.674         0.60946E-05        50.953    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6500    -169.7691935        0.1946273869E-01   66.91%  47.690         0.12808E-04        50.964    %
 rwg> NEB coordinates were saved to xyz file "neb.6500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6500"
 lbfgs> steps:   6501    -169.7691999        0.2270601805E-01   66.90%  47.683         0.77017E-05        55.039    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1705302566E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6502    -169.7691897        0.2832423966E-01   66.89%  47.680         0.11158E-04        54.998    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6503    -169.7691860        0.2751565488E-01   66.88%  47.679         0.36487E-05        54.970    %
 lbfgs> steps:   6504    -169.7689097        0.4939356637E-01   66.58%  47.658         0.10945E-03        54.137    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6505    -169.7687857        0.4210549457E-01   66.23%  47.574         0.10222E-03        53.390    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6506    -169.7687409        0.3849951255E-01   66.09%  47.540         0.38195E-04        53.124    %
 lbfgs> steps:   6507    -169.7680876        0.4251726457E-01   65.65%  47.267         0.36248E-03        52.330    %
 lbfgs> steps:   6508    -169.7681805        0.3844591381E-01   65.58%  47.243         0.61726E-04        51.873    %
 lbfgs> steps:   6509    -169.7683038        0.2612803012E-01   65.55%  47.241         0.56676E-04        51.626    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1136868377E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6510    -169.7684917        0.3607590327E-01   65.60%  47.301         0.18166E-03        52.014    %
 lbfgs> steps:   6511    -169.7683196        0.2959391942E-01   65.44%  47.171         0.12798E-03        51.348    %
 lbfgs> steps:   6512    -169.7680557        0.2993931933E-01   65.41%  47.008         0.17578E-03        50.940    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6513    -169.7679469        0.2846949571E-01   65.41%  46.911         0.10060E-03        50.799    %
 lbfgs> steps:   6514    -169.7677600        0.2669716673E-01   65.41%  46.750         0.20036E-03        50.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6515    -169.7676769        0.3901895721E-01   65.34%  46.711         0.12134E-03        50.809    %
 lbfgs> steps:   6516    -169.7677410        0.2580902851E-01   65.33%  46.702         0.18669E-04        50.707    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6517    -169.7677827        0.5616511283E-01   65.29%  46.833         0.17149E-03        50.521    %
 lbfgs> steps:   6518    -169.7678551        0.2747562405E-01   65.24%  46.737         0.13690E-03        50.395    %
 lbfgs> steps:   6519    -169.7678402        0.2360376706E-01   65.16%  46.700         0.91438E-04        50.333    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6520    -169.7678776        0.1962362460E-01   65.13%  46.710         0.34194E-04        50.314    %
 lbfgs> steps:   6521    -169.7679767        0.4746899573E-01   64.88%  46.994         0.28454E-03        51.460    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6522    -169.7680501        0.2480966147E-01   65.01%  46.804         0.15957E-03        50.474    %
 lbfgs> steps:   6523    -169.7679320        0.4491115726E-01   65.10%  46.747         0.90596E-04        50.324    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6524    -169.7680477        0.2195309839E-01   65.07%  46.751         0.30470E-04        50.314    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6525    -169.7680889        0.2832043520E-01   65.03%  46.796         0.55165E-04        50.384    %
 lbfgs> steps:   6526    -169.7680929        0.1914031385E-01   65.06%  46.769         0.32130E-04        50.318    %
 lbfgs> steps:   6527    -169.7681064        0.2155466017E-01   65.11%  46.777         0.39234E-04        50.311    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6528    -169.7681383        0.1902139450E-01   65.12%  46.796         0.27261E-04        50.314    %
 lbfgs> steps:   6529    -169.7682875        0.3134787687E-01   65.20%  47.029         0.23152E-03        50.438    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6530    -169.7682819        0.2551824373E-01   65.22%  46.940         0.73529E-04        50.335    %
 lbfgs> steps:   6531    -169.7682614        0.2110533989E-01   65.23%  46.841         0.90696E-04        50.286    %
 lbfgs> steps:   6532    -169.7682803        0.1986016990E-01   65.25%  46.835         0.25294E-04        50.283    %
 lbfgs> steps:   6533    -169.7683339        0.2043950162E-01   65.28%  46.878         0.35520E-04        50.302    %
 lbfgs> steps:   6534    -169.7685005        0.2365418115E-01   65.41%  47.012         0.10550E-03        50.419    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6535    -169.7685858        0.3555908457E-01   65.52%  47.120         0.94824E-04        50.504    %
 lbfgs> steps:   6536    -169.7685739        0.2022911442E-01   65.47%  47.045         0.52285E-04        50.419    %
 lbfgs> steps:   6537    -169.7685984        0.2906911330E-01   65.50%  47.066         0.33491E-04        50.433    %
 lbfgs> steps:   6538    -169.7686080        0.2200991141E-01   65.49%  47.044         0.21907E-04        50.410    %
 lbfgs> steps:   6539    -169.7685980        0.3170725698E-01   65.51%  47.035         0.61564E-04        50.393    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6540    -169.7686257        0.2040374999E-01   65.50%  47.023         0.15034E-04        50.386    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6541    -169.7686293        0.2955850389E-01   65.51%  47.033         0.29496E-04        50.396    %
 lbfgs> steps:   6542    -169.7686535        0.2049213921E-01   65.51%  47.028         0.13218E-04        50.391    %
 lbfgs> steps:   6543    -169.7686592        0.2778262925E-01   65.52%  47.037         0.27882E-04        50.398    %
 lbfgs> steps:   6544    -169.7686868        0.2014559079E-01   65.52%  47.035         0.13312E-04        50.399    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6545    -169.7687004        0.3165767147E-01   65.53%  47.055         0.55479E-04        50.416    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6546    -169.7687406        0.2439144069E-01   65.52%  47.055         0.21247E-04        50.416    %
 lbfgs> steps:   6547    -169.7687402        0.3474172886E-01   65.49%  47.060         0.67404E-04        50.411    %
 lbfgs> steps:   6548    -169.7687940        0.2250193345E-01   65.48%  47.061         0.17988E-04        50.411    %
 lbfgs> steps:   6549    -169.7688084        0.3247498225E-01   65.49%  47.082         0.40663E-04        50.426    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6550    -169.7688442        0.2174503698E-01   65.48%  47.072         0.14050E-04        50.419    %
 lbfgs> steps:   6551    -169.7688686        0.2905632579E-01   65.48%  47.076         0.37490E-04        50.422    %
 lbfgs> steps:   6552    -169.7689076        0.2380364391E-01   65.47%  47.076         0.19091E-04        50.422    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6553    -169.7689781        0.3741443904E-01   65.46%  47.098         0.97190E-04        50.424    %
 lbfgs> steps:   6554    -169.7690464        0.2535707654E-01   65.44%  47.090         0.21459E-04        50.414    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6555    -169.7690574        0.3749038124E-01   65.43%  47.084         0.47360E-04        50.408    %
 lbfgs> steps:   6556    -169.7691188        0.2582030001E-01   65.42%  47.078         0.14586E-04        50.403    %
 lbfgs> steps:   6557    -169.7691564        0.3405587599E-01   65.42%  47.073         0.45147E-04        50.407    %
 lbfgs> steps:   6558    -169.7692133        0.2533190074E-01   65.40%  47.058         0.25239E-04        50.395    %
 lbfgs> steps:   6559    -169.7692690        0.3587959793E-01   65.36%  47.046         0.84686E-04        50.364    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6560    -169.7693357        0.2528457116E-01   65.34%  47.036         0.28958E-04        50.348    %
 lbfgs> steps:   6561    -169.7693493        0.3705659265E-01   65.34%  47.029         0.49611E-04        50.347    %
 lbfgs> steps:   6562    -169.7694055        0.2524764596E-01   65.33%  47.022         0.14414E-04        50.340    %
 lbfgs> steps:   6563    -169.7694147        0.3466670143E-01   65.37%  47.016         0.45156E-04        50.364    %
 lbfgs> steps:   6564    -169.7694643        0.2379887208E-01   65.36%  47.001         0.21156E-04        50.358    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6565    -169.7694712        0.3217704053E-01   65.37%  46.990         0.69010E-04        50.351    %
 lbfgs> steps:   6566    -169.7695026        0.2063428278E-01   65.36%  46.983         0.19125E-04        50.344    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6567    -169.7694843        0.3075907411E-01   65.38%  46.992         0.33588E-04        50.355    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6568    -169.7695126        0.1930889995E-01   65.37%  46.986         0.10691E-04        50.348    %
 lbfgs> steps:   6569    -169.7695180        0.2397091898E-01   65.39%  46.993         0.17454E-04        50.355    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6570    -169.7695293        0.1681276267E-01   65.39%  46.993         0.96299E-05        50.356    %
 lbfgs> steps:   6571    -169.7695250        0.2602505756E-01   65.43%  47.015         0.37129E-04        50.372    %
 lbfgs> steps:   6572    -169.7695417        0.1995262680E-01   65.44%  47.015         0.12413E-04        50.370    %
 lbfgs> steps:   6573    -169.7695305        0.2787302611E-01   65.46%  47.039         0.48425E-04        50.367    %
 lbfgs> steps:   6574    -169.7695505        0.1838059342E-01   65.46%  47.041         0.10212E-04        50.364    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6575    -169.7695370        0.2513782101E-01   65.48%  47.068         0.28371E-04        50.362    %
 lbfgs> steps:   6576    -169.7695536        0.1670528309E-01   65.48%  47.069         0.12243E-04        50.356    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6577    -169.7695612        0.2152093522E-01   65.50%  47.081         0.18740E-04        50.360    %
 lbfgs> steps:   6578    -169.7695709        0.1876553169E-01   65.52%  47.094         0.14089E-04        50.358    %
 lbfgs> steps:   6579    -169.7695636        0.3051943815E-01   65.60%  47.221         0.10662E-03        50.339    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6580    -169.7696093        0.1863872137E-01   65.60%  47.188         0.23934E-04        50.345    %
 lbfgs> steps:   6581    -169.7696135        0.2452376640E-01   65.60%  47.142         0.41807E-04        50.361    %
 lbfgs> steps:   6582    -169.7696313        0.1870062956E-01   65.60%  47.146         0.11543E-04        50.359    %
 lbfgs> steps:   6583    -169.7696316        0.2886212876E-01   65.65%  47.206         0.65643E-04        50.345    %
 lbfgs> steps:   6584    -169.7696561        0.2062945729E-01   65.62%  47.163         0.37971E-04        50.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6585    -169.7696061        0.3303986059E-01   65.59%  47.121         0.61317E-04        50.342    %
 lbfgs> steps:   6586    -169.7696494        0.1885518606E-01   65.59%  47.122         0.15870E-04        50.340    %
 lbfgs> steps:   6587    -169.7696426        0.2706836547E-01   65.63%  47.157         0.35725E-04        50.347    %
 lbfgs> steps:   6588    -169.7696558        0.1312987353E-01   65.61%  47.128         0.30971E-04        50.340    %
 lbfgs> steps:   6589    -169.7696601        0.1545715944E-01   65.62%  47.137         0.10808E-04        50.349    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6590    -169.7696676        0.1424660864E-01   65.64%  47.150         0.64636E-05        50.357    %
 lbfgs> steps:   6591    -169.7697272        0.2710219815E-01   65.96%  47.413         0.11859E-03        50.496    %
 lbfgs> steps:   6592    -169.7697189        0.2267874280E-01   65.85%  47.320         0.51434E-04        50.446    %
 lbfgs> steps:   6593    -169.7697119        0.1607203106E-01   65.80%  47.274         0.22613E-04        50.423    %
 lbfgs> steps:   6594    -169.7697259        0.1193031866E-01   65.85%  47.310         0.16694E-04        50.440    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6595    -169.7696700        0.4387841507E-01   66.21%  47.647         0.14048E-03        50.608    %
 lbfgs> steps:   6596    -169.7697433        0.1928013686E-01   65.94%  47.391         0.10717E-03        50.481    %
 lbfgs> steps:   6597    -169.7696786        0.3190530341E-01   65.86%  47.330         0.41151E-04        50.443    %
 lbfgs> steps:   6598    -169.7697077        0.1944880815E-01   65.84%  47.311         0.12689E-04        50.433    %
 lbfgs> steps:   6599    -169.7696568        0.4033612338E-01   65.95%  47.403         0.53794E-04        50.486    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6600    -169.7697103        0.1498728062E-01   65.85%  47.319         0.44097E-04        50.437    %
 rwg> NEB coordinates were saved to xyz file "neb.6600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6600"
 lbfgs> steps:   6601    -169.7697006        0.2900276832E-01   65.87%  47.338         0.14926E-04        53.696    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      484 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6602    -169.7697105        0.2035793090E-01   65.86%  47.331         0.74408E-05        53.663    %
 lbfgs> steps:   6603    -169.7696606        0.3746624685E-01   65.88%  47.373         0.31563E-04        53.514    %
 lbfgs> steps:   6604    -169.7696863        0.2512852766E-01   65.83%  47.349         0.18348E-04        53.401    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1421085472E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6605    -169.7695631        0.3625189184E-01   65.68%  47.318         0.53596E-04        52.859    %
 lbfgs> steps:   6606    -169.7695409        0.3233029524E-01   65.61%  47.307         0.26127E-04        52.550    %
 lbfgs> steps:   6607    -169.7691489        0.3601073649E-01   65.85%  47.198         0.25404E-03        51.372    %
 lbfgs> steps:   6608    -169.7691455        0.2148432881E-01   65.80%  47.152         0.33007E-04        51.167    %
 lbfgs> steps:   6609    -169.7692104        0.1927122657E-01   65.68%  47.173         0.52000E-04        50.936    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6610    -169.7692403        0.1543613713E-01   65.66%  47.195         0.24823E-04        50.959    %
 lbfgs> steps:   6611    -169.7692492        0.1716901131E-01   65.66%  47.220         0.24507E-04        50.938    %
 lbfgs> steps:   6612    -169.7692131        0.1917583287E-01   65.75%  47.259         0.44453E-04        50.773    %
 lbfgs> steps:   6613    -169.7690167        0.2597068401E-01   66.19%  47.326         0.14080E-03        50.388    %
 lbfgs> steps:   6614    -169.7689521        0.2514707298E-01   66.36%  47.318         0.52434E-04        50.264    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6615    -169.7689614        0.1730355165E-01   66.34%  47.296         0.16530E-04        50.211    %
 lbfgs> steps:   6616    -169.7688971        0.2105096715E-01   66.48%  47.300         0.46455E-04        50.174    %
 lbfgs> steps:   6617    -169.7688821        0.1533167909E-01   66.52%  47.299         0.15304E-04        50.158    %
 lbfgs> steps:   6618    -169.7687421        0.2713489565E-01   66.79%  47.326         0.92172E-04        50.157    %
 lbfgs> steps:   6619    -169.7687752        0.1836471556E-01   66.72%  47.314         0.17011E-04        50.141    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6620    -169.7687515        0.2548935896E-01   66.67%  47.309         0.22183E-04        50.104    %
 lbfgs> steps:   6621    -169.7687367        0.1844509587E-01   66.72%  47.310         0.20650E-04        50.094    %
 lbfgs> steps:   6622    -169.7686081        0.2708825684E-01   66.90%  47.330         0.79071E-04        50.125    %
 lbfgs> steps:   6623    -169.7686255        0.1798632245E-01   66.82%  47.317         0.18825E-04        50.063    %
 lbfgs> steps:   6624    -169.7686043        0.2562465017E-01   66.68%  47.313         0.39134E-04        50.009    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6625    -169.7685605        0.2162154380E-01   66.68%  47.312         0.30211E-04        49.994    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.2842170943E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6626    -169.7679400        0.3826834472E-01   66.72%  47.355         0.31271E-03        50.260    %
 lbfgs> steps:   6627    -169.7682229        0.1945927061E-01   66.48%  47.291         0.14217E-03        49.914    %
 lbfgs> steps:   6628    -169.7684956        0.2522355190E-01   66.43%  47.270         0.16394E-03        49.869    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6629    -169.7684934        0.1871588602E-01   66.42%  47.271         0.13225E-04        49.855    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6630    -169.7684965        0.1857060867E-01   66.43%  47.280         0.16074E-04        49.849    %
 lbfgs> steps:   6631    -169.7684309        0.1834041974E-01   66.45%  47.289         0.39185E-04        49.829    %
 lbfgs> steps:   6632    -169.7684186        0.1596549753E-01   66.46%  47.298         0.14423E-04        49.824    %
 lbfgs> steps:   6633    -169.7683351        0.2084209211E-01   66.48%  47.336         0.52013E-04        49.808    %
 lbfgs> steps:   6634    -169.7681445        0.2326828326E-01   66.53%  47.408         0.11365E-03        49.780    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6635    -169.7673964        0.4000205925E-01   66.87%  47.654         0.38513E-03        49.993    %
 lbfgs> steps:   6636    -169.7677928        0.2519756987E-01   66.63%  47.502         0.19570E-03        49.768    %
 lbfgs> steps:   6637    -169.7678379        0.2346122373E-01   66.59%  47.481         0.31646E-04        49.746    %
 lbfgs> steps:   6638    -169.7678680        0.1616109785E-01   66.56%  47.459         0.20030E-04        49.728    %
 lbfgs> steps:   6639    -169.7677303        0.2703762202E-01   66.60%  47.486         0.64759E-04        49.728    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6640    -169.7678025        0.1826204287E-01   66.55%  47.461         0.36105E-04        49.707    %
 lbfgs> steps:   6641    -169.7678260        0.1999548229E-01   66.51%  47.450         0.29439E-04        49.699    %
 lbfgs> steps:   6642    -169.7677991        0.1426974750E-01   66.50%  47.447         0.16279E-04        49.688    %
 lbfgs> steps:   6643    -169.7676446        0.2284275305E-01   66.52%  47.468         0.71017E-04        49.666    %
 lbfgs> steps:   6644    -169.7675945        0.2066399915E-01   66.49%  47.468         0.31771E-04        49.665    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6645    -169.7672306        0.3245064655E-01   66.38%  47.502         0.16424E-03        49.736    %
 lbfgs> steps:   6646    -169.7673318        0.1803058420E-01   66.38%  47.478         0.36576E-04        49.689    %
 lbfgs> steps:   6647    -169.7674234        0.1740131316E-01   66.41%  47.469         0.52160E-04        49.653    %
 lbfgs> steps:   6648    -169.7674043        0.1421049385E-01   66.41%  47.474         0.19685E-04        49.647    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6649    -169.7673649        0.1440319329E-01   66.42%  47.490         0.31673E-04        49.643    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6650    -169.7672442        0.1752220764E-01   66.41%  47.534         0.68721E-04        49.646    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6651    -169.7669930        0.2882477150E-01   66.41%  47.622         0.12645E-03        49.662    %
 lbfgs> steps:   6652    -169.7670943        0.1851506936E-01   66.41%  47.587         0.42273E-04        49.650    %
 lbfgs> steps:   6653    -169.7671230        0.2140815696E-01   66.40%  47.572         0.33567E-04        49.642    %
 lbfgs> steps:   6654    -169.7671122        0.1686829055E-01   66.40%  47.573         0.14153E-04        49.637    %
tangent vector problem for image        6 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6655    -169.7668967        0.3029345323E-01   66.37%  47.627         0.10197E-03        49.631    %
 lbfgs> steps:   6656    -169.7669939        0.1774273890E-01   66.36%  47.592         0.41387E-04        49.615    %
 lbfgs> steps:   6657    -169.7670217        0.2185102532E-01   66.36%  47.579         0.27901E-04        49.604    %
 lbfgs> steps:   6658    -169.7670003        0.1554745152E-01   66.35%  47.583         0.14588E-04        49.599    %
 lbfgs> steps:   6659    -169.7666250        0.4397134007E-01   66.33%  47.652         0.13228E-03        49.610    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6660    -169.7668720        0.2131391498E-01   66.32%  47.602         0.77989E-04        49.577    %
 lbfgs> steps:   6661    -169.7669287        0.2506590698E-01   66.32%  47.574         0.54298E-04        49.554    %
 lbfgs> steps:   6662    -169.7668870        0.1407378837E-01   66.31%  47.581         0.28677E-04        49.546    %
 lbfgs> steps:   6663    -169.7665812        0.3904373374E-01   66.29%  47.639         0.11640E-03        49.576    %
 lbfgs> steps:   6664    -169.7667760        0.1994409315E-01   66.29%  47.599         0.67690E-04        49.547    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6665    -169.7668288        0.2473736865E-01   66.29%  47.583         0.45349E-04        49.526    %
 lbfgs> steps:   6666    -169.7667919        0.1238136028E-01   66.28%  47.588         0.27984E-04        49.530    %
 lbfgs> steps:   6667    -169.7666376        0.2791818277E-01   66.28%  47.624         0.70546E-04        49.554    %
 lbfgs> steps:   6668    -169.7667172        0.1605652151E-01   66.27%  47.604         0.35092E-04        49.536    %
 lbfgs> steps:   6669    -169.7667487        0.1831007313E-01   66.28%  47.600         0.26081E-04        49.525    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6670    -169.7667235        0.1124508535E-01   66.27%  47.605         0.15571E-04        49.527    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6671    -169.7666090        0.2293086249E-01   66.27%  47.634         0.54551E-04        49.543    %
 lbfgs> steps:   6672    -169.7666468        0.1550816694E-01   66.27%  47.625         0.21332E-04        49.529    %
 lbfgs> steps:   6673    -169.7666492        0.1632961376E-01   66.27%  47.631         0.30963E-04        49.504    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6674    -169.7665969        0.1486469528E-01   66.26%  47.642         0.24166E-04        49.491    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6675    -169.7660873        0.2295039749E-01   66.19%  47.767         0.21559E-03        49.431    %
 lbfgs> steps:   6676    -169.7661011        0.1915137302E-01   66.18%  47.731         0.34237E-04        49.429    %
 lbfgs> steps:   6677    -169.7661553        0.1476410180E-01   66.17%  47.691         0.48357E-04        49.445    %
 lbfgs> steps:   6678    -169.7660853        0.1573886500E-01   66.17%  47.701         0.29800E-04        49.441    %
 lbfgs> steps:   6679    -169.7660389        0.1202652057E-01   66.17%  47.716         0.22210E-04        49.433    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6680    -169.7659559        0.1481805858E-01   66.17%  47.740         0.35525E-04        49.423    %
 lbfgs> steps:   6681    -169.7658905        0.1479015618E-01   66.17%  47.754         0.26276E-04        49.415    %
 lbfgs> steps:   6682    -169.7655515        0.1955192819E-01   66.17%  47.824         0.13058E-03        49.384    %
 lbfgs> steps:   6683    -169.7652476        0.2438279099E-01   66.18%  47.867         0.11108E-03        49.354    %
 lbfgs> steps:   6684    -169.7653229        0.1854506108E-01   66.18%  47.841         0.31320E-04        49.345    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6685    -169.7653422        0.1928513926E-01   66.19%  47.817         0.34309E-04        49.327    %
 lbfgs> steps:   6686    -169.7653292        0.1590110739E-01   66.19%  47.809         0.15681E-04        49.314    %
 lbfgs> steps:   6687    -169.7652136        0.1854140255E-01   66.20%  47.809         0.47705E-04        49.281    %
 lbfgs> steps:   6688    -169.7651852        0.1576605867E-01   66.21%  47.801         0.21833E-04        49.263    %
 lbfgs> steps:   6689    -169.7650777        0.1947087777E-01   66.25%  47.793         0.60121E-04        49.219    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6690    -169.7650128        0.1962668498E-01   66.27%  47.791         0.32192E-04        49.196    %
 lbfgs> steps:   6691    -169.7649501        0.1859592186E-01   66.29%  47.788         0.39164E-04        49.176    %
 lbfgs> steps:   6692    -169.7649088        0.2240181736E-01   66.28%  47.787         0.43673E-04        49.159    %
 lbfgs> steps:   6693    -169.7648885        0.2164880966E-01   66.26%  47.778         0.41994E-04        49.139    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6694    -169.7648975        0.1940360473E-01   66.21%  47.762         0.37665E-04        49.123    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6695    -169.7649420        0.1694060762E-01   66.19%  47.750         0.27867E-04        49.129    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.3979039320E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6696    -169.7649644        0.1403337992E-01   66.19%  47.747         0.16814E-04        49.133    %
 lbfgs> steps:   6697    -169.7649818        0.1341224806E-01   66.21%  47.751         0.21930E-04        49.141    %
 lbfgs> steps:   6698    -169.7649731        0.1091923226E-01   66.22%  47.761         0.93075E-05        49.143    %
 lbfgs> steps:   6699    -169.7649524        0.1308427636E-01   66.26%  47.785         0.17280E-04        49.150    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6700    -169.7649364        0.1284713465E-01   66.29%  47.804         0.13870E-04        49.156    %
 rwg> NEB coordinates were saved to xyz file "neb.6700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6700"
 lbfgs> steps:   6701    -169.7647803        0.4645230733E-01   66.52%  47.969         0.10720E-03        57.133    %
 lbfgs> steps:   6702    -169.7648307        0.4431347920E-01   66.43%  47.919         0.33440E-04        57.027    %
 lbfgs> steps:   6703    -169.7646336        0.6169523642E-01   65.85%  47.725         0.24413E-03        55.818    %
 lbfgs> steps:   6704    -169.7638673        0.6925844850E-01   65.08%  47.545         0.43502E-03        53.984    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6705    -169.7639000        0.6801290428E-01   64.88%  47.378         0.26291E-03        53.327    %
 lbfgs> steps:   6706    -169.7643719        0.5000631172E-01   64.97%  47.273         0.19881E-03        52.946    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.5684341886E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6707    -169.7643855        0.6094661282E-01   65.05%  47.200         0.30618E-03        52.262    %
 lbfgs> steps:   6708    -169.7645291        0.5111051324E-01   65.02%  47.164         0.91552E-04        51.985    %
 lbfgs> steps:   6709    -169.7647151        0.3445351402E-01   64.98%  47.158         0.58292E-04        51.970    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6710    -169.7647605        0.3337812912E-01   64.92%  47.162         0.14082E-03        51.894    %
 lbfgs> steps:   6711    -169.7647250        0.3480809601E-01   64.93%  47.124         0.95967E-04        51.711    %
 lbfgs> steps:   6712    -169.7646922        0.2881884095E-01   64.95%  47.074         0.12066E-03        51.495    %
 lbfgs> steps:   6713    -169.7645220        0.3895839681E-01   64.97%  47.002         0.20400E-03        51.244    %
 lbfgs> steps:   6714    -169.7644982        0.2854627428E-01   64.96%  46.939         0.12442E-03        51.011    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6715    -169.7644875        0.3170440496E-01   64.92%  46.886         0.92938E-04        50.791    %
 lbfgs> steps:   6716    -169.7643921        0.3568045134E-01   64.83%  46.809         0.14587E-03        50.469    %
 lbfgs> steps:   6717    -169.7643540        0.3203356308E-01   64.74%  46.751         0.97521E-04        50.303    %
 lbfgs> steps:   6718    -169.7644083        0.2709201718E-01   64.73%  46.734         0.33151E-04        50.283    %
 lbfgs> steps:   6719    -169.7644550        0.3031756895E-01   64.76%  46.734         0.12798E-03        50.306    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6720    -169.7644813        0.2917079929E-01   64.75%  46.712         0.55578E-04        50.241    %
 lbfgs> steps:   6721    -169.7645190        0.2467013928E-01   64.76%  46.702         0.35295E-04        50.216    %
 lbfgs> steps:   6722    -169.7645475        0.2666461005E-01   64.83%  46.721         0.10377E-03        50.184    %
 lbfgs> steps:   6723    -169.7645711        0.3216078440E-01   64.87%  46.744         0.62262E-04        50.166    %
 lbfgs> steps:   6724    -169.7646235        0.2490374096E-01   64.88%  46.746         0.19592E-04        50.166    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6725    -169.7646425        0.3882507113E-01   64.98%  46.830         0.12657E-03        50.142    %
 lbfgs> steps:   6726    -169.7647266        0.2486209652E-01   64.97%  46.798         0.29344E-04        50.132    %
 lbfgs> steps:   6727    -169.7647452        0.2701271035E-01   64.97%  46.768         0.41871E-04        50.118    %
 lbfgs> steps:   6728    -169.7647873        0.2221191009E-01   65.00%  46.778         0.29259E-04        50.099    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6729    -169.7648582        0.3628140280E-01   65.07%  46.894         0.18730E-03        49.932    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6730    -169.7649122        0.2891977655E-01   65.05%  46.841         0.48576E-04        49.898    %
 lbfgs> steps:   6731    -169.7648477        0.3925971968E-01   65.00%  46.729         0.11514E-03        49.913    %
 lbfgs> steps:   6732    -169.7649205        0.2453294696E-01   65.01%  46.723         0.17081E-04        49.917    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6733    -169.7649602        0.2963143389E-01   65.07%  46.756         0.47184E-04        49.912    %
 lbfgs> steps:   6734    -169.7649690        0.1926628041E-01   65.04%  46.725         0.34137E-04        49.904    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6735    -169.7649734        0.2183403570E-01   65.06%  46.732         0.30592E-04        49.902    %
 lbfgs> steps:   6736    -169.7649937        0.1816525734E-01   65.09%  46.745         0.18113E-04        49.901    %
 lbfgs> steps:   6737    -169.7650247        0.2542156654E-01   65.26%  46.839         0.85965E-04        49.907    %
 lbfgs> steps:   6738    -169.7650364        0.1909118668E-01   65.25%  46.830         0.17018E-04        49.895    %
 lbfgs> steps:   6739    -169.7650258        0.2242610815E-01   65.27%  46.843         0.39655E-04        49.873    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6740    -169.7650364        0.1945928705E-01   65.32%  46.875         0.34701E-04        49.857    %
 lbfgs> steps:   6741    -169.7648463        0.4352492567E-01   65.65%  47.323         0.34308E-03        49.605    %
 lbfgs> steps:   6742    -169.7650874        0.2185689312E-01   65.53%  47.036         0.18708E-03        49.766    %
 lbfgs> steps:   6743    -169.7650314        0.4173226983E-01   65.44%  46.914         0.12478E-03        49.842    %
 lbfgs> steps:   6744    -169.7651223        0.1776318652E-01   65.44%  46.910         0.19551E-04        49.833    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6745    -169.7650857        0.3237241468E-01   65.57%  47.027         0.10405E-03        49.784    %
 lbfgs> steps:   6746    -169.7651350        0.1638815250E-01   65.50%  46.952         0.68983E-04        49.820    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6747    -169.7651233        0.2445959639E-01   65.54%  46.972         0.21232E-04        49.828    %
 lbfgs> steps:   6748    -169.7651394        0.1561843871E-01   65.55%  46.979         0.12373E-04        49.822    %
 lbfgs> steps:   6749    -169.7650846        0.3465179151E-01   65.67%  47.070         0.82233E-04        49.792    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6750    -169.7651376        0.1714772492E-01   65.61%  47.015         0.51690E-04        49.816    %
 lbfgs> steps:   6751    -169.7651216        0.1941502522E-01   65.63%  47.016         0.25759E-04        49.824    %
 lbfgs> steps:   6752    -169.7651231        0.1527636119E-01   65.65%  47.026         0.12808E-04        49.821    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6753    -169.7644024        0.8808172088E-01   66.20%  47.361         0.32711E-03        49.763    %
 lbfgs> steps:   6754    -169.7650401        0.2535365956E-01   65.83%  47.116         0.21568E-03        49.797    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.3694822226E-12    0.4831690603E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6755    -169.7650550        0.1650358024E-01   65.76%  47.063         0.42226E-04        49.796    %
 lbfgs> steps:   6756    -169.7650479        0.1336227175E-01   65.80%  47.087         0.24779E-04        49.792    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6757    -169.7648000        0.4569329575E-01   66.16%  47.313         0.21666E-03        49.749    %
 lbfgs> steps:   6758    -169.7649890        0.2334198731E-01   65.94%  47.169         0.13361E-03        49.776    %
 lbfgs> steps:   6759    -169.7650020        0.2630496353E-01   65.81%  47.090         0.82268E-04        49.788    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6760    -169.7650124        0.1457559481E-01   65.84%  47.107         0.24341E-04        49.781    %
 lbfgs> steps:   6761    -169.7649712        0.2487383614E-01   65.93%  47.153         0.51687E-04        49.769    %
 lbfgs> steps:   6762    -169.7649912        0.1485760206E-01   65.89%  47.129         0.23172E-04        49.771    %
 lbfgs> steps:   6763    -169.7649849        0.1325917428E-01   65.89%  47.130         0.85888E-05        49.771    %
 lbfgs> steps:   6764    -169.7649696        0.1398405967E-01   65.92%  47.144         0.17489E-04        49.767    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6765    -169.7646509        0.2465415574E-01   66.40%  47.424         0.31400E-03        49.705    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2273736754E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6766    -169.7642883        0.5620058989E-01   66.57%  47.583         0.18709E-03        49.641    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6767    -169.7646507        0.2584554079E-01   66.34%  47.402         0.17598E-03        49.693    %
 lbfgs> steps:   6768    -169.7647364        0.2472552838E-01   66.26%  47.340         0.75276E-04        49.716    %
 lbfgs> steps:   6769    -169.7647742        0.1468486570E-01   66.20%  47.303         0.38587E-04        49.717    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6770    -169.7647045        0.2217718905E-01   66.26%  47.358         0.62271E-04        49.701    %
 lbfgs> steps:   6771    -169.7647245        0.1396015037E-01   66.26%  47.348         0.14360E-04        49.704    %
 lbfgs> steps:   6772    -169.7646621        0.2684452519E-01   66.36%  47.394         0.54619E-04        49.703    %
 lbfgs> steps:   6773    -169.7646881        0.1775188846E-01   66.32%  47.380         0.20402E-04        49.698    %
 lbfgs> steps:   6774    -169.7646514        0.2307639224E-01   66.31%  47.385         0.38706E-04        49.682    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6775    -169.7646543        0.1651398397E-01   66.33%  47.386         0.15028E-04        49.680    %
 lbfgs> steps:   6776    -169.7645009        0.3455450770E-01   66.46%  47.439         0.10514E-03        49.661    %
 lbfgs> steps:   6777    -169.7645680        0.1925363023E-01   66.38%  47.408         0.41916E-04        49.644    %
 lbfgs> steps:   6778    -169.7645363        0.2188160149E-01   66.34%  47.397         0.34867E-04        49.621    %
 lbfgs> steps:   6779    -169.7645387        0.1388787391E-01   66.36%  47.401         0.15342E-04        49.620    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6780    -169.7644662        0.2839204931E-01   66.46%  47.444         0.63581E-04        49.621    %
 lbfgs> steps:   6781    -169.7644978        0.1731819415E-01   66.40%  47.420         0.31113E-04        49.610    %
 lbfgs> steps:   6782    -169.7644693        0.1887816791E-01   66.37%  47.412         0.35412E-04        49.597    %
 lbfgs> steps:   6783    -169.7644574        0.1488606961E-01   66.37%  47.415         0.15373E-04        49.592    %
 lbfgs> steps:   6784    -169.7643129        0.2971147746E-01   66.44%  47.468         0.10458E-03        49.555    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6785    -169.7643248        0.2014341394E-01   66.39%  47.447         0.29365E-04        49.541    %
 lbfgs> steps:   6786    -169.7642794        0.2475529322E-01   66.34%  47.435         0.46941E-04        49.531    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6787    -169.7642743        0.1829877334E-01   66.36%  47.442         0.20034E-04        49.521    %
 lbfgs> steps:   6788    -169.7641785        0.3505811536E-01   66.45%  47.492         0.76075E-04        49.514    %
 lbfgs> steps:   6789    -169.7642277        0.2083094314E-01   66.40%  47.461         0.37063E-04        49.509    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6790    -169.7642124        0.2413570495E-01   66.38%  47.443         0.46329E-04        49.517    %
 lbfgs> steps:   6791    -169.7642205        0.1779845845E-01   66.39%  47.439         0.15523E-04        49.517    %
 lbfgs> steps:   6792    -169.7640912        0.4101113911E-01   66.49%  47.464         0.12410E-03        49.522    %
 lbfgs> steps:   6793    -169.7641676        0.2459355553E-01   66.43%  47.431         0.34587E-04        49.511    %
 lbfgs> steps:   6794    -169.7641571        0.2595878368E-01   66.36%  47.392         0.42177E-04        49.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6795    -169.7641622        0.1765764024E-01   66.37%  47.393         0.23665E-04        49.497    %
 lbfgs> steps:   6796    -169.7640760        0.3624826355E-01   66.46%  47.437         0.90369E-04        49.499    %
 lbfgs> steps:   6797    -169.7641427        0.2162599038E-01   66.40%  47.398         0.38638E-04        49.494    %
 lbfgs> steps:   6798    -169.7641529        0.2248928976E-01   66.36%  47.367         0.40303E-04        49.500    %
 lbfgs> steps:   6799    -169.7641585        0.1918447599E-01   66.36%  47.363         0.15778E-04        49.501    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6800    -169.7640792        0.3472268764E-01   66.39%  47.387         0.13367E-03        49.485    %
 rwg> NEB coordinates were saved to xyz file "neb.6800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6800"
 lbfgs> steps:   6801    -169.7641253        0.3630256328E-01   66.33%  47.352         0.42545E-04        58.104    %
 lbfgs> steps:   6802    -169.7636723        0.8481669118E-01   66.03%  47.238         0.20095E-03        57.828    %
 lbfgs> steps:   6803    -169.7640805        0.4460491443E-01   66.15%  47.270         0.10292E-03        57.894    %
 lbfgs> steps:   6804    -169.7641006        0.3809051532E-01   66.10%  47.241         0.24980E-04        57.792    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6805    -169.7640914        0.3900687827E-01   66.05%  47.206         0.29682E-04        57.642    %
 lbfgs> steps:   6806    -169.7638222        0.5277151373E-01   65.40%  46.977         0.25626E-03        56.436    %
 lbfgs> steps:   6807    -169.7633910        0.7005708786E-01   64.70%  46.814         0.23000E-03        54.936    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6808    -169.7634684        0.4903939928E-01   64.44%  46.721         0.11739E-03        54.175    %
 lbfgs> steps:   6809    -169.7634013        0.6624451533E-01   64.60%  46.587         0.20275E-03        53.380    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6810    -169.7635658        0.5014338875E-01   64.66%  46.522         0.11441E-03        52.985    %
 lbfgs> steps:   6811    -169.7637973        0.4468499171E-01   64.95%  46.508         0.25429E-03        52.482    %
 lbfgs> steps:   6812    -169.7639621        0.4053176231E-01   65.01%  46.510         0.93452E-04        52.280    %
 lbfgs> steps:   6813    -169.7642532        0.4216880501E-01   65.03%  46.555         0.15436E-03        52.048    %
 lbfgs> steps:   6814    -169.7645067        0.4577314873E-01   64.93%  46.585         0.13128E-03        52.036    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6815    -169.7647705        0.3271976468E-01   64.81%  46.583         0.10373E-03        52.219    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      484 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6816    -169.7648917        0.3411908753E-01   64.79%  46.548         0.13095E-03        52.467    %
 lbfgs> steps:   6817    -169.7649362        0.3037238828E-01   64.83%  46.524         0.89871E-04        52.505    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6818    -169.7649097        0.2315921200E-01   64.93%  46.506         0.73242E-04        52.418    %
 lbfgs> steps:   6819    -169.7649072        0.2829521541E-01   65.08%  46.548         0.91553E-04        52.286    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6820    -169.7649737        0.2445148815E-01   65.11%  46.579         0.41783E-04        52.246    %
 lbfgs> steps:   6821    -169.7650565        0.2393599804E-01   65.10%  46.609         0.39680E-04        52.254    %
 lbfgs> steps:   6822    -169.7652242        0.2744516210E-01   65.16%  46.726         0.10259E-03        52.275    %
 lbfgs> steps:   6823    -169.7653350        0.3686112097E-01   65.27%  46.847         0.95515E-04        52.229    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6824    -169.7654001        0.2686289967E-01   65.30%  46.847         0.27885E-04        52.190    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6825    -169.7654329        0.6264847608E-01   65.67%  47.106         0.26844E-03        52.045    %
 lbfgs> steps:   6826    -169.7655882        0.3087484262E-01   65.55%  46.980         0.81459E-04        52.028    %
 lbfgs> steps:   6827    -169.7656011        0.2634018934E-01   65.51%  46.933         0.36124E-04        51.989    %
 lbfgs> steps:   6828    -169.7656653        0.2144181311E-01   65.55%  46.966         0.46096E-04        51.961    %
 lbfgs> steps:   6829    -169.7647077        0.1607582960       67.25%  48.332         0.12343E-02        52.144    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6830    -169.7660136        0.4298200852E-01   65.77%  47.192         0.88429E-03        51.751    %
 lbfgs> steps:   6831    -169.7656988        0.4616178724E-01   65.50%  46.916         0.24069E-03        51.808    %
 lbfgs> steps:   6832    -169.7658942        0.1931319347E-01   65.56%  46.967         0.65349E-04        51.780    %
 lbfgs> steps:   6833    -169.7660553        0.6950114775E-01   65.93%  47.355         0.37340E-03        51.705    %
 lbfgs> steps:   6834    -169.7660916        0.2669729736E-01   65.69%  47.089         0.23037E-03        51.728    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6835    -169.7660629        0.3162671743E-01   65.66%  47.055         0.40632E-04        51.732    %
 lbfgs> steps:   6836    -169.7660901        0.2288381333E-01   65.65%  47.047         0.10059E-04        51.731    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6837    -169.7661164        0.5832818527E-01   65.76%  47.162         0.13862E-03        51.721    %
 lbfgs> steps:   6838    -169.7661959        0.2742048093E-01   65.68%  47.076         0.79494E-04        51.721    %
 lbfgs> steps:   6839    -169.7661845        0.2414934538E-01   65.62%  47.034         0.54537E-04        51.721    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6840    -169.7662334        0.2000866290E-01   65.61%  47.039         0.38818E-04        51.710    %
 lbfgs> steps:   6841    -169.7665243        0.4794505233E-01   65.57%  47.243         0.37869E-03        51.594    %
 lbfgs> steps:   6842    -169.7665655        0.2955335513E-01   65.52%  47.171         0.67916E-04        51.599    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6843    -169.7665463        0.2662746011E-01   65.51%  47.104         0.70773E-04        51.615    %
 lbfgs> steps:   6844    -169.7666073        0.2267514560E-01   65.51%  47.115         0.32475E-04        51.607    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6845    -169.7669722        0.5064901310E-01   65.54%  47.302         0.33826E-03        51.517    %
 lbfgs> steps:   6846    -169.7669710        0.3444634631E-01   65.44%  47.179         0.14175E-03        51.521    %
 lbfgs> steps:   6847    -169.7664746        0.4556649662E-01   65.32%  46.936         0.36436E-03        51.585    %
 lbfgs> steps:   6848    -169.7666457        0.2485644969E-01   65.36%  46.951         0.52531E-04        51.596    %
 lbfgs> steps:   6849    -169.7669029        0.5268351663E-01   65.51%  47.137         0.28002E-03        51.599    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6850    -169.7668162        0.2331878734E-01   65.42%  46.999         0.18490E-03        51.612    %
 lbfgs> steps:   6851    -169.7668254        0.2964621517E-01   65.44%  47.009         0.23988E-04        51.626    %
 lbfgs> steps:   6852    -169.7668910        0.1873889838E-01   65.45%  47.023         0.29125E-04        51.624    %
 lbfgs> steps:   6853    -169.7670946        0.5717476749E-01   65.60%  47.229         0.27931E-03        51.627    %
 lbfgs> steps:   6854    -169.7670402        0.2254616138E-01   65.50%  47.081         0.19092E-03        51.641    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6855    -169.7670102        0.2219427707E-01   65.50%  47.055         0.37488E-04        51.656    %
 lbfgs> steps:   6856    -169.7670682        0.1957520159E-01   65.51%  47.072         0.33324E-04        51.664    %
 lbfgs> steps:   6857    -169.7680897        0.6102400581E-01   66.12%  47.702         0.81868E-03        51.970    %
 lbfgs> steps:   6858    -169.7675300        0.2913190517E-01   65.68%  47.211         0.54805E-03        51.788    %
 lbfgs> steps:   6859    -169.7673153        0.4903427166E-01   65.62%  47.149         0.87722E-04        51.767    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6860    -169.7675332        0.1847993777E-01   65.66%  47.182         0.59231E-04        51.778    %
 lbfgs> steps:   6861    -169.7678477        0.4660579077E-01   65.85%  47.398         0.26493E-03        51.868    %
 lbfgs> steps:   6862    -169.7677060        0.1929745636E-01   65.74%  47.255         0.16821E-03        51.805    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6863    -169.7677071        0.2834725552E-01   65.76%  47.265         0.26763E-04        51.807    %
 lbfgs> steps:   6864    -169.7677352        0.1964145207E-01   65.77%  47.267         0.88153E-05        51.807    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6865    -169.7678458        0.4370271063E-01   65.87%  47.361         0.11530E-03        51.839    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6866    -169.7678176        0.2017566407E-01   65.82%  47.304         0.73396E-04        51.812    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6867    -169.7677967        0.2242035781E-01   65.83%  47.307         0.31674E-04        51.811    %
 lbfgs> steps:   6868    -169.7678355        0.1546034254E-01   65.84%  47.321         0.18630E-04        51.814    %
 lbfgs> steps:   6869    -169.7679061        0.7973030086E-01   66.15%  47.599         0.30863E-03        51.907    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6870    -169.7679745        0.2757799568E-01   65.94%  47.406         0.20909E-03        51.832    %
 lbfgs> steps:   6871    -169.7678602        0.1982101197E-01   65.87%  47.346         0.64741E-04        51.799    %
 lbfgs> steps:   6872    -169.7679358        0.1498450546E-01   65.90%  47.379         0.38585E-04        51.813    %
 lbfgs> steps:   6873    -169.7680719        0.2728705882E-01   66.00%  47.460         0.85654E-04        51.844    %
 lbfgs> steps:   6874    -169.7680437        0.1942602344E-01   65.97%  47.437         0.22126E-04        51.835    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6875    -169.7680363        0.1935784396E-01   65.97%  47.438         0.26206E-04        51.837    %
 lbfgs> steps:   6876    -169.7680912        0.1627682968E-01   66.00%  47.464         0.32385E-04        51.845    %
 lbfgs> steps:   6877    -169.7687385        0.1239345123       67.48%  48.842         0.13225E-02        52.457    %
 lbfgs> steps:   6878    -169.7685404        0.3170150783E-01   66.24%  47.720         0.10081E-02        51.915    %
 lbfgs> steps:   6879    -169.7677878        0.5140332345E-01   65.88%  47.387         0.35574E-03        51.796    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6880    -169.7679774        0.2453816076E-01   65.91%  47.407         0.34228E-04        51.808    %
 lbfgs> steps:   6881    -169.7683842        0.4312945994E-01   66.18%  47.652         0.26804E-03        51.897    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6882    -169.7681335        0.1630397631E-01   65.99%  47.471         0.18392E-03        51.829    %
 lbfgs> steps:   6883    -169.7682731        0.2527469676E-01   66.08%  47.555         0.84076E-04        51.866    %
 lbfgs> steps:   6884    -169.7683116        0.1357313758E-01   66.09%  47.564         0.16056E-04        51.870    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6885    -169.7684523        0.6765981757E-01   66.35%  47.790         0.24192E-03        51.968    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.5684341886E-13    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6886    -169.7684204        0.2275231319E-01   66.16%  47.623         0.17771E-03        51.899    %
 lbfgs> steps:   6887    -169.7683344        0.2130452527E-01   66.12%  47.579         0.48326E-04        51.884    %
 lbfgs> steps:   6888    -169.7683928        0.1285316220E-01   66.15%  47.604         0.28406E-04        51.894    %
 lbfgs> steps:   6889    -169.7686038        0.5621177364E-01   66.39%  47.813         0.22050E-03        51.990    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6890    -169.7684957        0.2331836580E-01   66.21%  47.660         0.15751E-03        51.921    %
 lbfgs> steps:   6891    -169.7683719        0.1836833878E-01   66.14%  47.597         0.65965E-04        51.894    %
 lbfgs> steps:   6892    -169.7684392        0.1316111873E-01   66.18%  47.627         0.34428E-04        51.908    %
 lbfgs> steps:   6893    -169.7685939        0.2504771200E-01   66.28%  47.714         0.90107E-04        51.952    %
 lbfgs> steps:   6894    -169.7685595        0.1820205314E-01   66.26%  47.692         0.21432E-04        51.944    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6895    -169.7685443        0.1998619288E-01   66.26%  47.691         0.41266E-04        51.954    %
 lbfgs> steps:   6896    -169.7685805        0.1523276570E-01   66.28%  47.706         0.19105E-04        51.963    %
 lbfgs> steps:   6897    -169.7687541        0.3312082415E-01   66.41%  47.812         0.13125E-03        52.031    %
 lbfgs> steps:   6898    -169.7686722        0.2028803234E-01   66.34%  47.753         0.55379E-04        51.999    %
 lbfgs> steps:   6899    -169.7686298        0.1681824001E-01   66.31%  47.729         0.29944E-04        51.994    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6900    -169.7686503        0.1512352982E-01   66.32%  47.736         0.32696E-04        52.004    %
 rwg> NEB coordinates were saved to xyz file "neb.6900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.6900"
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6901    -169.7689501        0.6907144860E-01   66.69%  48.137         0.83326E-03        61.705    %
 lbfgs> steps:   6902    -169.7687156        0.5532119231E-01   66.42%  47.852         0.60787E-03        60.509    %
 lbfgs> steps:   6903    -169.7686626        0.4730611746E-01   66.37%  47.813         0.82289E-04        60.273    %
 lbfgs> steps:   6904    -169.7678888        0.6444917323E-01   66.03%  47.658         0.57284E-03        58.459    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6905    -169.7669095        0.7197176128E-01   65.75%  47.599         0.10906E-02        55.801    %
 lbfgs> steps:   6906    -169.7669338        0.6861710772E-01   65.70%  47.562         0.78545E-04        55.449    %
 lbfgs> steps:   6907    -169.7667579        0.6754805006E-01   65.46%  47.182         0.55073E-03        53.505    %
 lbfgs> steps:   6908    -169.7665602        0.8120903017E-01   65.74%  46.942         0.40945E-03        52.712    %
 lbfgs> steps:   6909    -169.7669096        0.4374528268E-01   65.83%  46.853         0.12206E-03        52.508    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6910    -169.7670549        0.3906563399E-01   65.75%  46.803         0.84649E-04        52.221    %
 lbfgs> steps:   6911    -169.7671019        0.3678871297E-01   65.77%  46.754         0.74889E-04        51.974    %
 lbfgs> steps:   6912    -169.7671712        0.3622227627E-01   65.79%  46.693         0.15067E-03        51.512    %
 lbfgs> steps:   6913    -169.7672046        0.4186461094E-01   65.73%  46.665         0.12474E-03        51.258    %
 lbfgs> steps:   6914    -169.7673183        0.3018155900E-01   65.69%  46.655         0.32428E-04        51.234    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6915    -169.7673800        0.3943646288E-01   65.56%  46.677         0.10485E-03        51.288    %
 lbfgs> steps:   6916    -169.7674732        0.2815605788E-01   65.54%  46.662         0.41733E-04        51.237    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1421085472E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6917    -169.7675375        0.3045983721E-01   65.50%  46.654         0.73615E-04        51.186    %
 lbfgs> steps:   6918    -169.7675847        0.2710224558E-01   65.44%  46.662         0.49362E-04        51.192    %
 lbfgs> steps:   6919    -169.7676447        0.3292879429E-01   65.33%  46.726         0.14507E-03        51.230    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      484 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6920    -169.7677160        0.2428172996E-01   65.34%  46.722         0.27460E-04        51.241    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.4263256415E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6921    -169.7677727        0.2673421087E-01   65.38%  46.727         0.47315E-04        51.266    %
 lbfgs> steps:   6922    -169.7678143        0.2391353480E-01   65.42%  46.729         0.53552E-04        51.295    %
 lbfgs> steps:   6923    -169.7678712        0.2708003337E-01   65.48%  46.776         0.77173E-04        51.337    %
 lbfgs> steps:   6924    -169.7679174        0.2006463123E-01   65.50%  46.787         0.22455E-04        51.342    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6925    -169.7679502        0.2071308807E-01   65.53%  46.812         0.26511E-04        51.357    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6926    -169.7679939        0.2111407288E-01   65.59%  46.863         0.48520E-04        51.388    %
 lbfgs> steps:   6927    -169.7680612        0.2852368572E-01   65.72%  46.988         0.84773E-04        51.460    %
 lbfgs> steps:   6928    -169.7681303        0.2267244366E-01   65.76%  47.024         0.31722E-04        51.477    %
 lbfgs> steps:   6929    -169.7681913        0.2428155805E-01   65.84%  47.096         0.50348E-04        51.511    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6930    -169.7682505        0.2280289947E-01   65.91%  47.161         0.47675E-04        51.543    %
 lbfgs> steps:   6931    -169.7683832        0.2634045746E-01   66.11%  47.370         0.13421E-03        51.634    %
 lbfgs> steps:   6932    -169.7684864        0.2818991519E-01   66.22%  47.480         0.76498E-04        51.682    %
 lbfgs> steps:   6933    -169.7685079        0.2440078096E-01   66.18%  47.403         0.47930E-04        51.661    %
 lbfgs> steps:   6934    -169.7685584        0.3103548817E-01   66.20%  47.404         0.58237E-04        51.673    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6935    -169.7685547        0.2358210331E-01   66.14%  47.337         0.43947E-04        51.644    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6936    -169.7685568        0.3001494271E-01   66.13%  47.326         0.38687E-04        51.641    %
 lbfgs> steps:   6937    -169.7685811        0.1936272036E-01   66.12%  47.317         0.97532E-05        51.637    %
 lbfgs> steps:   6938    -169.7685678        0.3835758537E-01   66.19%  47.375         0.50746E-04        51.673    %
 lbfgs> steps:   6939    -169.7686093        0.1980435058E-01   66.14%  47.332         0.33830E-04        51.648    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6940    -169.7686042        0.2322070834E-01   66.13%  47.328         0.21294E-04        51.648    %
 lbfgs> steps:   6941    -169.7686194        0.1533851523E-01   66.14%  47.333         0.86846E-05        51.652    %
 lbfgs> steps:   6942    -169.7686057        0.3473363564E-01   66.20%  47.389         0.49683E-04        51.694    %
 lbfgs> steps:   6943    -169.7686370        0.1869316944E-01   66.16%  47.358         0.25542E-04        51.673    %
 lbfgs> steps:   6944    -169.7686260        0.1972084337E-01   66.15%  47.350         0.24881E-04        51.668    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2557953849E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6945    -169.7686350        0.1531606338E-01   66.15%  47.358         0.12099E-04        51.674    %
 lbfgs> steps:   6946    -169.7685838        0.4162777191E-01   66.25%  47.486         0.13288E-03        51.750    %
 lbfgs> steps:   6947    -169.7686441        0.2252874185E-01   66.19%  47.425         0.43683E-04        51.713    %
 lbfgs> steps:   6948    -169.7686154        0.2226542558E-01   66.15%  47.406         0.36486E-04        51.693    %
 lbfgs> steps:   6949    -169.7686347        0.1354840889E-01   66.17%  47.423         0.18019E-04        51.704    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6950    -169.7686230        0.3188159046E-01   66.24%  47.503         0.71407E-04        51.748    %
 lbfgs> steps:   6951    -169.7686410        0.2055372455E-01   66.20%  47.462         0.27230E-04        51.725    %
 lbfgs> steps:   6952    -169.7686245        0.1787271328E-01   66.18%  47.438         0.26864E-04        51.712    %
 lbfgs> steps:   6953    -169.7686316        0.1436358902E-01   66.19%  47.451         0.20033E-04        51.720    %
 lbfgs> steps:   6954    -169.7685140        0.4484453311E-01   66.36%  47.672         0.27750E-03        51.806    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6955    -169.7686130        0.2609887713E-01   66.29%  47.550         0.99698E-04        51.766    %
 lbfgs> steps:   6956    -169.7685818        0.3043999890E-01   66.19%  47.419         0.14003E-03        51.709    %
 lbfgs> steps:   6957    -169.7686158        0.1784037635E-01   66.21%  47.446         0.45221E-04        51.724    %
 lbfgs> steps:   6958    -169.7682040        0.7304832358E-01   66.38%  47.747         0.32536E-03        51.814    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6959    -169.7686158        0.2280820221E-01   66.25%  47.484         0.26889E-03        51.745    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6960    -169.7685850        0.2643466393E-01   66.21%  47.438         0.62567E-04        51.724    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6961    -169.7686120        0.1327125226E-01   66.22%  47.455         0.29469E-04        51.732    %
 lbfgs> steps:   6962    -169.7685539        0.3829374156E-01   66.32%  47.571         0.13441E-03        51.784    %
 lbfgs> steps:   6963    -169.7686135        0.1770406429E-01   66.26%  47.496         0.84566E-04        51.755    %
 lbfgs> steps:   6964    -169.7686033        0.1743345982E-01   66.26%  47.489         0.19319E-04        51.752    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6965    -169.7686056        0.1436938016E-01   66.27%  47.502         0.17476E-04        51.760    %
 lbfgs> steps:   6966    -169.7685925        0.2177243152E-01   66.35%  47.586         0.10085E-03        51.806    %
 lbfgs> steps:   6967    -169.7685747        0.1742561757E-01   66.36%  47.591         0.30545E-04        51.809    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6968    -169.7684541        0.2061389072E-01   66.42%  47.675         0.14924E-03        51.828    %
 lbfgs> steps:   6969    -169.7683863        0.2325907897E-01   66.47%  47.736         0.89177E-04        51.841    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6970    -169.7684508        0.2008770780E-01   66.45%  47.689         0.57640E-04        51.836    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6971    -169.7684857        0.2383132092E-01   66.45%  47.656         0.47938E-04        51.844    %
 lbfgs> steps:   6972    -169.7685212        0.1852450315E-01   66.44%  47.629         0.43639E-04        51.844    %
 lbfgs> steps:   6973    -169.7685164        0.2553940989E-01   66.46%  47.644         0.37253E-04        51.860    %
tangent vector problem for image        2 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6974    -169.7685277        0.1567039939E-01   66.46%  47.639         0.12682E-04        51.854    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6975    -169.7684968        0.2262917087E-01   66.47%  47.658         0.37658E-04        51.857    %
 lbfgs> steps:   6976    -169.7685176        0.1436275951E-01   66.47%  47.650         0.22677E-04        51.859    %
 lbfgs> steps:   6977    -169.7685155        0.1905018678E-01   66.49%  47.664         0.24144E-04        51.873    %
 lbfgs> steps:   6978    -169.7685105        0.1442954811E-01   66.49%  47.668         0.11410E-04        51.876    %
 lbfgs> steps:   6979    -169.7684377        0.2294177425E-01   66.54%  47.716         0.68957E-04        51.906    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6980    -169.7684606        0.1391176958E-01   66.52%  47.697         0.20379E-04        51.896    %
 lbfgs> steps:   6981    -169.7684645        0.1550344893E-01   66.52%  47.695         0.18236E-04        51.895    %
 lbfgs> steps:   6982    -169.7684525        0.1244768303E-01   66.53%  47.704         0.13449E-04        51.900    %
 lbfgs> steps:   6983    -169.7682634        0.2646255157E-01   66.65%  47.830         0.14942E-03        51.974    %
 lbfgs> steps:   6984    -169.7683306        0.1952568915E-01   66.60%  47.774         0.49859E-04        51.937    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6985    -169.7683239        0.2325847600E-01   66.55%  47.727         0.40321E-04        51.904    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   6986    -169.7683178        0.1394861468E-01   66.56%  47.741         0.20785E-04        51.914    %
 lbfgs> steps:   6987    -169.7680080        0.4647777434E-01   66.70%  47.893         0.15201E-03        52.011    %
 lbfgs> steps:   6988    -169.7682569        0.1947674402E-01   66.59%  47.769         0.10773E-03        51.936    %
 lbfgs> steps:   6989    -169.7682603        0.2709301623E-01   66.54%  47.721         0.48142E-04        51.906    %
tangent vector problem for image        8 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6990    -169.7682701        0.1771854749E-01   66.54%  47.726         0.13890E-04        51.908    %
 lbfgs> steps:   6991    -169.7680780        0.4231817257E-01   66.62%  47.808         0.91743E-04        51.961    %
 lbfgs> steps:   6992    -169.7682380        0.1809001209E-01   66.55%  47.733         0.69944E-04        51.912    %
 lbfgs> steps:   6993    -169.7682272        0.2659303855E-01   66.52%  47.718         0.24802E-04        51.904    %
 lbfgs> steps:   6994    -169.7682378        0.1446109730E-01   66.53%  47.719         0.11734E-04        51.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   6995    -169.7681471        0.3413390962E-01   66.57%  47.762         0.49472E-04        51.931    %
 lbfgs> steps:   6996    -169.7682185        0.1543906528E-01   66.54%  47.730         0.33305E-04        51.910    %
 lbfgs> steps:   6997    -169.7682187        0.2216037991E-01   66.52%  47.721         0.21601E-04        51.905    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.2273736754E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   6998    -169.7682196        0.1254476030E-01   66.53%  47.724         0.10628E-04        51.907    %
 lbfgs> steps:   6999    -169.7681854        0.2439955817E-01   66.55%  47.747         0.27179E-04        51.922    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7000    -169.7682080        0.1213330926E-01   66.53%  47.731         0.18108E-04        51.911    %
 rwg> NEB coordinates were saved to xyz file "neb.7000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7000"
 lbfgs> steps:   7001    -169.7682106        0.3059248702E-01   66.53%  47.729         0.12443E-04        57.638    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7002    -169.7682072        0.3035216516E-01   66.52%  47.731         0.25496E-05        57.619    %
 lbfgs> steps:   7003    -169.7680968        0.3677678982E-01   66.39%  47.787         0.67716E-04        57.146    %
 lbfgs> steps:   7004    -169.7677161        0.3655878874E-01   66.16%  47.949         0.18979E-03        55.780    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7005    -169.7676499        0.3206931272E-01   66.14%  47.979         0.37950E-04        55.516    %
 lbfgs> steps:   7006    -169.7675429        0.2917047047E-01   66.14%  48.026         0.53470E-04        55.170    %
 lbfgs> steps:   7007    -169.7667783        0.4283524138E-01   66.36%  48.345         0.32766E-03        54.132    %
 lbfgs> steps:   7008    -169.7666107        0.4746420887E-01   66.49%  48.276         0.12036E-03        53.640    %
 lbfgs> steps:   7009    -169.7667293        0.4875084279E-01   66.26%  48.068         0.93541E-04        53.459    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7010    -169.7665376        0.6118852284E-01   65.33%  47.410         0.36346E-03        52.994    %
 lbfgs> steps:   7011    -169.7663037        0.5962327119E-01   65.15%  47.221         0.19738E-03        52.286    %
 lbfgs> steps:   7012    -169.7665766        0.3401295059E-01   65.30%  47.254         0.52706E-04        52.193    %
 lbfgs> steps:   7013    -169.7666556        0.4461830459E-01   65.94%  47.496         0.19695E-03        52.192    %
 lbfgs> steps:   7014    -169.7666770        0.2465605171E-01   65.64%  47.253         0.14078E-03        51.752    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7015    -169.7665463        0.3739121515E-01   65.61%  47.089         0.15214E-03        51.281    %
 lbfgs> steps:   7016    -169.7664055        0.4257507334E-01   65.59%  46.898         0.19322E-03        50.746    %
 lbfgs> steps:   7017    -169.7662574        0.5026922474E-01   65.55%  46.646         0.28245E-03        50.207    %
 lbfgs> steps:   7018    -169.7663849        0.3068653108E-01   65.50%  46.561         0.13063E-03        50.038    %
 lbfgs> steps:   7019    -169.7664582        0.3943463142E-01   65.43%  46.598         0.11932E-03        50.121    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7020    -169.7665442        0.3475699157E-01   65.17%  46.589         0.12171E-03        50.065    %
 lbfgs> steps:   7021    -169.7666096        0.3854610972E-01   64.74%  46.705         0.21163E-03        50.174    %
 lbfgs> steps:   7022    -169.7667508        0.3268106707E-01   64.78%  46.661         0.45547E-04        50.166    %
 lbfgs> steps:   7023    -169.7668828        0.3052888105E-01   64.91%  46.577         0.84350E-04        50.146    %
 lbfgs> steps:   7024    -169.7669472        0.3669362249E-01   64.92%  46.510         0.10222E-03        50.080    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7025    -169.7670311        0.2300436386E-01   64.87%  46.487         0.47683E-04        50.038    %
 lbfgs> steps:   7026    -169.7670631        0.2489244942E-01   64.83%  46.491         0.33662E-04        50.052    %
 lbfgs> steps:   7027    -169.7671137        0.2412184984E-01   64.75%  46.495         0.59171E-04        50.057    %
 lbfgs> steps:   7028    -169.7671651        0.3444162128E-01   64.52%  46.565         0.17688E-03        50.102    %
 lbfgs> steps:   7029    -169.7672439        0.3470547761E-01   64.47%  46.590         0.82422E-04        50.100    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7030    -169.7673091        0.2646677354E-01   64.51%  46.565         0.34975E-04        50.079    %
 lbfgs> steps:   7031    -169.7673702        0.3014340133E-01   64.57%  46.561         0.91608E-04        50.029    %
 lbfgs> steps:   7032    -169.7674199        0.2416008608E-01   64.56%  46.554         0.34410E-04        50.010    %
 lbfgs> steps:   7033    -169.7674641        0.2815935761E-01   64.52%  46.560         0.62881E-04        49.985    %
 lbfgs> steps:   7034    -169.7675156        0.2709391415E-01   64.49%  46.558         0.78632E-04        49.933    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7035    -169.7675902        0.3521255688E-01   64.37%  46.585         0.22499E-03        49.763    %
 lbfgs> steps:   7036    -169.7677056        0.2922490964E-01   64.33%  46.593         0.89639E-04        49.676    %
 lbfgs> steps:   7037    -169.7678169        0.3360615553E-01   64.36%  46.586         0.62936E-04        49.630    %
 lbfgs> steps:   7038    -169.7679590        0.3725434573E-01   64.41%  46.563         0.11190E-03        49.541    %
 lbfgs> steps:   7039    -169.7679280        0.4959394382E-01   64.44%  46.525         0.19790E-03        49.446    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7040    -169.7680913        0.2989778081E-01   64.47%  46.482         0.62904E-04        49.514    %
 lbfgs> steps:   7041    -169.7680989        0.2414696159E-01   64.51%  46.453         0.82198E-04        49.626    %
 lbfgs> steps:   7042    -169.7680992        0.1947970933E-01   64.53%  46.457         0.28752E-04        49.655    %
 lbfgs> steps:   7043    -169.7681151        0.1770177595E-01   64.54%  46.469         0.18692E-04        49.651    %
 lbfgs> steps:   7044    -169.7681244        0.1695292977E-01   64.56%  46.485         0.12837E-04        49.658    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7045    -169.7681367        0.1759931700E-01   64.61%  46.521         0.24562E-04        49.677    %
 lbfgs> steps:   7046    -169.7681571        0.2412179854E-01   64.74%  46.628         0.65400E-04        49.714    %
 lbfgs> steps:   7047    -169.7681845        0.2341992462E-01   64.81%  46.689         0.41669E-04        49.726    %
 lbfgs> steps:   7048    -169.7682205        0.2645479490E-01   64.95%  46.800         0.72790E-04        49.741    %
 lbfgs> steps:   7049    -169.7682762        0.2865038088E-01   65.14%  46.952         0.10352E-03        49.754    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7050    -169.7683151        0.2474737218E-01   65.20%  46.995         0.57243E-04        49.727    %
 lbfgs> steps:   7051    -169.7683362        0.2268800236E-01   65.23%  47.018         0.38244E-04        49.702    %
 lbfgs> steps:   7052    -169.7683447        0.3641155221E-01   65.46%  47.229         0.20086E-03        49.615    %
 lbfgs> steps:   7053    -169.7683909        0.2705110977E-01   65.32%  47.107         0.61793E-04        49.552    %
 lbfgs> steps:   7054    -169.7683881        0.2700377027E-01   65.18%  46.990         0.65509E-04        49.491    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7055    -169.7684133        0.2011242063E-01   65.16%  46.966         0.17475E-04        49.481    %
 lbfgs> steps:   7056    -169.7683354        0.5645351290E-01   65.34%  47.114         0.16001E-03        49.442    %
 lbfgs> steps:   7057    -169.7684805        0.2686975348E-01   65.21%  47.003         0.76890E-04        49.428    %
 lbfgs> steps:   7058    -169.7684981        0.2073086092E-01   65.15%  46.943         0.37517E-04        49.401    %
 lbfgs> steps:   7059    -169.7685303        0.1611527457E-01   65.16%  46.955         0.32328E-04        49.387    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7060    -169.7686079        0.3777092759E-01   65.32%  47.105         0.21688E-03        49.326    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7061    -169.7686786        0.2738287915E-01   65.26%  47.048         0.37041E-04        49.304    %
 lbfgs> steps:   7062    -169.7687100        0.3444012150E-01   65.15%  46.948         0.10817E-03        49.233    %
 lbfgs> steps:   7063    -169.7687248        0.2679490967E-01   65.12%  46.901         0.59388E-04        49.257    %
 lbfgs> steps:   7064    -169.7687527        0.3151396589E-01   65.16%  46.910         0.41446E-04        49.269    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7065    -169.7687786        0.2118184678E-01   65.13%  46.884         0.21010E-04        49.264    %
 lbfgs> steps:   7066    -169.7687495        0.2921279264E-01   65.15%  46.898         0.59501E-04        49.298    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7067    -169.7687745        0.1738876168E-01   65.14%  46.886         0.19960E-04        49.297    %
 lbfgs> steps:   7068    -169.7687808        0.2165506972E-01   65.16%  46.906         0.17811E-04        49.310    %
 lbfgs> steps:   7069    -169.7687881        0.1639533683E-01   65.17%  46.913         0.13287E-04        49.319    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7070    -169.7687824        0.2488515687E-01   65.24%  46.971         0.40711E-04        49.360    %
 lbfgs> steps:   7071    -169.7688028        0.1918801479E-01   65.26%  46.983         0.14653E-04        49.370    %
 lbfgs> steps:   7072    -169.7687929        0.2750206986E-01   65.33%  47.046         0.57243E-04        49.419    %
 lbfgs> steps:   7073    -169.7688187        0.1634919308E-01   65.34%  47.050         0.12430E-04        49.420    %
 lbfgs> steps:   7074    -169.7688078        0.2287214696E-01   65.38%  47.088         0.25938E-04        49.444    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7075    -169.7688226        0.1545702578E-01   65.38%  47.090         0.98140E-05        49.447    %
 lbfgs> steps:   7076    -169.7688258        0.2134107925E-01   65.43%  47.127         0.29140E-04        49.475    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7077    -169.7688341        0.1647668879E-01   65.45%  47.142         0.12566E-04        49.484    %
 lbfgs> steps:   7078    -169.7688212        0.2410489048E-01   65.54%  47.227         0.57435E-04        49.535    %
 lbfgs> steps:   7079    -169.7688372        0.1754422640E-01   65.55%  47.233         0.13990E-04        49.541    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7080    -169.7688313        0.2480781098E-01   65.60%  47.276         0.44767E-04        49.573    %
 lbfgs> steps:   7081    -169.7688447        0.1713528912E-01   65.61%  47.287         0.11888E-04        49.579    %
tangent vector problem for image      490 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7082    -169.7687912        0.3192679241E-01   65.72%  47.395         0.80769E-04        49.646    %
 lbfgs> steps:   7083    -169.7688422        0.1848814591E-01   65.67%  47.347         0.28261E-04        49.620    %
 lbfgs> steps:   7084    -169.7688403        0.2757894905E-01   65.62%  47.293         0.41458E-04        49.591    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7085    -169.7688544        0.2159411038E-01   65.62%  47.289         0.64278E-05        49.587    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7086    -169.7687545        0.4148989901E-01   65.65%  47.325         0.49662E-04        49.607    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.1705302566E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7087    -169.7688542        0.2068452206E-01   65.57%  47.252         0.47448E-04        49.564    %
 lbfgs> steps:   7088    -169.7688433        0.2846565226E-01   65.48%  47.174         0.67477E-04        49.510    %
 lbfgs> steps:   7089    -169.7688574        0.1987242582E-01   65.48%  47.173         0.11642E-04        49.509    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7090    -169.7687726        0.3769726438E-01   65.52%  47.224         0.56045E-04        49.536    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2557953849E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7091    -169.7688499        0.1786164668E-01   65.46%  47.168         0.45279E-04        49.502    %
 lbfgs> steps:   7092    -169.7688522        0.2312107619E-01   65.45%  47.157         0.24596E-04        49.493    %
 lbfgs> steps:   7093    -169.7688574        0.1331140967E-01   65.45%  47.159         0.10741E-04        49.493    %
 lbfgs> steps:   7094    -169.7688344        0.2527463652E-01   65.49%  47.191         0.30155E-04        49.512    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7095    -169.7688578        0.1317956128E-01   65.47%  47.172         0.20332E-04        49.499    %
 lbfgs> steps:   7096    -169.7688667        0.1462475755E-01   65.47%  47.174         0.12170E-04        49.498    %
 lbfgs> steps:   7097    -169.7688707        0.1332456418E-01   65.48%  47.183         0.47463E-05        49.502    %
 lbfgs> steps:   7098    -169.7685324        0.7560432877E-01   66.11%  47.898         0.34899E-03        49.706    %
 lbfgs> steps:   7099    -169.7689724        0.2249011696E-01   65.71%  47.387         0.23284E-03        49.567    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7100    -169.7689430        0.3205102460E-01   65.65%  47.320         0.50211E-04        49.536    %
 rwg> NEB coordinates were saved to xyz file "neb.7100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7100"
 lbfgs> steps:   7101    -169.7689677        0.3127839318E-01   65.62%  47.293         0.20410E-04        55.852    %
 lbfgs> steps:   7102    -169.7688345        0.5058596743E-01   65.60%  47.313         0.48035E-04        55.741    %
 lbfgs> steps:   7103    -169.7688646        0.3880859092E-01   65.43%  47.181         0.66493E-04        55.580    %
 lbfgs> steps:   7104    -169.7687153        0.4352831112E-01   65.12%  46.985         0.10070E-03        55.198    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7105    -169.7687109        0.3173636833E-01   64.99%  46.907         0.38286E-04        55.002    %
 lbfgs> steps:   7106    -169.7686288        0.3861314631E-01   64.88%  46.888         0.52483E-04        54.619    %
 lbfgs> steps:   7107    -169.7685112        0.3816117689E-01   64.62%  46.785         0.71403E-04        54.050    %
 lbfgs> steps:   7108    -169.7676541        0.6667581442E-01   64.09%  46.424         0.38248E-03        52.071    %
 lbfgs> steps:   7109    -169.7679099        0.3164792733E-01   64.04%  46.343         0.61470E-04        51.884    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7110    -169.7679963        0.2770060923E-01   64.05%  46.360         0.45747E-04        51.906    %
 lbfgs> steps:   7111    -169.7680239        0.2326557277E-01   64.06%  46.371         0.20457E-04        51.864    %
 lbfgs> steps:   7112    -169.7680670        0.4797187850E-01   64.19%  46.588         0.16679E-03        51.986    %
 lbfgs> steps:   7113    -169.7680990        0.2599023756E-01   64.15%  46.473         0.82255E-04        51.638    %
 lbfgs> steps:   7114    -169.7680572        0.2894460946E-01   64.16%  46.439         0.51779E-04        51.441    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.5684341886E-13    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7115    -169.7680610        0.2443063681E-01   64.17%  46.439         0.31694E-04        51.339    %
 lbfgs> steps:   7116    -169.7679739        0.3968284549E-01   64.39%  46.543         0.19754E-03        50.969    %
 lbfgs> steps:   7117    -169.7679999        0.2254094647E-01   64.41%  46.447         0.67327E-04        50.736    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7118    -169.7679780        0.2569692097E-01   64.42%  46.394         0.49901E-04        50.652    %
 lbfgs> steps:   7119    -169.7679817        0.2128516361E-01   64.44%  46.386         0.28158E-04        50.597    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7120    -169.7679288        0.3545965174E-01   64.61%  46.418         0.14522E-03        50.389    %
 lbfgs> steps:   7121    -169.7679506        0.2324523764E-01   64.56%  46.381         0.23833E-04        50.361    %
 lbfgs> steps:   7122    -169.7679256        0.2581134407E-01   64.51%  46.356         0.37304E-04        50.340    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7123    -169.7679280        0.2196405616E-01   64.54%  46.359         0.37524E-04        50.292    %
 lbfgs> steps:   7124    -169.7677510        0.4751664519E-01   64.84%  46.508         0.37224E-03        50.024    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7125    -169.7678744        0.2499033065E-01   64.65%  46.402         0.11843E-03        50.084    %
 lbfgs> steps:   7126    -169.7678883        0.2651296207E-01   64.53%  46.337         0.89968E-04        50.155    %
 lbfgs> steps:   7127    -169.7679059        0.1981057391E-01   64.52%  46.332         0.21069E-04        50.157    %
 lbfgs> steps:   7128    -169.7678771        0.3463918319E-01   64.55%  46.367         0.12723E-03        50.139    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.3126388037E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7129    -169.7678917        0.2710300907E-01   64.44%  46.332         0.49693E-04        50.162    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7130    -169.7678501        0.3109435873E-01   64.28%  46.293         0.81577E-04        50.211    %
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7131    -169.7678834        0.2056426236E-01   64.29%  46.287         0.21855E-04        50.207    %
 lbfgs> steps:   7132    -169.7677964        0.5053468284E-01   64.43%  46.340         0.19078E-03        50.197    %
 lbfgs> steps:   7133    -169.7678896        0.2598498397E-01   64.31%  46.296         0.66839E-04        50.215    %
 lbfgs> steps:   7134    -169.7678810        0.2183594326E-01   64.25%  46.269         0.36391E-04        50.231    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7135    -169.7678936        0.1923212048E-01   64.27%  46.272         0.47786E-04        50.230    %
 lbfgs> steps:   7136    -169.7679363        0.3653510536E-01   64.51%  46.445         0.46937E-03        50.289    %
 lbfgs> steps:   7137    -169.7680043        0.3261567672E-01   64.42%  46.371         0.10968E-03        50.297    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7138    -169.7680517        0.2411954898E-01   64.37%  46.313         0.10954E-03        50.289    %
 lbfgs> steps:   7139    -169.7681124        0.2024184197E-01   64.37%  46.307         0.46261E-04        50.294    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7140    -169.7682063        0.2085112316E-01   64.42%  46.339         0.11005E-03        50.317    %
 lbfgs> steps:   7141    -169.7684891        0.4191451598E-01   64.66%  46.607         0.50712E-03        50.431    %
 lbfgs> steps:   7142    -169.7685361        0.4883827743E-01   64.58%  46.515         0.20949E-03        50.372    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7143    -169.7685554        0.2849268345E-01   64.46%  46.354         0.30077E-03        50.324    %
 lbfgs> steps:   7144    -169.7684849        0.3789112961E-01   64.45%  46.321         0.12814E-03        50.333    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7145    -169.7685956        0.2040438378E-01   64.49%  46.334         0.82165E-04        50.351    %
 lbfgs> steps:   7146    -169.7686432        0.4904033935E-01   64.68%  46.475         0.33582E-03        50.446    %
 lbfgs> steps:   7147    -169.7686685        0.2114026553E-01   64.56%  46.362         0.22551E-03        50.385    %
 lbfgs> steps:   7148    -169.7686443        0.3077275327E-01   64.58%  46.359         0.35675E-04        50.400    %
 lbfgs> steps:   7149    -169.7686747        0.1770366254E-01   64.57%  46.355         0.10509E-04        50.394    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7150    -169.7686837        0.3331921652E-01   64.63%  46.391         0.79332E-04        50.419    %
 lbfgs> steps:   7151    -169.7686894        0.1790859136E-01   64.60%  46.366         0.49387E-04        50.404    %
 lbfgs> steps:   7152    -169.7686666        0.2138034747E-01   64.60%  46.365         0.27601E-04        50.402    %
 lbfgs> steps:   7153    -169.7686747        0.1807086949E-01   64.61%  46.371         0.22221E-04        50.406    %
 lbfgs> steps:   7154    -169.7682147        0.8348776581E-01   64.98%  46.660         0.63919E-03        50.606    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7155    -169.7686415        0.2795856748E-01   64.71%  46.440         0.37444E-03        50.441    %
 lbfgs> steps:   7156    -169.7685865        0.2337302082E-01   64.64%  46.384         0.71345E-04        50.391    %
 lbfgs> steps:   7157    -169.7686083        0.1492131618E-01   64.65%  46.394         0.25206E-04        50.400    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7158    -169.7681120        0.9294146522E-01   64.92%  46.606         0.39570E-03        50.552    %
 lbfgs> steps:   7159    -169.7686056        0.2659153985E-01   64.70%  46.431         0.29930E-03        50.420    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7160    -169.7685512        0.2320805695E-01   64.63%  46.371         0.10298E-03        50.373    %
 lbfgs> steps:   7161    -169.7685775        0.1383015770E-01   64.65%  46.387         0.42440E-04        50.384    %
 lbfgs> steps:   7162    -169.7683672        0.6794031428E-01   64.89%  46.550         0.33092E-03        50.515    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.3126388037E-12    0.3694822226E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7163    -169.7685820        0.2637381889E-01   64.71%  46.424         0.22575E-03        50.406    %
 lbfgs> steps:   7164    -169.7685258        0.1745394318E-01   64.64%  46.365         0.87557E-04        50.354    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7165    -169.7685400        0.1415326394E-01   64.66%  46.378         0.42295E-04        50.364    %
 lbfgs> steps:   7166    -169.7685480        0.2600101633E-01   64.75%  46.432         0.15156E-03        50.403    %
 lbfgs> steps:   7167    -169.7684922        0.2555333628E-01   64.72%  46.410         0.41815E-04        50.374    %
 lbfgs> steps:   7168    -169.7681156        0.3300129178E-01   64.53%  46.360         0.21489E-03        50.216    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7169    -169.7679717        0.3853948036E-01   64.44%  46.318         0.70560E-04        50.152    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7170    -169.7681562        0.2465453162E-01   64.49%  46.305         0.89208E-04        50.203    %
 lbfgs> steps:   7171    -169.7682460        0.2678217702E-01   64.56%  46.317         0.71132E-04        50.262    %
 lbfgs> steps:   7172    -169.7682427        0.1589027052E-01   64.53%  46.301         0.17602E-04        50.247    %
 lbfgs> steps:   7173    -169.7682314        0.2033583365E-01   64.54%  46.307         0.18592E-04        50.254    %
 lbfgs> steps:   7174    -169.7682435        0.1783823191E-01   64.56%  46.312         0.14705E-04        50.268    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7175    -169.7681961        0.3609587339E-01   64.69%  46.496         0.20464E-03        50.421    %
 lbfgs> steps:   7176    -169.7682674        0.1874880410E-01   64.64%  46.380         0.93371E-04        50.358    %
 lbfgs> steps:   7177    -169.7682346        0.2479214700E-01   64.62%  46.346         0.39971E-04        50.335    %
 lbfgs> steps:   7178    -169.7682504        0.1573951853E-01   64.63%  46.350         0.10298E-04        50.341    %
 lbfgs> steps:   7179    -169.7681980        0.3543417175E-01   64.68%  46.419         0.70349E-04        50.398    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7180    -169.7682318        0.1992346029E-01   64.65%  46.364         0.48944E-04        50.361    %
 lbfgs> steps:   7181    -169.7681891        0.2028557731E-01   64.63%  46.337         0.34520E-04        50.342    %
 lbfgs> steps:   7182    -169.7681886        0.1507606999E-01   64.63%  46.341         0.12036E-04        50.349    %
 lbfgs> steps:   7183    -169.7680811        0.3251946682E-01   64.69%  46.408         0.97874E-04        50.419    %
 lbfgs> steps:   7184    -169.7680597        0.2315301895E-01   64.66%  46.369         0.44294E-04        50.398    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7185    -169.7678554        0.3044631078E-01   64.59%  46.318         0.11502E-03        50.375    %
 lbfgs> steps:   7186    -169.7678962        0.1831925119E-01   64.60%  46.318         0.15942E-04        50.380    %
 lbfgs> steps:   7187    -169.7678938        0.2422187556E-01   64.64%  46.346         0.35308E-04        50.414    %
 lbfgs> steps:   7188    -169.7678654        0.1800993530E-01   64.62%  46.334         0.24786E-04        50.410    %
 lbfgs> steps:   7189    -169.7677413        0.2450863337E-01   64.62%  46.339         0.81300E-04        50.437    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7190    -169.7676714        0.2600852409E-01   64.62%  46.343         0.49356E-04        50.458    %
 lbfgs> steps:   7191    -169.7673931        0.2877156297E-01   64.57%  46.358         0.17538E-03        50.517    %
 lbfgs> steps:   7192    -169.7673858        0.3077619117E-01   64.58%  46.374         0.59893E-04        50.530    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7193    -169.7675633        0.2790433080E-01   64.62%  46.358         0.87043E-04        50.503    %
 lbfgs> steps:   7194    -169.7678172        0.3307515944E-01   64.66%  46.366         0.16990E-03        50.438    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7195    -169.7678798        0.1910379245E-01   64.65%  46.355         0.33416E-04        50.416    %
 lbfgs> steps:   7196    -169.7678644        0.1600644611E-01   64.65%  46.358         0.15835E-04        50.422    %
 lbfgs> steps:   7197    -169.7677931        0.1903862163E-01   64.66%  46.366         0.50749E-04        50.449    %
 lbfgs> steps:   7198    -169.7678228        0.1490419731E-01   64.68%  46.380         0.21850E-04        50.444    %
 lbfgs> steps:   7199    -169.7678285        0.2212048379E-01   64.76%  46.459         0.56536E-04        50.459    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7200    -169.7678316        0.1991431726E-01   64.78%  46.492         0.29353E-04        50.458    %
 rwg> NEB coordinates were saved to xyz file "neb.7200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7200"
tangent vector problem for image       19 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7201    -169.7676418        0.4038284902E-01   64.92%  46.706         0.16148E-03        59.045    %
 lbfgs> steps:   7202    -169.7676942        0.3426639645E-01   64.83%  46.603         0.65635E-04        58.866    %
 lbfgs> steps:   7203    -169.7676318        0.3430312366E-01   64.59%  46.416         0.14228E-03        58.228    %
 lbfgs> steps:   7204    -169.7672071        0.4577303005E-01   64.17%  46.281         0.18525E-03        56.648    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7205    -169.7665821        0.4660757093E-01   63.92%  46.136         0.26481E-03        55.159    %
 lbfgs> steps:   7206    -169.7658605        0.8795466959E-01   64.22%  46.082         0.27237E-03        54.379    %
 lbfgs> steps:   7207    -169.7664689        0.3965979036E-01   64.27%  46.144         0.10332E-03        54.341    %
 lbfgs> steps:   7208    -169.7665006        0.3059190227E-01   64.40%  46.193         0.11215E-03        54.102    %
 lbfgs> steps:   7209    -169.7664407        0.2729026870E-01   64.55%  46.265         0.12998E-03        53.828    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7210    -169.7661839        0.3549798416E-01   64.76%  46.435         0.23100E-03        53.312    %
 lbfgs> steps:   7211    -169.7662566        0.2983346748E-01   64.70%  46.326         0.75368E-04        53.164    %
 lbfgs> steps:   7212    -169.7662533        0.2678929450E-01   64.60%  46.221         0.85310E-04        52.961    %
 lbfgs> steps:   7213    -169.7661401        0.2722647862E-01   64.47%  46.133         0.11311E-03        52.610    %
 lbfgs> steps:   7214    -169.7660245        0.2530413444E-01   64.47%  46.105         0.12434E-03        52.286    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7215    -169.7659543        0.2270731841E-01   64.55%  46.115         0.11647E-03        52.071    %
 lbfgs> steps:   7216    -169.7657869        0.3135574257E-01   64.81%  46.199         0.20746E-03        51.841    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7217    -169.7658571        0.2178952552E-01   64.68%  46.159         0.53032E-04        51.835    %
 lbfgs> steps:   7218    -169.7658914        0.2268999546E-01   64.55%  46.139         0.53847E-04        51.876    %
 lbfgs> steps:   7219    -169.7658931        0.2377362932E-01   64.41%  46.127         0.75172E-04        51.950    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7220    -169.7657953        0.3341468961E-01   64.26%  46.141         0.13157E-03        52.091    %
 lbfgs> steps:   7221    -169.7658354        0.2122750823E-01   64.26%  46.138         0.27762E-04        52.038    %
 lbfgs> steps:   7222    -169.7657797        0.2902714130E-01   64.28%  46.156         0.75380E-04        51.967    %
 lbfgs> steps:   7223    -169.7657847        0.2394687147E-01   64.28%  46.155         0.27261E-04        51.944    %
 lbfgs> steps:   7224    -169.7655985        0.3904393875E-01   64.24%  46.182         0.20835E-03        51.831    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7225    -169.7656254        0.2905904041E-01   64.24%  46.183         0.47383E-04        51.789    %
 lbfgs> steps:   7226    -169.7655960        0.2535946716E-01   64.23%  46.174         0.82171E-04        51.719    %
 lbfgs> steps:   7227    -169.7655463        0.2377126069E-01   64.21%  46.179         0.89808E-04        51.670    %
 lbfgs> steps:   7228    -169.7653861        0.2683928771E-01   64.15%  46.209         0.26069E-03        51.563    %
 lbfgs> steps:   7229    -169.7654333        0.2759303124E-01   64.16%  46.193         0.44213E-04        51.449    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7230    -169.7655157        0.2411509467E-01   64.17%  46.162         0.71839E-04        51.406    %
 lbfgs> steps:   7231    -169.7656358        0.2832243099E-01   64.19%  46.144         0.17396E-03        51.444    %
 lbfgs> steps:   7232    -169.7656224        0.2381848802E-01   64.19%  46.148         0.10615E-03        51.367    %
 lbfgs> steps:   7233    -169.7656139        0.1868161278E-01   64.20%  46.152         0.56305E-04        51.337    %
 lbfgs> steps:   7234    -169.7655887        0.2130488762E-01   64.24%  46.182         0.11480E-03        51.278    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7235    -169.7656219        0.1950586464E-01   64.26%  46.193         0.52932E-04        51.237    %
 lbfgs> steps:   7236    -169.7656765        0.2086649193E-01   64.30%  46.224         0.95734E-04        51.160    %
 lbfgs> steps:   7237    -169.7657427        0.2448055658E-01   64.35%  46.292         0.14167E-03        51.042    %
 lbfgs> steps:   7238    -169.7658118        0.2466455006E-01   64.42%  46.339         0.99014E-04        50.986    %
 lbfgs> steps:   7239    -169.7659015        0.2588302422E-01   64.52%  46.385         0.11053E-03        50.950    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7240    -169.7660227        0.3450725813E-01   64.65%  46.515         0.24413E-03        50.875    %
 lbfgs> steps:   7241    -169.7660723        0.3721396191E-01   64.59%  46.471         0.88528E-04        50.933    %
 lbfgs> steps:   7242    -169.7660880        0.2827853147E-01   64.53%  46.360         0.14599E-03        51.014    %
 lbfgs> steps:   7243    -169.7659862        0.3526410686E-01   64.45%  46.280         0.14964E-03        51.074    %
 lbfgs> steps:   7244    -169.7660948        0.1562403321E-01   64.49%  46.307         0.74189E-04        51.042    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7245    -169.7661515        0.2433833011E-01   64.58%  46.390         0.12350E-03        50.992    %
 lbfgs> steps:   7246    -169.7661640        0.1550030237E-01   64.57%  46.367         0.33870E-04        51.008    %
 lbfgs> steps:   7247    -169.7661967        0.1955021063E-01   64.61%  46.384         0.27930E-04        51.022    %
 lbfgs> steps:   7248    -169.7662586        0.2178777211E-01   64.68%  46.429         0.55602E-04        51.013    %
 lbfgs> steps:   7249    -169.7665529        0.3012516140E-01   65.02%  46.661         0.27974E-03        50.969    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7250    -169.7667971        0.2888695374E-01   65.25%  46.819         0.20455E-03        50.941    %
 lbfgs> steps:   7251    -169.7667629        0.1894104390E-01   65.16%  46.744         0.72225E-04        50.947    %
 lbfgs> steps:   7252    -169.7668422        0.2325791098E-01   65.22%  46.779         0.58139E-04        50.942    %
 lbfgs> steps:   7253    -169.7669092        0.1975560124E-01   65.24%  46.784         0.39836E-04        50.941    %
 lbfgs> steps:   7254    -169.7672065        0.3126865161E-01   65.45%  46.937         0.25352E-03        50.928    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7255    -169.7671487        0.2363356424E-01   65.34%  46.844         0.10426E-03        50.924    %
 lbfgs> steps:   7256    -169.7671954        0.1823280043E-01   65.35%  46.837         0.20129E-04        50.923    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      498 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7257    -169.7673035        0.1790343344E-01   65.40%  46.865         0.56565E-04        50.922    %
 lbfgs> steps:   7258    -169.7679228        0.2615983002E-01   65.71%  47.094         0.36518E-03        50.939    %
 lbfgs> steps:   7259    -169.7680295        0.5144496740E-01   65.76%  47.134         0.10112E-03        50.948    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7260    -169.7677732        0.3371400118E-01   65.58%  46.979         0.21897E-03        50.936    %
 lbfgs> steps:   7261    -169.7674104        0.3478247731E-01   65.40%  46.847         0.19968E-03        50.935    %
 lbfgs> steps:   7262    -169.7672269        0.2077110370E-01   65.25%  46.754         0.14077E-03        50.936    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.5684341886E-13    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7263    -169.7672781        0.2527252505E-01   65.27%  46.767         0.28972E-04        50.940    %
 lbfgs> steps:   7264    -169.7672976        0.1482743729E-01   65.27%  46.765         0.10268E-04        50.939    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7265    -169.7673407        0.6551887435E-01   65.48%  46.907         0.23386E-03        50.941    %
 lbfgs> steps:   7266    -169.7674059        0.2020614308E-01   65.32%  46.799         0.17281E-03        50.938    %
 lbfgs> steps:   7267    -169.7673472        0.2333966822E-01   65.28%  46.780         0.48567E-04        50.949    %
 lbfgs> steps:   7268    -169.7673760        0.1333050469E-01   65.29%  46.784         0.14628E-04        50.946    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7269    -169.7674397        0.3249993108E-01   65.36%  46.832         0.75487E-04        50.946    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7270    -169.7674224        0.1511069915E-01   65.31%  46.802         0.51018E-04        50.949    %
 lbfgs> steps:   7271    -169.7674049        0.1972087148E-01   65.31%  46.805         0.26943E-04        50.966    %
 lbfgs> steps:   7272    -169.7674254        0.1283151171E-01   65.31%  46.808         0.11586E-04        50.963    %
 lbfgs> steps:   7273    -169.7674823        0.2848668991E-01   65.37%  46.845         0.55410E-04        50.965    %
 lbfgs> steps:   7274    -169.7674654        0.1467878977E-01   65.34%  46.827         0.40210E-04        50.972    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7275    -169.7674539        0.1773128278E-01   65.33%  46.836         0.33543E-04        50.997    %
 lbfgs> steps:   7276    -169.7674693        0.1526125993E-01   65.34%  46.844         0.70833E-05        51.005    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.4263256415E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7277    -169.7674973        0.7574710837E-01   65.61%  47.226         0.27749E-03        51.363    %
 lbfgs> steps:   7278    -169.7676191        0.2600846008E-01   65.41%  46.972         0.15380E-03        51.153    %
 lbfgs> steps:   7279    -169.7674733        0.2539215512E-01   65.30%  46.854         0.72631E-04        51.056    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7280    -169.7675404        0.1301320207E-01   65.33%  46.885         0.25636E-04        51.083    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7281    -169.7673792        0.8679826772E-01   65.59%  47.235         0.23250E-03        51.385    %
 lbfgs> steps:   7282    -169.7676308        0.2310524337E-01   65.37%  46.949         0.18327E-03        51.138    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7283    -169.7675277        0.2282196953E-01   65.31%  46.871         0.52015E-04        51.071    %
 lbfgs> steps:   7284    -169.7675857        0.1063970975E-01   65.33%  46.901         0.23502E-04        51.097    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      496 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7285    -169.7675287        0.7229710364E-01   65.53%  47.166         0.18214E-03        51.336    %
 lbfgs> steps:   7286    -169.7676640        0.2239072008E-01   65.37%  46.956         0.13964E-03        51.149    %
 lbfgs> steps:   7287    -169.7675675        0.2246649128E-01   65.31%  46.884         0.47696E-04        51.087    %
 lbfgs> steps:   7288    -169.7676229        0.1046183608E-01   65.34%  46.913         0.22439E-04        51.113    %
 lbfgs> steps:   7289    -169.7676736        0.5409891266E-01   65.48%  47.103         0.13209E-03        51.286    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7290    -169.7676924        0.2068592803E-01   65.37%  46.959         0.95635E-04        51.158    %
 lbfgs> steps:   7291    -169.7676049        0.2373558061E-01   65.32%  46.901         0.41697E-04        51.107    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7292    -169.7676530        0.1161580366E-01   65.34%  46.922         0.17970E-04        51.127    %
 lbfgs> steps:   7293    -169.7676393        0.6008143495E-01   65.47%  47.100         0.12620E-03        51.291    %
 lbfgs> steps:   7294    -169.7677110        0.2031202745E-01   65.37%  46.959         0.95955E-04        51.165    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7295    -169.7676222        0.2431992231E-01   65.32%  46.904         0.42238E-04        51.117    %
 lbfgs> steps:   7296    -169.7676718        0.1239148813E-01   65.34%  46.924         0.18603E-04        51.136    %
 lbfgs> steps:   7297    -169.7676985        0.5058304282E-01   65.44%  47.067         0.10510E-03        51.266    %
 lbfgs> steps:   7298    -169.7677247        0.1941251666E-01   65.36%  46.957         0.77212E-04        51.169    %
 lbfgs> steps:   7299    -169.7676457        0.2537047455E-01   65.33%  46.917         0.37633E-04        51.131    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7300    -169.7676915        0.1258215338E-01   65.34%  46.930         0.16671E-04        51.145    %
 rwg> NEB coordinates were saved to xyz file "neb.7300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7300"
 lbfgs> steps:   7301    -169.7677351        0.4987942702E-01   65.41%  47.022         0.73678E-04        59.015    %
 lbfgs> steps:   7302    -169.7677333        0.3249793855E-01   65.35%  46.960         0.48478E-04        58.937    %
 lbfgs> steps:   7303    -169.7675534        0.4255703674E-01   65.24%  46.906         0.64311E-04        58.524    %
 lbfgs> steps:   7304    -169.7675133        0.4093484195E-01   65.15%  46.903         0.35088E-04        58.044    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7305    -169.7674253        0.3802827914E-01   64.94%  46.898         0.86942E-04        56.910    %
 lbfgs> steps:   7306    -169.7664523        0.9911986589E-01   65.75%  47.000         0.64706E-03        54.581    %
 lbfgs> steps:   7307    -169.7667487        0.6549325853E-01   65.69%  46.941         0.98023E-04        54.137    %
 lbfgs> steps:   7308    -169.7670418        0.2484685452E-01   65.43%  46.910         0.10194E-03        53.599    %
 lbfgs> steps:   7309    -169.7670668        0.2492413826E-01   65.32%  46.913         0.34021E-04        53.306    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7310    -169.7670566        0.2499551305E-01   65.26%  46.915         0.34765E-04        53.025    %
 lbfgs> steps:   7311    -169.7669030        0.4362711945E-01   65.22%  46.971         0.22504E-03        52.036    %
 lbfgs> steps:   7312    -169.7668049        0.4200894450E-01   65.54%  46.981         0.20193E-03        51.895    %
 lbfgs> steps:   7313    -169.7668815        0.2663809517E-01   65.51%  46.941         0.35667E-04        51.641    %
 lbfgs> steps:   7314    -169.7668317        0.3161300702E-01   65.54%  46.876         0.63320E-04        51.283    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7315    -169.7668002        0.2686538903E-01   65.60%  46.825         0.60923E-04        51.130    %
 lbfgs> steps:   7316    -169.7666116        0.3713836030E-01   65.77%  46.688         0.18016E-03        50.998    %
 lbfgs> steps:   7317    -169.7665995        0.2765415786E-01   65.79%  46.634         0.64799E-04        51.023    %
 lbfgs> steps:   7318    -169.7664715        0.3379666977E-01   65.73%  46.532         0.12425E-03        50.935    %
 lbfgs> steps:   7319    -169.7664237        0.2794210583E-01   65.68%  46.468         0.79320E-04        50.880    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7320    -169.7662147        0.3685390452E-01   65.35%  46.324         0.18603E-03        50.248    %
 lbfgs> steps:   7321    -169.7660925        0.2907261560E-01   65.11%  46.214         0.14359E-03        49.795    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7322    -169.7658779        0.3052250649E-01   64.80%  46.063         0.18447E-03        49.657    %
 lbfgs> steps:   7323    -169.7658603        0.2684741268E-01   64.62%  46.012         0.70831E-04        49.699    %
 lbfgs> steps:   7324    -169.7658958        0.2555065988E-01   64.41%  46.016         0.10668E-03        49.842    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7325    -169.7659148        0.3669837221E-01   64.11%  46.134         0.22827E-03        50.232    %
 lbfgs> steps:   7326    -169.7659009        0.2194968630E-01   64.14%  46.026         0.11977E-03        50.035    %
 lbfgs> steps:   7327    -169.7658793        0.2175227889E-01   64.14%  46.008         0.34162E-04        49.895    %
 lbfgs> steps:   7328    -169.7658479        0.2131196869E-01   64.11%  45.999         0.38167E-04        49.739    %
 lbfgs> steps:   7329    -169.7657128        0.2899035908E-01   63.97%  46.038         0.13472E-03        49.784    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7330    -169.7657085        0.2608678570E-01   63.95%  46.030         0.40314E-04        49.785    %
 lbfgs> steps:   7331    -169.7657449        0.1869796324E-01   63.95%  46.019         0.21625E-04        49.754    %
 lbfgs> steps:   7332    -169.7657191        0.2557682944E-01   63.95%  46.030         0.48549E-04        49.734    %
 lbfgs> steps:   7333    -169.7657165        0.1603323267E-01   63.93%  46.023         0.20646E-04        49.737    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7334    -169.7656449        0.2445301489E-01   63.92%  46.031         0.50854E-04        49.770    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7335    -169.7656481        0.1962645825E-01   63.92%  46.029         0.13189E-04        49.754    %
 lbfgs> steps:   7336    -169.7654988        0.3021403873E-01   63.94%  46.047         0.96543E-04        49.734    %
 lbfgs> steps:   7337    -169.7655054        0.2027613703E-01   63.93%  46.035         0.23509E-04        49.732    %
 lbfgs> steps:   7338    -169.7654298        0.2018923619E-01   63.92%  46.023         0.47967E-04        49.730    %
 lbfgs> steps:   7339    -169.7653791        0.1736314897E-01   63.94%  46.026         0.35622E-04        49.734    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7340    -169.7651966        0.2448111689E-01   64.00%  46.062         0.11162E-03        49.755    %
 lbfgs> steps:   7341    -169.7652114        0.1726894785E-01   63.99%  46.053         0.16361E-04        49.751    %
 lbfgs> steps:   7342    -169.7651644        0.2335759714E-01   64.00%  46.056         0.44299E-04        49.743    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2557953849E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7343    -169.7651670        0.2222587276E-01   63.97%  46.048         0.34587E-04        49.711    %
 lbfgs> steps:   7344    -169.7649991        0.3709591167E-01   63.88%  46.068         0.13496E-03        49.627    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7345    -169.7651135        0.1859079961E-01   63.89%  46.053         0.34231E-04        49.627    %
 lbfgs> steps:   7346    -169.7651435        0.1831235340E-01   63.92%  46.048         0.31808E-04        49.627    %
 lbfgs> steps:   7347    -169.7651472        0.1530145999E-01   63.94%  46.053         0.17163E-04        49.633    %
 lbfgs> steps:   7348    -169.7651224        0.1638317028E-01   63.97%  46.078         0.36095E-04        49.624    %
 lbfgs> steps:   7349    -169.7651051        0.1704376866E-01   64.00%  46.103         0.24481E-04        49.619    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.3694822226E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7350    -169.7650556        0.1796524753E-01   64.06%  46.165         0.56737E-04        49.622    %
 lbfgs> steps:   7351    -169.7649564        0.2146952006E-01   64.17%  46.279         0.93474E-04        49.633    %
 lbfgs> steps:   7352    -169.7649491        0.2247629506E-01   64.20%  46.287         0.26466E-04        49.630    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7353    -169.7650057        0.1998176005E-01   64.15%  46.219         0.52868E-04        49.622    %
 lbfgs> steps:   7354    -169.7649850        0.2438842433E-01   64.13%  46.193         0.38246E-04        49.613    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7355    -169.7649965        0.1391878574E-01   64.13%  46.195         0.10687E-04        49.608    %
 lbfgs> steps:   7356    -169.7648867        0.3194994823E-01   64.21%  46.272         0.65743E-04        49.596    %
 lbfgs> steps:   7357    -169.7649555        0.1624977212E-01   64.16%  46.217         0.43029E-04        49.594    %
 lbfgs> steps:   7358    -169.7649239        0.2269039716E-01   64.16%  46.213         0.23370E-04        49.578    %
 lbfgs> steps:   7359    -169.7649311        0.1565025384E-01   64.16%  46.211         0.63855E-05        49.575    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7360    -169.7648599        0.2831179385E-01   64.19%  46.241         0.35015E-04        49.561    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7361    -169.7648875        0.1595285069E-01   64.17%  46.219         0.22400E-04        49.552    %
 lbfgs> steps:   7362    -169.7648458        0.2137593602E-01   64.16%  46.214         0.28711E-04        49.536    %
 lbfgs> steps:   7363    -169.7648391        0.1526315788E-01   64.17%  46.213         0.81458E-05        49.526    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7364    -169.7647379        0.2540338156E-01   64.18%  46.231         0.40446E-04        49.486    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7365    -169.7647351        0.1654496522E-01   64.17%  46.216         0.18234E-04        49.471    %
 lbfgs> steps:   7366    -169.7646703        0.2037436479E-01   64.15%  46.209         0.33021E-04        49.439    %
 lbfgs> steps:   7367    -169.7646461        0.1383013202E-01   64.15%  46.208         0.12543E-04        49.420    %
 lbfgs> steps:   7368    -169.7645143        0.2370209980E-01   64.16%  46.223         0.47155E-04        49.357    %
 lbfgs> steps:   7369    -169.7644900        0.1735111343E-01   64.15%  46.214         0.18540E-04        49.335    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7370    -169.7643402        0.2311007612E-01   64.12%  46.207         0.56462E-04        49.259    %
 lbfgs> steps:   7371    -169.7643089        0.1592931466E-01   64.12%  46.204         0.17391E-04        49.232    %
 lbfgs> steps:   7372    -169.7642134        0.2394287847E-01   64.13%  46.209         0.38777E-04        49.188    %
 lbfgs> steps:   7373    -169.7641617        0.1879843654E-01   64.11%  46.202         0.23235E-04        49.153    %
 lbfgs> steps:   7374    -169.7639051        0.2805535557E-01   64.07%  46.194         0.84012E-04        49.026    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7375    -169.7638662        0.1967056652E-01   64.06%  46.184         0.28392E-04        48.985    %
 lbfgs> steps:   7376    -169.7636705        0.2938373049E-01   64.04%  46.172         0.79285E-04        48.884    %
 lbfgs> steps:   7377    -169.7636529        0.2094005265E-01   64.03%  46.159         0.19100E-04        48.849    %
 lbfgs> steps:   7378    -169.7635249        0.3008714435E-01   63.98%  46.128         0.57202E-04        48.768    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7379    -169.7634886        0.2300839141E-01   63.96%  46.113         0.27868E-04        48.722    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7380    -169.7633597        0.2900223426E-01   63.88%  46.068         0.66011E-04        48.635    %
 lbfgs> steps:   7381    -169.7633432        0.2125922841E-01   63.84%  46.043         0.27904E-04        48.599    %
 lbfgs> steps:   7382    -169.7633200        0.3463865688E-01   63.80%  46.002         0.64230E-04        48.608    %
 lbfgs> steps:   7383    -169.7633710        0.2349278761E-01   63.78%  45.980         0.22826E-04        48.605    %
 lbfgs> steps:   7384    -169.7634382        0.3376359845E-01   63.76%  45.948         0.80267E-04        48.668    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7385    -169.7634918        0.2047406498E-01   63.76%  45.938         0.15976E-04        48.670    %
 lbfgs> steps:   7386    -169.7635057        0.2619487265E-01   63.79%  45.939         0.36457E-04        48.701    %
 lbfgs> steps:   7387    -169.7635354        0.1626733605E-01   63.78%  45.931         0.14956E-04        48.703    %
 lbfgs> steps:   7388    -169.7635344        0.2203687956E-01   63.79%  45.939         0.24632E-04        48.720    %
 lbfgs> steps:   7389    -169.7635408        0.1439449385E-01   63.80%  45.937         0.10473E-04        48.720    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7390    -169.7634982        0.2402659314E-01   63.83%  45.955         0.36366E-04        48.727    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7391    -169.7635142        0.1465183364E-01   63.82%  45.949         0.91255E-05        48.725    %
 lbfgs> steps:   7392    -169.7634969        0.1834318460E-01   63.83%  45.954         0.13270E-04        48.733    %
 lbfgs> steps:   7393    -169.7634937        0.1257121206E-01   63.83%  45.956         0.76737E-05        48.732    %
 lbfgs> steps:   7394    -169.7634551        0.1875410146E-01   63.85%  45.976         0.25260E-04        48.740    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7395    -169.7634528        0.1316086481E-01   63.85%  45.974         0.66554E-05        48.742    %
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7396    -169.7634094        0.1766873060E-01   63.87%  45.987         0.22580E-04        48.758    %
 lbfgs> steps:   7397    -169.7633847        0.1633542531E-01   63.87%  45.996         0.13092E-04        48.764    %
 lbfgs> steps:   7398    -169.7632588        0.1576088541E-01   63.90%  46.040         0.57602E-04        48.790    %
 lbfgs> steps:   7399    -169.7632336        0.1438452113E-01   63.91%  46.050         0.15865E-04        48.803    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7400    -169.7632633        0.1778931578E-01   63.93%  46.043         0.25332E-04        48.815    %
 rwg> NEB coordinates were saved to xyz file "neb.7400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7400"
 lbfgs> steps:   7401    -169.7632816        0.3540476537E-01   63.93%  46.034         0.45383E-04        58.240    %
 lbfgs> steps:   7402    -169.7632852        0.3877827393E-01   63.84%  46.036         0.10009E-03        58.081    %
 lbfgs> steps:   7403    -169.7632087        0.4081540476E-01   63.92%  46.064         0.60521E-04        58.025    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7404    -169.7632476        0.3318557289E-01   63.92%  46.053         0.20589E-04        57.989    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7405    -169.7632019        0.3824130307E-01   63.93%  46.061         0.36072E-04        57.788    %
 lbfgs> steps:   7406    -169.7630819        0.4350788083E-01   63.91%  46.070         0.60820E-04        57.216    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7407    -169.7621434        0.6981913236E-01   63.80%  46.135         0.40304E-03        53.890    %
 lbfgs> steps:   7408    -169.7614481        0.1017614287       64.17%  46.126         0.29885E-03        52.571    %
 lbfgs> steps:   7409    -169.7622379        0.4397011195E-01   64.04%  46.081         0.87845E-04        52.660    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7410    -169.7623981        0.3157171570E-01   64.04%  46.026         0.61415E-04        52.407    %
 lbfgs> steps:   7411    -169.7624429        0.3759419781E-01   64.04%  45.944         0.11434E-03        51.927    %
 lbfgs> steps:   7412    -169.7623480        0.5342022773E-01   64.06%  45.817         0.28059E-03        50.854    %
 lbfgs> steps:   7413    -169.7624722        0.4205363733E-01   64.01%  45.719         0.17682E-03        50.328    %
 lbfgs> steps:   7414    -169.7625951        0.3266415213E-01   63.99%  45.666         0.48052E-04        50.206    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7415    -169.7626908        0.3354145101E-01   63.91%  45.598         0.94705E-04        50.023    %
 lbfgs> steps:   7416    -169.7627385        0.3221420787E-01   63.75%  45.535         0.10246E-03        49.752    %
 lbfgs> steps:   7417    -169.7628068        0.2512589151E-01   63.66%  45.500         0.58705E-04        49.593    %
 lbfgs> steps:   7418    -169.7628789        0.2981607164E-01   63.63%  45.473         0.75152E-04        49.431    %
 lbfgs> steps:   7419    -169.7629482        0.2655133627E-01   63.58%  45.443         0.85521E-04        49.257    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7420    -169.7629991        0.2456300250E-01   63.57%  45.429         0.60247E-04        49.171    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7421    -169.7630330        0.2279485947E-01   63.60%  45.437         0.45678E-04        49.146    %
 lbfgs> steps:   7422    -169.7630383        0.2328573320E-01   63.63%  45.480         0.69731E-04        49.131    %
 lbfgs> steps:   7423    -169.7630551        0.2224194934E-01   63.68%  45.510         0.40618E-04        49.171    %
 lbfgs> steps:   7424    -169.7630803        0.1896285972E-01   63.72%  45.519         0.31940E-04        49.214    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7425    -169.7630806        0.2118949601E-01   63.78%  45.570         0.57804E-04        49.266    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7426    -169.7630961        0.1730696646E-01   63.79%  45.577         0.18362E-04        49.255    %
 lbfgs> steps:   7427    -169.7631029        0.1598015405E-01   63.80%  45.589         0.16332E-04        49.244    %
 lbfgs> steps:   7428    -169.7630828        0.1953279395E-01   63.86%  45.671         0.62102E-04        49.228    %
 lbfgs> steps:   7429    -169.7630673        0.2082443331E-01   63.89%  45.721         0.35854E-04        49.217    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7430    -169.7630672        0.1744876015E-01   63.90%  45.736         0.15801E-04        49.212    %
 lbfgs> steps:   7431    -169.7621260        0.7451633724E-01   64.05%  46.284         0.33561E-03        49.207    %
 lbfgs> steps:   7432    -169.7629645        0.2563725975E-01   63.95%  45.849         0.23921E-03        49.189    %
 lbfgs> steps:   7433    -169.7629790        0.3180426518E-01   63.90%  45.750         0.76105E-04        49.169    %
 lbfgs> steps:   7434    -169.7630133        0.1272420113E-01   63.91%  45.776         0.33059E-04        49.165    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7435    -169.7628634        0.3067682137E-01   63.98%  45.933         0.10301E-03        49.176    %
 lbfgs> steps:   7436    -169.7629612        0.1618125560E-01   63.95%  45.843         0.55410E-04        49.159    %
 lbfgs> steps:   7437    -169.7629187        0.2427400071E-01   63.96%  45.842         0.28910E-04        49.143    %
 lbfgs> steps:   7438    -169.7629299        0.1449236735E-01   63.96%  45.848         0.11869E-04        49.142    %
 lbfgs> steps:   7439    -169.7628138        0.3220431538E-01   64.00%  45.928         0.64978E-04        49.148    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7440    -169.7628725        0.1705605660E-01   63.97%  45.879         0.31701E-04        49.130    %
 lbfgs> steps:   7441    -169.7628079        0.2095127770E-01   63.96%  45.869         0.34567E-04        49.106    %
 lbfgs> steps:   7442    -169.7627942        0.1522160313E-01   63.96%  45.876         0.14776E-04        49.102    %
 lbfgs> steps:   7443    -169.7623940        0.4428910364E-01   63.99%  45.981         0.16209E-03        49.066    %
 lbfgs> steps:   7444    -169.7625792        0.2036085361E-01   63.94%  45.908         0.60910E-04        49.042    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7445    -169.7625493        0.1740059143E-01   63.90%  45.865         0.27763E-04        48.997    %
 lbfgs> steps:   7446    -169.7625096        0.1200455498E-01   63.91%  45.879         0.26076E-04        48.988    %
 lbfgs> steps:   7447    -169.7622035        0.2805385782E-01   63.94%  45.978         0.14944E-03        48.941    %
 lbfgs> steps:   7448    -169.7622692        0.1928815314E-01   63.91%  45.923         0.40386E-04        48.912    %
 lbfgs> steps:   7449    -169.7621780        0.2212242001E-01   63.86%  45.860         0.47734E-04        48.822    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7450    -169.7621471        0.1474409431E-01   63.86%  45.871         0.24803E-04        48.809    %
 lbfgs> steps:   7451    -169.7617789        0.4163493023E-01   63.93%  45.978         0.15357E-03        48.768    %
 lbfgs> steps:   7452    -169.7619501        0.1990580293E-01   63.87%  45.896         0.70842E-04        48.735    %
 lbfgs> steps:   7453    -169.7619470        0.1868800207E-01   63.85%  45.860         0.33023E-04        48.700    %
 lbfgs> steps:   7454    -169.7619195        0.1474189134E-01   63.86%  45.866         0.18039E-04        48.688    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.5115907697E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7455    -169.7610608        0.6290848587E-01   64.08%  46.064         0.31321E-03        48.531    %
 lbfgs> steps:   7456    -169.7616582        0.2359770460E-01   63.93%  45.913         0.18507E-03        48.584    %
 lbfgs> steps:   7457    -169.7616836        0.1892267008E-01   63.89%  45.858         0.49702E-04        48.541    %
 lbfgs> steps:   7458    -169.7616302        0.1318879457E-01   63.92%  45.877         0.34922E-04        48.521    %
 lbfgs> steps:   7459    -169.7611795        0.3653249311E-01   64.06%  46.013         0.20855E-03        48.380    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7460    -169.7614237        0.2194799195E-01   63.99%  45.927         0.10306E-03        48.423    %
 lbfgs> steps:   7461    -169.7615419        0.2382052391E-01   63.94%  45.862         0.81980E-04        48.442    %
 lbfgs> steps:   7462    -169.7615129        0.1418854392E-01   63.96%  45.877         0.27736E-04        48.427    %
 lbfgs> steps:   7463    -169.7605712        0.7494200160E-01   64.17%  46.103         0.30455E-03        48.262    %
 lbfgs> steps:   7464    -169.7613967        0.2166954872E-01   64.01%  45.916         0.24116E-03        48.387    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7465    -169.7615093        0.1907905189E-01   63.97%  45.867         0.70236E-04        48.418    %
 lbfgs> steps:   7466    -169.7614668        0.1200166083E-01   63.99%  45.885         0.30044E-04        48.402    %
 lbfgs> steps:   7467    -169.7611988        0.3165964852E-01   64.10%  45.984         0.13198E-03        48.341    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7468    -169.7613764        0.1821336073E-01   64.04%  45.923         0.81182E-04        48.378    %
 lbfgs> steps:   7469    -169.7614285        0.1801970161E-01   64.03%  45.897         0.42807E-04        48.389    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7470    -169.7614186        0.1320177556E-01   64.04%  45.904         0.11258E-04        48.385    %
 lbfgs> steps:   7471    -169.7610465        0.4491293251E-01   64.20%  46.021         0.15870E-03        48.313    %
 lbfgs> steps:   7472    -169.7612985        0.2099584147E-01   64.12%  45.949         0.93248E-04        48.347    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.3126388037E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7473    -169.7613660        0.1673917709E-01   64.10%  45.922         0.59254E-04        48.353    %
 lbfgs> steps:   7474    -169.7613209        0.1262058847E-01   64.13%  45.943         0.31472E-04        48.340    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7475    -169.7610957        0.2807434296E-01   64.26%  46.046         0.12506E-03        48.289    %
 lbfgs> steps:   7476    -169.7612028        0.1834004273E-01   64.21%  46.003         0.51248E-04        48.310    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2842170943E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7477    -169.7612298        0.1809562231E-01   64.20%  45.993         0.25506E-04        48.318    %
 lbfgs> steps:   7478    -169.7611975        0.1316178030E-01   64.22%  46.010         0.24424E-04        48.308    %
 lbfgs> steps:   7479    -169.7610141        0.2553337934E-01   64.33%  46.092         0.10613E-03        48.265    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7480    -169.7610435        0.1999954626E-01   64.32%  46.074         0.22410E-04        48.267    %
 lbfgs> steps:   7481    -169.7609511        0.2211670389E-01   64.33%  46.071         0.89674E-04        48.219    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7482    -169.7609140        0.1749124721E-01   64.35%  46.087         0.33730E-04        48.202    %
 lbfgs> steps:   7483    -169.7608846        0.1909747318E-01   64.40%  46.113         0.35420E-04        48.203    %
 lbfgs> steps:   7484    -169.7608403        0.1713960242E-01   64.44%  46.138         0.39813E-04        48.191    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.3694822226E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7485    -169.7607297        0.2272912615E-01   64.54%  46.196         0.85992E-04        48.168    %
tangent vector problem for image       11 WMINUS and WPLUS=     0.000000000        0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7486    -169.7607817        0.3397940990E-01   64.55%  46.202         0.64661E-04        48.222    %
 lbfgs> steps:   7487    -169.7608214        0.2119798226E-01   64.51%  46.175         0.22256E-04        48.207    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7488    -169.7608292        0.1947570206E-01   64.50%  46.163         0.17079E-04        48.208    %
 lbfgs> steps:   7489    -169.7608443        0.1307052737E-01   64.51%  46.170         0.10336E-04        48.215    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7490    -169.7607851        0.3602939650E-01   64.61%  46.249         0.57130E-04        48.248    %
 lbfgs> steps:   7491    -169.7608516        0.1708371127E-01   64.56%  46.209         0.29634E-04        48.234    %
 lbfgs> steps:   7492    -169.7608611        0.1612783443E-01   64.55%  46.208         0.15261E-04        48.236    %
 lbfgs> steps:   7493    -169.7608644        0.1136123713E-01   64.57%  46.220         0.92023E-05        48.240    %
 lbfgs> steps:   7494    -169.7608368        0.2998806562E-01   64.69%  46.322         0.65016E-04        48.273    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7495    -169.7608688        0.1733665197E-01   64.63%  46.270         0.32711E-04        48.255    %
 lbfgs> steps:   7496    -169.7608719        0.1646203611E-01   64.62%  46.259         0.16324E-04        48.247    %
 lbfgs> steps:   7497    -169.7608765        0.1179172833E-01   64.63%  46.270         0.74480E-05        48.251    %
 lbfgs> steps:   7498    -169.7608135        0.3769769909E-01   64.77%  46.396         0.75845E-04        48.293    %
 lbfgs> steps:   7499    -169.7608834        0.1935388882E-01   64.69%  46.323         0.43791E-04        48.271    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7500    -169.7608864        0.1997930790E-01   64.66%  46.290         0.27286E-04        48.262    %
 rwg> NEB coordinates were saved to xyz file "neb.7500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7500"
 lbfgs> steps:   7501    -169.7608948        0.2834067930E-01   64.68%  46.305         0.98739E-05        54.243    %
 lbfgs> steps:   7502    -169.7607384        0.5983769891E-01   64.82%  46.437         0.78078E-04        54.343    %
 lbfgs> steps:   7503    -169.7608701        0.3771342575E-01   64.67%  46.307         0.75553E-04        54.156    %
 lbfgs> steps:   7504    -169.7607660        0.4713933375E-01   64.45%  46.150         0.99529E-04        53.803    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7505    -169.7607646        0.3948874701E-01   64.32%  46.073         0.47468E-04        53.550    %
 lbfgs> steps:   7506    -169.7605526        0.4413794206E-01   63.88%  45.854         0.16384E-03        52.359    %
 lbfgs> steps:   7507    -169.7603582        0.4251460991E-01   63.41%  45.631         0.17723E-03        51.127    %
 lbfgs> steps:   7508    -169.7596690        0.8570740173E-01   62.90%  45.247         0.41312E-03        48.672    %
 lbfgs> steps:   7509    -169.7601763        0.3607361112E-01   62.95%  45.231         0.58252E-04        48.478    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7510    -169.7603848        0.4154939664E-01   63.23%  45.400         0.18160E-03        48.745    %
 lbfgs> steps:   7511    -169.7604662        0.3245447898E-01   63.29%  45.362         0.94470E-04        48.272    %
 lbfgs> steps:   7512    -169.7605950        0.4135802789E-01   63.53%  45.495         0.22965E-03        47.557    %
 lbfgs> steps:   7513    -169.7606955        0.3482966100E-01   63.55%  45.473         0.52817E-04        47.417    %
 lbfgs> steps:   7514    -169.7607663        0.3130539674E-01   63.53%  45.464         0.41734E-04        47.449    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7515    -169.7609195        0.2818566237E-01   63.49%  45.473         0.10353E-03        47.584    %
 lbfgs> steps:   7516    -169.7610396        0.2963105397E-01   63.40%  45.506         0.11574E-03        47.794    %
 lbfgs> steps:   7517    -169.7611030        0.2096790895E-01   63.41%  45.503         0.28184E-04        47.686    %
 lbfgs> steps:   7518    -169.7611524        0.2391506128E-01   63.46%  45.508         0.34746E-04        47.544    %
 lbfgs> steps:   7519    -169.7612255        0.2621660205E-01   63.57%  45.502         0.84155E-04        47.254    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7520    -169.7613237        0.4097531282E-01   63.78%  45.545         0.18069E-03        46.897    %
 lbfgs> steps:   7521    -169.7614529        0.2694626713E-01   63.83%  45.559         0.70671E-04        46.797    %
 lbfgs> steps:   7522    -169.7614868        0.2284995724E-01   63.83%  45.558         0.27528E-04        46.785    %
 lbfgs> steps:   7523    -169.7614985        0.2357362453E-01   63.82%  45.563         0.38763E-04        46.783    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3694822226E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7524    -169.7615460        0.2191650318E-01   63.85%  45.584         0.56616E-04        46.712    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7525    -169.7615981        0.1978508305E-01   63.89%  45.609         0.55543E-04        46.654    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7526    -169.7616691        0.2280769448E-01   63.95%  45.661         0.79232E-04        46.578    %
 lbfgs> steps:   7527    -169.7617808        0.2727468634E-01   64.01%  45.748         0.12301E-03        46.478    %
 lbfgs> steps:   7528    -169.7618798        0.2322718858E-01   64.05%  45.770         0.64332E-04        46.458    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.4547473509E-12    0.7105427358E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7529    -169.7619220        0.2477577529E-01   64.06%  45.754         0.56170E-04        46.504    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7530    -169.7619265        0.2076332642E-01   64.03%  45.718         0.57920E-04        46.560    %
 lbfgs> steps:   7531    -169.7619268        0.2113540279E-01   64.01%  45.696         0.56200E-04        46.606    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7532    -169.7619250        0.1641791513E-01   64.00%  45.683         0.35085E-04        46.631    %
 lbfgs> steps:   7533    -169.7619325        0.1587392500E-01   64.03%  45.696         0.27491E-04        46.646    %
 lbfgs> steps:   7534    -169.7619503        0.1419059834E-01   64.06%  45.714         0.19507E-04        46.652    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7535    -169.7619751        0.1478999208E-01   64.10%  45.750         0.27585E-04        46.665    %
 lbfgs> steps:   7536    -169.7620010        0.1467570780E-01   64.15%  45.794         0.27842E-04        46.693    %
 lbfgs> steps:   7537    -169.7620603        0.2082053143E-01   64.31%  45.945         0.83167E-04        46.801    %
 lbfgs> steps:   7538    -169.7620916        0.1903263182E-01   64.35%  45.984         0.29497E-04        46.845    %
 lbfgs> steps:   7539    -169.7621008        0.1615959634E-01   64.35%  45.991         0.15502E-04        46.862    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7540    -169.7620420        0.3834952016E-01   64.57%  46.271         0.17807E-03        47.151    %
 lbfgs> steps:   7541    -169.7620980        0.2060672996E-01   64.38%  46.053         0.11264E-03        46.954    %
 lbfgs> steps:   7542    -169.7621018        0.2035634261E-01   64.35%  46.015         0.39069E-04        46.905    %
 lbfgs> steps:   7543    -169.7621154        0.1229756332E-01   64.37%  46.032         0.17903E-04        46.927    %
 lbfgs> steps:   7544    -169.7620799        0.3432052496E-01   64.49%  46.188         0.10225E-03        47.087    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      484 WMINUS and WPLUS=    0.8526512829E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7545    -169.7621200        0.1791815163E-01   64.40%  46.083         0.62969E-04        46.984    %
 lbfgs> steps:   7546    -169.7620898        0.2317880295E-01   64.37%  46.056         0.25870E-04        46.961    %
 lbfgs> steps:   7547    -169.7621077        0.1358141721E-01   64.37%  46.064         0.12021E-04        46.971    %
 lbfgs> steps:   7548    -169.7619559        0.4966890522E-01   64.47%  46.205         0.10467E-03        47.117    %
 lbfgs> steps:   7549    -169.7621047        0.1844964286E-01   64.39%  46.102         0.67332E-04        47.017    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7550    -169.7620776        0.1943484631E-01   64.36%  46.075         0.26100E-04        46.994    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2557953849E-12    0.4547473509E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7551    -169.7620848        0.1306136580E-01   64.37%  46.084         0.11493E-04        47.005    %
 lbfgs> steps:   7552    -169.7619009        0.4996394686E-01   64.46%  46.217         0.12478E-03        47.154    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1705302566E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7553    -169.7620572        0.2055116823E-01   64.38%  46.120         0.70956E-04        47.053    %
 lbfgs> steps:   7554    -169.7620004        0.1898413544E-01   64.32%  46.070         0.43910E-04        47.011    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7555    -169.7619962        0.1365085048E-01   64.32%  46.080         0.24411E-04        47.027    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7556    -169.7618408        0.3631551007E-01   64.40%  46.188         0.16472E-03        47.172    %
 lbfgs> steps:   7557    -169.7618989        0.2044790782E-01   64.33%  46.115         0.53606E-04        47.091    %
 lbfgs> steps:   7558    -169.7617634        0.2258662910E-01   64.25%  46.047         0.81903E-04        47.036    %
 lbfgs> steps:   7559    -169.7617465        0.1688047248E-01   64.26%  46.055         0.37194E-04        47.057    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7560    -169.7617160        0.2386382023E-01   64.33%  46.115         0.67653E-04        47.134    %
 lbfgs> steps:   7561    -169.7616816        0.1709714335E-01   64.29%  46.085         0.30189E-04        47.108    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7562    -169.7615479        0.2179581167E-01   64.28%  46.069         0.84109E-04        47.105    %
 lbfgs> steps:   7563    -169.7615441        0.1614818877E-01   64.29%  46.075         0.15111E-04        47.113    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.5684341886E-13    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7564    -169.7609224        0.6567553522E-01   64.46%  46.184         0.26843E-03        47.280    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7565    -169.7613673        0.2538542517E-01   64.34%  46.091         0.15447E-03        47.151    %
tangent vector problem for image      488 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7566    -169.7614449        0.2051440043E-01   64.29%  46.053         0.75341E-04        47.089    %
 lbfgs> steps:   7567    -169.7614235        0.1267999732E-01   64.31%  46.065         0.27037E-04        47.104    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7568    -169.7613458        0.2441486074E-01   64.35%  46.091         0.54835E-04        47.139    %
 lbfgs> steps:   7569    -169.7613712        0.1809478685E-01   64.34%  46.080         0.22094E-04        47.117    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7570    -169.7613784        0.2276721442E-01   64.33%  46.068         0.71948E-04        47.053    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7571    -169.7613477        0.2267345508E-01   64.35%  46.069         0.22207E-04        47.037    %
 lbfgs> steps:   7572    -169.7612028        0.1616770357E-01   64.37%  46.068         0.85563E-04        46.964    %
 lbfgs> steps:   7573    -169.7610113        0.2469916726E-01   64.43%  46.105         0.99047E-04        46.976    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7574    -169.7610886        0.1433944951E-01   64.41%  46.089         0.37262E-04        46.965    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7575    -169.7610436        0.1865247213E-01   64.44%  46.105         0.23299E-04        46.961    %
 lbfgs> steps:   7576    -169.7610127        0.1254441243E-01   64.45%  46.109         0.19516E-04        46.962    %
 lbfgs> steps:   7577    -169.7607253        0.2724658615E-01   64.55%  46.169         0.13431E-03        46.983    %
 lbfgs> steps:   7578    -169.7608294        0.1697339423E-01   64.51%  46.143         0.48113E-04        46.964    %
 lbfgs> steps:   7579    -169.7607714        0.1857808267E-01   64.52%  46.139         0.28518E-04        46.931    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7580    -169.7607357        0.1421232481E-01   64.53%  46.144         0.18466E-04        46.930    %
 lbfgs> steps:   7581    -169.7602312        0.3713754788E-01   64.68%  46.223         0.19660E-03        46.942    %
 lbfgs> steps:   7582    -169.7604709        0.1805164269E-01   64.60%  46.172         0.95394E-04        46.901    %
 lbfgs> steps:   7583    -169.7605397        0.2088865168E-01   64.55%  46.148         0.61416E-04        46.864    %
 lbfgs> steps:   7584    -169.7604787        0.1438108299E-01   64.57%  46.155         0.31576E-04        46.864    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7585    -169.7600970        0.3037062671E-01   64.70%  46.222         0.15882E-03        46.889    %
 lbfgs> steps:   7586    -169.7602810        0.1737918826E-01   64.62%  46.181         0.82059E-04        46.854    %
 lbfgs> steps:   7587    -169.7603644        0.1924157377E-01   64.57%  46.156         0.72896E-04        46.811    %
 lbfgs> steps:   7588    -169.7602855        0.1283321758E-01   64.59%  46.164         0.37546E-04        46.810    %
 lbfgs> steps:   7589    -169.7597414        0.3144778866E-01   64.76%  46.249         0.22022E-03        46.832    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7590    -169.7599601        0.1957601117E-01   64.66%  46.200         0.10188E-03        46.785    %
 lbfgs> steps:   7591    -169.7599976        0.1908381888E-01   64.57%  46.163         0.95275E-04        46.697    %
 lbfgs> steps:   7592    -169.7598685        0.1208174338E-01   64.61%  46.176         0.63725E-04        46.702    %
 lbfgs> steps:   7593    -169.7596655        0.1627664893E-01   64.69%  46.213         0.95704E-04        46.726    %
 lbfgs> steps:   7594    -169.7593841        0.1752034251E-01   64.78%  46.255         0.11345E-03        46.730    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7595    -169.7592848        0.1808333108E-01   64.80%  46.268         0.36249E-04        46.722    %
 lbfgs> steps:   7596    -169.7586736        0.1624513731E-01   64.95%  46.365         0.22179E-03        46.678    %
 lbfgs> steps:   7597    -169.7585542        0.1493774117E-01   64.99%  46.389         0.44604E-04        46.675    %
 lbfgs> steps:   7598    -169.7577460        0.2612579706E-01   65.24%  46.585         0.28471E-03        46.649    %
 lbfgs> steps:   7599    -169.7582081        0.3053877797E-01   65.07%  46.456         0.17422E-03        46.636    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7600    -169.7602009        0.2981450337E-01   64.42%  46.048         0.76047E-03        46.697    %
 rwg> NEB coordinates were saved to xyz file "neb.7600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7600"
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7601    -169.7601686        0.4390310509E-01   64.42%  46.046         0.23079E-04        58.768    %
 lbfgs> steps:   7602    -169.7601796        0.4830786813E-01   64.37%  46.015         0.33515E-04        58.721    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7603    -169.7602035        0.4275386302E-01   64.37%  46.013         0.10888E-04        58.684    %
 lbfgs> steps:   7604    -169.7600499        0.5512723121E-01   64.38%  46.021         0.54249E-04        58.434    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7605    -169.7600721        0.5224015611E-01   64.29%  45.963         0.39008E-04        58.181    %
 lbfgs> steps:   7606    -169.7596692        0.6076415370E-01   63.03%  45.324         0.53527E-03        54.751    %
 lbfgs> steps:   7607    -169.7591531        0.8914865669E-01   62.46%  44.985         0.38703E-03        52.836    %
 lbfgs> steps:   7608    -169.7596426        0.5078734139E-01   62.44%  44.870         0.12369E-03        52.250    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.2842170943E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7609    -169.7600929        0.4906768391E-01   62.67%  44.831         0.13705E-03        51.853    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7610    -169.7603577        0.4586956416E-01   62.84%  44.758         0.15813E-03        51.180    %
 lbfgs> steps:   7611    -169.7606559        0.7554072987E-01   63.17%  44.736         0.34515E-03        49.973    %
 lbfgs> steps:   7612    -169.7611715        0.3385962843E-01   63.20%  44.724         0.58816E-04        49.932    %
 lbfgs> steps:   7613    -169.7613185        0.3443175983E-01   63.23%  44.746         0.78660E-04        50.087    %
 lbfgs> steps:   7614    -169.7615326        0.3131565314E-01   63.28%  44.795         0.79433E-04        50.128    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7615    -169.7619035        0.3888784092E-01   63.38%  44.967         0.16569E-03        49.978    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7616    -169.7621094        0.2863716567E-01   63.45%  44.980         0.47491E-04        49.868    %
 lbfgs> steps:   7617    -169.7623503        0.2907665024E-01   63.58%  45.018         0.78368E-04        49.670    %
 lbfgs> steps:   7618    -169.7626204        0.2935934282E-01   63.75%  45.069         0.10427E-03        49.441    %
 lbfgs> steps:   7619    -169.7628845        0.3874216495E-01   63.92%  45.150         0.11164E-03        49.232    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7620    -169.7629581        0.2544000540E-01   63.92%  45.140         0.25529E-04        49.259    %
 lbfgs> steps:   7621    -169.7630892        0.3120724435E-01   64.00%  45.189         0.81031E-04        49.239    %
 lbfgs> steps:   7622    -169.7631418        0.2301471678E-01   64.00%  45.193         0.20127E-04        49.252    %
 lbfgs> steps:   7623    -169.7632234        0.3007601783E-01   64.05%  45.239         0.59586E-04        49.269    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7624    -169.7632823        0.2482921391E-01   64.06%  45.254         0.21128E-04        49.267    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7625    -169.7634454        0.3439076397E-01   64.16%  45.378         0.12467E-03        49.264    %
 lbfgs> steps:   7626    -169.7635047        0.2418597820E-01   64.17%  45.371         0.17105E-04        49.271    %
 lbfgs> steps:   7627    -169.7635572        0.2509340290E-01   64.21%  45.384         0.34990E-04        49.291    %
 lbfgs> steps:   7628    -169.7636335        0.2351613288E-01   64.25%  45.426         0.38832E-04        49.303    %
 lbfgs> steps:   7629    -169.7639322        0.3283404083E-01   64.45%  45.695         0.21072E-03        49.374    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7630    -169.7639716        0.2571918322E-01   64.45%  45.632         0.54223E-04        49.388    %
 lbfgs> steps:   7631    -169.7639292        0.2125222096E-01   64.43%  45.554         0.67476E-04        49.389    %
 lbfgs> steps:   7632    -169.7639760        0.2378258524E-01   64.48%  45.575         0.44953E-04        49.416    %
 lbfgs> steps:   7633    -169.7640638        0.1654019651E-01   64.53%  45.622         0.33543E-04        49.439    %
 lbfgs> steps:   7634    -169.7643115        0.5325645206E-01   64.84%  45.957         0.20274E-03        49.561    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7635    -169.7642546        0.2507311875E-01   64.68%  45.763         0.11180E-03        49.501    %
 lbfgs> steps:   7636    -169.7641943        0.1922777029E-01   64.63%  45.697         0.41308E-04        49.478    %
 lbfgs> steps:   7637    -169.7642530        0.1445324270E-01   64.67%  45.733         0.23749E-04        49.495    %
 lbfgs> steps:   7638    -169.7633134        0.1710249489       65.73%  47.002         0.69915E-03        49.984    %
 lbfgs> steps:   7639    -169.7644786        0.3263703446E-01   64.87%  45.917         0.57951E-03        49.580    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7640    -169.7641818        0.2236427309E-01   64.63%  45.684         0.13908E-03        49.474    %
 lbfgs> steps:   7641    -169.7643210        0.1447011081E-01   64.72%  45.766         0.53693E-04        49.514    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2273736754E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7642    -169.7646348        0.4554973239E-01   65.06%  46.095         0.19736E-03        49.662    %
 lbfgs> steps:   7643    -169.7644988        0.2014270108E-01   64.87%  45.895         0.11572E-03        49.575    %
 lbfgs> steps:   7644    -169.7644571        0.2000781384E-01   64.84%  45.867         0.23993E-04        49.564    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7645    -169.7645131        0.1391571232E-01   64.88%  45.900         0.20809E-04        49.580    %
 lbfgs> steps:   7646    -169.7646677        0.2873000689E-01   65.03%  46.036         0.82720E-04        49.647    %
 lbfgs> steps:   7647    -169.7646088        0.1885562811E-01   64.97%  45.974         0.37914E-04        49.618    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.3126388037E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7648    -169.7645609        0.1866949661E-01   64.95%  45.952         0.40155E-04        49.600    %
 lbfgs> steps:   7649    -169.7645888        0.1357544239E-01   64.97%  45.970         0.17773E-04        49.606    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7650    -169.7647062        0.3551295822E-01   65.14%  46.125         0.11945E-03        49.675    %
 lbfgs> steps:   7651    -169.7646888        0.2012724961E-01   65.07%  46.066         0.37648E-04        49.642    %
 lbfgs> steps:   7652    -169.7646798        0.1870357631E-01   65.06%  46.058         0.20785E-04        49.638    %
 lbfgs> steps:   7653    -169.7647274        0.1400085751E-01   65.10%  46.092         0.27251E-04        49.656    %
 lbfgs> steps:   7654    -169.7648558        0.3114273235E-01   65.26%  46.240         0.11308E-03        49.730    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7655    -169.7648274        0.2132996731E-01   65.20%  46.187         0.32308E-04        49.704    %
 lbfgs> steps:   7656    -169.7648018        0.1648701731E-01   65.16%  46.152         0.21188E-04        49.683    %
 lbfgs> steps:   7657    -169.7648143        0.1402539406E-01   65.17%  46.159         0.27192E-04        49.683    %
 lbfgs> steps:   7658    -169.7649529        0.2617951298E-01   65.30%  46.338         0.24036E-03        49.720    %
 lbfgs> steps:   7659    -169.7649574        0.1997667758E-01   65.29%  46.300         0.51634E-04        49.713    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7660    -169.7649888        0.1708280586E-01   65.31%  46.316         0.25331E-04        49.715    %
 lbfgs> steps:   7661    -169.7650616        0.2217038069E-01   65.39%  46.385         0.66690E-04        49.732    %
 lbfgs> steps:   7662    -169.7651331        0.2251369976E-01   65.45%  46.450         0.65184E-04        49.738    %
 lbfgs> steps:   7663    -169.7652684        0.2453011896E-01   65.57%  46.620         0.14298E-03        49.730    %
 lbfgs> steps:   7664    -169.7653755        0.3059630720E-01   65.66%  46.725         0.84608E-04        49.724    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7665    -169.7653869        0.2348055423E-01   65.64%  46.644         0.62353E-04        49.746    %
 lbfgs> steps:   7666    -169.7654502        0.2997792456E-01   65.69%  46.640         0.67773E-04        49.774    %
 lbfgs> steps:   7667    -169.7654538        0.1844723557E-01   65.67%  46.601         0.32577E-04        49.778    %
 lbfgs> steps:   7668    -169.7654800        0.3241493259E-01   65.71%  46.644         0.41505E-04        49.788    %
 lbfgs> steps:   7669    -169.7655071        0.1890239989E-01   65.70%  46.624         0.20633E-04        49.786    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7670    -169.7655386        0.2306587993E-01   65.72%  46.640         0.22692E-04        49.795    %
 lbfgs> steps:   7671    -169.7655648        0.1677440981E-01   65.73%  46.643         0.10716E-04        49.798    %
 lbfgs> steps:   7672    -169.7656490        0.2964346616E-01   65.81%  46.707         0.68992E-04        49.835    %
 lbfgs> steps:   7673    -169.7656975        0.2081153753E-01   65.80%  46.706         0.16115E-04        49.834    %
 lbfgs> steps:   7674    -169.7657721        0.2798229021E-01   65.83%  46.731         0.59449E-04        49.847    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2557953849E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7675    -169.7658193        0.1969072159E-01   65.84%  46.742         0.18643E-04        49.853    %
 lbfgs> steps:   7676    -169.7659524        0.3765419382E-01   65.92%  46.853         0.13256E-03        49.892    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.3410605132E-12    0.3126388037E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7677    -169.7659467        0.1857524883E-01   65.87%  46.784         0.58387E-04        49.872    %
 lbfgs> steps:   7678    -169.7658834        0.2373362573E-01   65.86%  46.749         0.54441E-04        49.873    %
 lbfgs> steps:   7679    -169.7659087        0.1685197531E-01   65.87%  46.754         0.91363E-05        49.877    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7680    -169.7659553        0.3623082513E-01   65.94%  46.816         0.58123E-04        49.916    %
 lbfgs> steps:   7681    -169.7659362        0.1881018424E-01   65.90%  46.766         0.52214E-04        49.898    %
 lbfgs> steps:   7682    -169.7659085        0.1865196806E-01   65.89%  46.752         0.23908E-04        49.899    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7683    -169.7659312        0.1222051141E-01   65.90%  46.760         0.97800E-05        49.904    %
 lbfgs> steps:   7684    -169.7659986        0.2814060005E-01   65.95%  46.815         0.49764E-04        49.939    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7685    -169.7659752        0.1682178317E-01   65.93%  46.787         0.30587E-04        49.929    %
 lbfgs> steps:   7686    -169.7659435        0.1736058964E-01   65.93%  46.781         0.34295E-04        49.939    %
 lbfgs> steps:   7687    -169.7659592        0.1452285604E-01   65.94%  46.790         0.88813E-05        49.950    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7688    -169.7660710        0.3422741110E-01   66.07%  46.942         0.11282E-03        50.084    %
 lbfgs> steps:   7689    -169.7660197        0.1832395293E-01   66.00%  46.871         0.54513E-04        50.040    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7690    -169.7659580        0.2204473567E-01   65.97%  46.823         0.39998E-04        50.006    %
 lbfgs> steps:   7691    -169.7659912        0.1420228292E-01   65.98%  46.836         0.12538E-04        50.016    %
 lbfgs> steps:   7692    -169.7660367        0.4999682845E-01   66.11%  46.979         0.10447E-03        50.112    %
 lbfgs> steps:   7693    -169.7660419        0.1743141078E-01   66.01%  46.864         0.81239E-04        50.036    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7694    -169.7660017        0.1723166539E-01   65.99%  46.837         0.25750E-04        50.019    %
tangent vector problem for image       15 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7695    -169.7660281        0.1084296886E-01   66.00%  46.851         0.12031E-04        50.030    %
 lbfgs> steps:   7696    -169.7660972        0.2663682726E-01   66.07%  46.919         0.46708E-04        50.080    %
 lbfgs> steps:   7697    -169.7660666        0.1485978343E-01   66.03%  46.881         0.29098E-04        50.054    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7698    -169.7660459        0.1491661984E-01   66.03%  46.873         0.20398E-04        50.052    %
 lbfgs> steps:   7699    -169.7660659        0.1075028240E-01   66.04%  46.886         0.90359E-05        50.062    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7700    -169.7661814        0.2823985966E-01   66.15%  47.000         0.71316E-04        50.158    %
 rwg> NEB coordinates were saved to xyz file "neb.7700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7700"
 lbfgs> steps:   7701    -169.7661472        0.2871336672E-01   66.11%  46.956         0.29792E-04        55.695    %
 lbfgs> steps:   7702    -169.7659396        0.3958200395E-01   65.98%  46.865         0.84168E-04        55.500    %
 lbfgs> steps:   7703    -169.7660266        0.3106561573E-01   66.01%  46.887         0.28908E-04        55.510    %
 lbfgs> steps:   7704    -169.7661720        0.5166800919E-01   66.17%  47.069         0.14860E-03        55.568    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7705    -169.7660718        0.3123701303E-01   66.00%  46.904         0.11007E-03        55.346    %
 lbfgs> steps:   7706    -169.7659468        0.3612250628E-01   65.90%  46.861         0.56095E-04        54.896    %
 lbfgs> steps:   7707    -169.7658866        0.3705470813E-01   65.83%  46.842         0.46084E-04        54.434    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      483 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7708    -169.7652882        0.6878465910E-01   65.95%  46.784         0.52842E-03        53.504    %
 lbfgs> steps:   7709    -169.7653723        0.5598449137E-01   65.94%  46.770         0.27108E-04        53.570    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7710    -169.7654790        0.3388582839E-01   65.85%  46.741         0.53971E-04        53.195    %
 lbfgs> steps:   7711    -169.7655459        0.3323362334E-01   65.73%  46.728         0.11423E-03        52.225    %
 lbfgs> steps:   7712    -169.7655540        0.2507175395E-01   65.70%  46.713         0.32262E-04        51.990    %
 lbfgs> steps:   7713    -169.7655547        0.2642101822E-01   65.63%  46.704         0.42691E-04        51.631    %
 lbfgs> steps:   7714    -169.7654572        0.3282048535E-01   65.50%  46.670         0.12055E-03        51.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7715    -169.7653275        0.3886399083E-01   65.48%  46.642         0.18684E-03        51.534    %
 lbfgs> steps:   7716    -169.7653316        0.3019844423E-01   65.56%  46.633         0.14479E-03        51.715    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.8526512829E-13    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7717    -169.7653626        0.2763958342E-01   65.62%  46.618         0.44542E-04        51.457    %
 lbfgs> steps:   7718    -169.7653796        0.2637838698E-01   65.68%  46.605         0.39915E-04        51.252    %
 lbfgs> steps:   7719    -169.7653878        0.2687001044E-01   65.82%  46.588         0.13132E-03        51.393    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7720    -169.7653700        0.3378950742E-01   65.87%  46.572         0.73110E-04        51.545    %
 lbfgs> steps:   7721    -169.7654023        0.2658230064E-01   65.84%  46.549         0.23490E-04        51.355    %
 lbfgs> steps:   7722    -169.7653132        0.3717097197E-01   65.75%  46.491         0.11006E-03        50.812    %
 lbfgs> steps:   7723    -169.7653429        0.2625097395E-01   65.71%  46.465         0.51149E-04        50.859    %
 lbfgs> steps:   7724    -169.7653059        0.2901550293E-01   65.63%  46.425         0.85916E-04        50.941    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7725    -169.7652617        0.2827842214E-01   65.51%  46.397         0.79221E-04        50.859    %
 lbfgs> steps:   7726    -169.7649515        0.4397280297E-01   64.93%  46.344         0.34659E-03        51.107    %
 lbfgs> steps:   7727    -169.7651358        0.2816690606E-01   65.09%  46.308         0.90701E-04        50.796    %
 lbfgs> steps:   7728    -169.7652295        0.2279741645E-01   65.26%  46.299         0.97490E-04        50.607    %
 lbfgs> steps:   7729    -169.7653220        0.2228835033E-01   65.39%  46.334         0.12075E-03        50.502    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7730    -169.7653105        0.1934135295E-01   65.32%  46.320         0.61859E-04        50.509    %
 lbfgs> steps:   7731    -169.7652940        0.1888872639E-01   65.26%  46.313         0.52549E-04        50.514    %
 lbfgs> steps:   7732    -169.7651856        0.2609384008E-01   65.12%  46.327         0.24191E-03        50.584    %
 lbfgs> steps:   7733    -169.7651280        0.4259146438E-01   65.12%  46.364         0.98118E-04        50.564    %
 lbfgs> steps:   7734    -169.7652448        0.2375255038E-01   65.14%  46.342         0.69808E-04        50.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7735    -169.7652635        0.2501284667E-01   65.16%  46.340         0.39028E-04        50.451    %
 lbfgs> steps:   7736    -169.7652788        0.1874935686E-01   65.16%  46.343         0.22645E-04        50.433    %
 lbfgs> steps:   7737    -169.7652709        0.2717701598E-01   65.15%  46.378         0.81447E-04        50.373    %
 lbfgs> steps:   7738    -169.7652921        0.2072151327E-01   65.15%  46.370         0.26172E-04        50.330    %
 lbfgs> steps:   7739    -169.7652896        0.2857628734E-01   65.17%  46.358         0.64009E-04        50.256    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7740    -169.7653117        0.2315415321E-01   65.16%  46.355         0.13193E-04        50.249    %
 lbfgs> steps:   7741    -169.7653143        0.2511583472E-01   65.15%  46.343         0.48017E-04        50.219    %
 lbfgs> steps:   7742    -169.7653232        0.2055749548E-01   65.14%  46.335         0.31078E-04        50.186    %
 lbfgs> steps:   7743    -169.7653163        0.2623465637E-01   65.12%  46.334         0.69348E-04        50.141    %
 lbfgs> steps:   7744    -169.7653360        0.2012303555E-01   65.12%  46.331         0.21954E-04        50.128    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7745    -169.7653090        0.3531706570E-01   65.15%  46.345         0.78888E-04        50.130    %
 lbfgs> steps:   7746    -169.7653577        0.2537894924E-01   65.16%  46.335         0.18994E-04        50.140    %
 lbfgs> steps:   7747    -169.7653438        0.2856271050E-01   65.16%  46.304         0.67955E-04        50.185    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7748    -169.7653707        0.1852406917E-01   65.15%  46.305         0.19456E-04        50.179    %
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7749    -169.7653681        0.2015874273E-01   65.16%  46.312         0.24306E-04        50.179    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7750    -169.7653675        0.1604319995E-01   65.15%  46.309         0.20466E-04        50.190    %
 lbfgs> steps:   7751    -169.7653525        0.2206674331E-01   65.17%  46.330         0.45073E-04        50.217    %
 lbfgs> steps:   7752    -169.7653628        0.1562222817E-01   65.18%  46.334         0.97562E-05        50.213    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-12    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7753    -169.7653465        0.2719083073E-01   65.24%  46.376         0.42420E-04        50.216    %
 lbfgs> steps:   7754    -169.7653611        0.1872998193E-01   65.23%  46.365         0.10319E-04        50.210    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7755    -169.7653307        0.2349164365E-01   65.23%  46.369         0.33594E-04        50.200    %
 lbfgs> steps:   7756    -169.7653392        0.1746400879E-01   65.24%  46.378         0.16128E-04        50.197    %
 lbfgs> steps:   7757    -169.7652881        0.2886393264E-01   65.28%  46.437         0.71259E-04        50.197    %
 lbfgs> steps:   7758    -169.7653029        0.1931478128E-01   65.27%  46.426         0.15705E-04        50.185    %
 lbfgs> steps:   7759    -169.7652612        0.2460834840E-01   65.26%  46.432         0.39642E-04        50.167    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7760    -169.7652724        0.1741601113E-01   65.26%  46.438         0.14042E-04        50.165    %
 lbfgs> steps:   7761    -169.7651759        0.3683385838E-01   65.31%  46.509         0.92320E-04        50.161    %
 lbfgs> steps:   7762    -169.7652359        0.2125753735E-01   65.28%  46.473         0.28460E-04        50.144    %
tangent vector problem for image        7 WMINUS and WPLUS=     0.000000000        0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7763    -169.7652307        0.2298582094E-01   65.26%  46.444         0.27573E-04        50.131    %
 lbfgs> steps:   7764    -169.7652362        0.1760806007E-01   65.27%  46.449         0.15903E-04        50.127    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7765    -169.7651199        0.4091064093E-01   65.34%  46.529         0.12582E-03        50.124    %
 lbfgs> steps:   7766    -169.7652000        0.2312712810E-01   65.29%  46.475         0.43377E-04        50.104    %
 lbfgs> steps:   7767    -169.7651770        0.2366446562E-01   65.22%  46.418         0.48274E-04        50.083    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7768    -169.7651833        0.1703384782E-01   65.23%  46.425         0.16915E-04        50.077    %
 lbfgs> steps:   7769    -169.7650221        0.4793208249E-01   65.31%  46.520         0.12335E-03        50.087    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7770    -169.7651593        0.2121225095E-01   65.24%  46.445         0.75963E-04        50.065    %
 lbfgs> steps:   7771    -169.7651508        0.2108696563E-01   65.20%  46.403         0.45868E-04        50.061    %
 lbfgs> steps:   7772    -169.7651547        0.1504193312E-01   65.21%  46.411         0.16601E-04        50.056    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7773    -169.7649962        0.4664245096E-01   65.31%  46.515         0.13999E-03        50.080    %
 lbfgs> steps:   7774    -169.7651257        0.2232561483E-01   65.23%  46.437         0.84941E-04        50.059    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7775    -169.7651130        0.1780049530E-01   65.17%  46.384         0.59156E-04        50.052    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7776    -169.7651106        0.1235409054E-01   65.18%  46.399         0.26103E-04        50.050    %
 lbfgs> steps:   7777    -169.7650290        0.3286686521E-01   65.28%  46.497         0.13012E-03        50.055    %
 lbfgs> steps:   7778    -169.7650703        0.2095328948E-01   65.22%  46.443         0.57465E-04        50.045    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.2842170943E-12    0.4263256415E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7779    -169.7650470        0.1992684157E-01   65.16%  46.393         0.62872E-04        50.042    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7780    -169.7650482        0.1365005737E-01   65.17%  46.406         0.21585E-04        50.040    %
 lbfgs> steps:   7781    -169.7643685        0.8758091757E-01   65.45%  46.687         0.35003E-03        50.146    %
 lbfgs> steps:   7782    -169.7649943        0.2417169839E-01   65.22%  46.447         0.27660E-03        50.045    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.1705302566E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7783    -169.7649934        0.1828695044E-01   65.13%  46.381         0.80679E-04        50.036    %
 lbfgs> steps:   7784    -169.7649935        0.1292836369E-01   65.17%  46.408         0.42871E-04        50.037    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.5684341886E-13    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      498 WMINUS and WPLUS=    0.5684341886E-13    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7785    -169.7649748        0.2000612912E-01   65.24%  46.462         0.66906E-04        50.051    %
 lbfgs> steps:   7786    -169.7649646        0.1617235439E-01   65.24%  46.460         0.13935E-04        50.053    %
 lbfgs> steps:   7787    -169.7646395        0.4205471803E-01   65.30%  46.594         0.24133E-03        50.072    %
 lbfgs> steps:   7788    -169.7648369        0.2311265129E-01   65.26%  46.497         0.12505E-03        50.062    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2557953849E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7789    -169.7648455        0.2271891731E-01   65.22%  46.453         0.41216E-04        50.046    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7790    -169.7648437        0.1378382053E-01   65.23%  46.461         0.16285E-04        50.047    %
 lbfgs> steps:   7791    -169.7646959        0.3532912355E-01   65.27%  46.544         0.10872E-03        50.064    %
 lbfgs> steps:   7792    -169.7648091        0.1779949507E-01   65.24%  46.482         0.73881E-04        50.054    %
 lbfgs> steps:   7793    -169.7648301        0.1855847367E-01   65.24%  46.458         0.39203E-04        50.060    %
 lbfgs> steps:   7794    -169.7648270        0.1420901922E-01   65.24%  46.462         0.92842E-05        50.063    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7795    -169.7646223        0.4273665367E-01   65.32%  46.551         0.12922E-03        50.111    %
 lbfgs> steps:   7796    -169.7647599        0.2254122809E-01   65.27%  46.489         0.78179E-04        50.096    %
 lbfgs> steps:   7797    -169.7647792        0.1887295974E-01   65.23%  46.446         0.66408E-04        50.084    %
 lbfgs> steps:   7798    -169.7647625        0.1247974582E-01   65.25%  46.464         0.35366E-04        50.093    %
tangent vector problem for image       15 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7799    -169.7647178        0.1960769455E-01   65.29%  46.502         0.51647E-04        50.114    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7800    -169.7646918        0.1754748699E-01   65.30%  46.509         0.24280E-04        50.122    %
 rwg> NEB coordinates were saved to xyz file "neb.7800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7800"
 lbfgs> steps:   7801    -169.7645777        0.2584051659E-01   65.34%  46.549         0.97569E-04        54.830    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7802    -169.7642894        0.3680447345E-01   65.39%  46.655         0.20273E-03        54.786    %
 lbfgs> steps:   7803    -169.7642818        0.3220097196E-01   65.33%  46.621         0.30943E-04        54.675    %
 lbfgs> steps:   7804    -169.7641658        0.3492629633E-01   65.21%  46.577         0.75176E-04        54.378    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7805    -169.7640322        0.3942491874E-01   64.91%  46.465         0.12884E-03        53.675    %
 lbfgs> steps:   7806    -169.7640665        0.5080816030E-01   64.24%  46.222         0.39118E-03        52.104    %
 lbfgs> steps:   7807    -169.7644595        0.4552795582E-01   64.07%  46.130         0.26129E-03        51.401    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7808    -169.7650208        0.4216873420E-01   64.29%  46.151         0.22725E-03        51.372    %
 lbfgs> steps:   7809    -169.7653138        0.4213812478E-01   64.58%  46.318         0.22776E-03        51.828    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7810    -169.7652869        0.4175784954E-01   64.73%  46.345         0.17575E-03        52.057    %
 lbfgs> steps:   7811    -169.7651198        0.3684962386E-01   64.74%  46.211         0.16859E-03        52.029    %
 lbfgs> steps:   7812    -169.7646813        0.5065793811E-01   64.56%  46.086         0.19220E-03        51.491    %
 lbfgs> steps:   7813    -169.7649220        0.2278386778E-01   64.60%  46.086         0.67839E-04        51.493    %
 lbfgs> steps:   7814    -169.7650738        0.2339836007E-01   64.70%  46.146         0.83549E-04        51.580    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7815    -169.7650731        0.1712919962E-01   64.71%  46.152         0.20078E-04        51.456    %
 lbfgs> steps:   7816    -169.7650595        0.2915457327E-01   64.80%  46.216         0.68101E-04        51.123    %
 lbfgs> steps:   7817    -169.7648955        0.3786167743E-01   64.87%  46.201         0.93493E-04        50.725    %
 lbfgs> steps:   7818    -169.7645183        0.4886922029E-01   65.13%  46.242         0.25018E-03        50.174    %
 lbfgs> steps:   7819    -169.7645614        0.3003717575E-01   65.12%  46.212         0.48132E-04        50.102    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7820    -169.7645255        0.2685235667E-01   65.11%  46.188         0.46676E-04        50.018    %
 lbfgs> steps:   7821    -169.7645652        0.2238873311E-01   65.09%  46.180         0.21260E-04        49.976    %
 lbfgs> steps:   7822    -169.7645557        0.2589268917E-01   65.08%  46.180         0.70791E-04        49.836    %
 lbfgs> steps:   7823    -169.7645280        0.2118313604E-01   65.06%  46.170         0.50806E-04        49.730    %
 lbfgs> steps:   7824    -169.7644872        0.2081784970E-01   65.03%  46.169         0.62553E-04        49.618    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7825    -169.7644815        0.1813149918E-01   65.03%  46.175         0.27307E-04        49.582    %
 lbfgs> steps:   7826    -169.7644544        0.2323571534E-01   65.09%  46.223         0.92575E-04        49.519    %
 lbfgs> steps:   7827    -169.7644681        0.1991581069E-01   65.10%  46.232         0.25385E-04        49.505    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1136868377E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      487 WMINUS and WPLUS=    0.1136868377E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7828    -169.7645014        0.2354652209E-01   65.09%  46.257         0.58236E-04        49.503    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7829    -169.7645256        0.2079061839E-01   65.06%  46.264         0.29253E-04        49.492    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7830    -169.7645423        0.1802255657E-01   65.04%  46.267         0.20953E-04        49.484    %
 lbfgs> steps:   7831    -169.7645562        0.1821576729E-01   65.03%  46.279         0.19126E-04        49.482    %
 lbfgs> steps:   7832    -169.7645814        0.1735782894E-01   65.03%  46.302         0.31716E-04        49.485    %
 lbfgs> steps:   7833    -169.7646107        0.2382366159E-01   65.05%  46.360         0.53879E-04        49.499    %
 lbfgs> steps:   7834    -169.7646314        0.1797365913E-01   65.07%  46.361         0.17547E-04        49.505    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7835    -169.7646465        0.1818738185E-01   65.10%  46.378         0.25927E-04        49.519    %
 lbfgs> steps:   7836    -169.7646552        0.1569104067E-01   65.12%  46.390         0.22618E-04        49.530    %
 lbfgs> steps:   7837    -169.7646706        0.1567932980E-01   65.15%  46.423         0.26417E-04        49.547    %
 lbfgs> steps:   7838    -169.7646935        0.1657857098E-01   65.19%  46.466         0.26195E-04        49.570    %
 lbfgs> steps:   7839    -169.7647525        0.2224881205E-01   65.29%  46.600         0.74619E-04        49.638    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7840    -169.7647966        0.2372716109E-01   65.34%  46.647         0.36476E-04        49.673    %
 lbfgs> steps:   7841    -169.7648026        0.2021744759E-01   65.32%  46.606         0.28971E-04        49.661    %
 lbfgs> steps:   7842    -169.7648157        0.1896156557E-01   65.32%  46.597         0.37764E-04        49.652    %
 lbfgs> steps:   7843    -169.7648360        0.1483280901E-01   65.34%  46.622         0.16805E-04        49.664    %
 lbfgs> steps:   7844    -169.7648746        0.2372850191E-01   65.41%  46.706         0.46259E-04        49.708    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7845    -169.7648764        0.1732491607E-01   65.39%  46.688         0.14206E-04        49.694    %
 lbfgs> steps:   7846    -169.7648829        0.2061415287E-01   65.38%  46.715         0.44253E-04        49.695    %
 lbfgs> steps:   7847    -169.7649035        0.1709980074E-01   65.40%  46.737         0.16503E-04        49.706    %
 lbfgs> steps:   7848    -169.7649540        0.3351711892E-01   65.54%  46.908         0.11330E-03        49.811    %
 lbfgs> steps:   7849    -169.7649752        0.2153020644E-01   65.50%  46.874         0.21852E-04        49.779    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7850    -169.7649755        0.2166487740E-01   65.48%  46.887         0.45277E-04        49.769    %
 lbfgs> steps:   7851    -169.7650064        0.1466546144E-01   65.51%  46.924         0.28748E-04        49.794    %
 lbfgs> steps:   7852    -169.7650485        0.3275193717E-01   65.64%  47.078         0.11837E-03        49.917    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7853    -169.7650517        0.2060682605E-01   65.57%  47.009         0.34877E-04        49.857    %
 lbfgs> steps:   7854    -169.7650115        0.2362206540E-01   65.50%  46.926         0.50314E-04        49.798    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7855    -169.7650253        0.1920435712E-01   65.51%  46.932         0.70561E-05        49.804    %
 lbfgs> steps:   7856    -169.7643955        0.1038765930       65.81%  47.242         0.19528E-03        50.037    %
 lbfgs> steps:   7857    -169.7650447        0.2133065013E-01   65.54%  46.950         0.16741E-03        49.827    %
 lbfgs> steps:   7858    -169.7650122        0.1900609406E-01   65.49%  46.895         0.34686E-04        49.788    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.4831690603E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7859    -169.7650314        0.1142367401E-01   65.51%  46.918         0.14438E-04        49.803    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7860    -169.7650319        0.3566968378E-01   65.62%  47.027         0.62663E-04        49.874    %
 lbfgs> steps:   7861    -169.7650453        0.1726014272E-01   65.55%  46.952         0.42887E-04        49.821    %
 lbfgs> steps:   7862    -169.7650279        0.1817475502E-01   65.53%  46.935         0.17201E-04        49.801    %
 lbfgs> steps:   7863    -169.7650388        0.1088229839E-01   65.54%  46.945         0.76975E-05        49.807    %
 lbfgs> steps:   7864    -169.7649937        0.4408905045E-01   65.65%  47.062         0.71585E-04        49.887    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7865    -169.7650508        0.1800980395E-01   65.58%  46.980         0.51753E-04        49.824    %
 lbfgs> steps:   7866    -169.7650190        0.1950208304E-01   65.55%  46.954         0.28619E-04        49.788    %
 lbfgs> steps:   7867    -169.7650333        0.1245884098E-01   65.56%  46.966         0.94462E-05        49.797    %
 lbfgs> steps:   7868    -169.7644354        0.1000675401       65.79%  47.231         0.17151E-03        49.992    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7869    -169.7650434        0.2186369293E-01   65.60%  47.007         0.14492E-03        49.815    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7870    -169.7649846        0.2326784199E-01   65.54%  46.950         0.45132E-04        49.757    %
 lbfgs> steps:   7871    -169.7650163        0.1227074961E-01   65.56%  46.972         0.18810E-04        49.777    %
 lbfgs> steps:   7872    -169.7642235        0.1127032641       65.83%  47.293         0.23040E-03        50.083    %
 lbfgs> steps:   7873    -169.7650414        0.2242471900E-01   65.60%  47.017         0.19524E-03        49.817    %
 lbfgs> steps:   7874    -169.7649820        0.2314366705E-01   65.55%  46.957         0.44763E-04        49.761    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7875    -169.7650138        0.1144648827E-01   65.57%  46.978         0.17870E-04        49.781    %
 lbfgs> steps:   7876    -169.7647935        0.7179034746E-01   65.74%  47.171         0.14022E-03        49.964    %
 lbfgs> steps:   7877    -169.7650366        0.1986712167E-01   65.60%  47.013         0.11422E-03        49.811    %
 lbfgs> steps:   7878    -169.7649824        0.2337515374E-01   65.55%  46.970         0.36537E-04        49.768    %
 lbfgs> steps:   7879    -169.7650122        0.1178340041E-01   65.57%  46.985         0.15404E-04        49.783    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7880    -169.7648890        0.6004884868E-01   65.70%  47.126         0.10740E-03        49.921    %
 lbfgs> steps:   7881    -169.7650327        0.1896021618E-01   65.60%  47.013         0.84876E-04        49.809    %
 lbfgs> steps:   7882    -169.7649869        0.2257065074E-01   65.56%  46.980         0.30627E-04        49.777    %
 lbfgs> steps:   7883    -169.7650127        0.1104862368E-01   65.58%  46.993         0.13615E-04        49.789    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7884    -169.7650130        0.3723563414E-01   65.65%  47.065         0.57456E-04        49.857    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.3126388037E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7885    -169.7650282        0.1560190407E-01   65.59%  47.012         0.41882E-04        49.808    %
 lbfgs> steps:   7886    -169.7650044        0.1854968621E-01   65.58%  46.999         0.18429E-04        49.795    %
 lbfgs> steps:   7887    -169.7650189        0.1008081759E-01   65.59%  47.006         0.89620E-05        49.802    %
 lbfgs> steps:   7888    -169.7650387        0.2277987956E-01   65.62%  47.037         0.24720E-04        49.832    %
 lbfgs> steps:   7889    -169.7650287        0.1175555453E-01   65.60%  47.019         0.16659E-04        49.815    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7890    -169.7650242        0.1099504170E-01   65.61%  47.021         0.68784E-05        49.818    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7891    -169.7650276        0.1087517333E-01   65.62%  47.030         0.51345E-05        49.828    %
 Search direction has positive projection onto gradient - reversing step
 lbfgs> steps:   7892    -169.7650853        0.2103612325E-01   65.87%  47.245         0.11479E-03        50.062    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.5684341886E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7893    -169.7651282        0.2621261826E-01   65.98%  47.336         0.60063E-04        50.155    %
 lbfgs> steps:   7894    -169.7651151        0.1623759863E-01   65.87%  47.246         0.44585E-04        50.057    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7895    -169.7651018        0.2263729017E-01   65.89%  47.261         0.19762E-04        50.077    %
 lbfgs> steps:   7896    -169.7651118        0.1286753608E-01   65.88%  47.254         0.76666E-05        50.067    %
 lbfgs> steps:   7897    -169.7650601        0.4062687196E-01   65.95%  47.322         0.43151E-04        50.133    %
 lbfgs> steps:   7898    -169.7651159        0.1586298620E-01   65.90%  47.274         0.30367E-04        50.086    %
 lbfgs> steps:   7899    -169.7650860        0.2435073987E-01   65.90%  47.272         0.19933E-04        50.084    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7900    -169.7651039        0.1557320574E-01   65.90%  47.272         0.76143E-05        50.081    %
 rwg> NEB coordinates were saved to xyz file "neb.7900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.7900"
 lbfgs> steps:   7901    -169.7650986        0.3021598966E-01   65.92%  47.296         0.21570E-04        52.319    %
 lbfgs> steps:   7902    -169.7651058        0.2106209371E-01   65.91%  47.283         0.12452E-04        52.275    %
 lbfgs> steps:   7903    -169.7650554        0.2945354454E-01   65.88%  47.284         0.27454E-04        52.037    %
 lbfgs> steps:   7904    -169.7650429        0.2652001983E-01   65.86%  47.285         0.19166E-04        51.794    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7905    -169.7645835        0.5054985146E-01   66.19%  47.382         0.36919E-03        50.647    %
 lbfgs> steps:   7906    -169.7647096        0.3214375398E-01   65.87%  47.249         0.11788E-03        49.712    %
 lbfgs> steps:   7907    -169.7647859        0.2386469544E-01   65.76%  47.215         0.63423E-04        49.691    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7908    -169.7647978        0.2006999889E-01   65.73%  47.204         0.18125E-04        49.696    %
 lbfgs> steps:   7909    -169.7648063        0.1910898320E-01   65.69%  47.189         0.28751E-04        49.746    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7910    -169.7647938        0.1903661459E-01   65.70%  47.191         0.15343E-04        49.622    %
 lbfgs> steps:   7911    -169.7647734        0.2050491923E-01   65.69%  47.186         0.25220E-04        49.514    %
 lbfgs> steps:   7912    -169.7647401        0.2459201027E-01   65.70%  47.184         0.42012E-04        49.362    %
 lbfgs> steps:   7913    -169.7646733        0.2603288867E-01   65.74%  47.180         0.76800E-04        48.994    %
 lbfgs> steps:   7914    -169.7645728        0.2380065534E-01   65.84%  47.160         0.10502E-03        48.582    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7915    -169.7645680        0.1939943134E-01   65.84%  47.141         0.21081E-04        48.470    %
 lbfgs> steps:   7916    -169.7645839        0.1876522272E-01   65.82%  47.128         0.35567E-04        48.489    %
 lbfgs> steps:   7917    -169.7645523        0.1610047494E-01   65.83%  47.106         0.36033E-04        48.428    %
 lbfgs> steps:   7918    -169.7645078        0.1572575187E-01   65.87%  47.093         0.43065E-04        48.330    %
 lbfgs> steps:   7919    -169.7644890        0.1349826735E-01   65.89%  47.091         0.21397E-04        48.312    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7920    -169.7644196        0.2083537186E-01   65.98%  47.103         0.74014E-04        48.350    %
 lbfgs> steps:   7921    -169.7643931        0.1686554917E-01   66.00%  47.098         0.29893E-04        48.383    %
 lbfgs> steps:   7922    -169.7643257        0.1922633677E-01   66.05%  47.101         0.65041E-04        48.444    %
 lbfgs> steps:   7923    -169.7642905        0.1751065484E-01   66.08%  47.107         0.39803E-04        48.457    %
 lbfgs> steps:   7924    -169.7641633        0.1857959833E-01   66.23%  47.136         0.13455E-03        48.489    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7925    -169.7641440        0.1959511867E-01   66.24%  47.147         0.29291E-04        48.444    %
 lbfgs> steps:   7926    -169.7641945        0.1977980046E-01   66.13%  47.141         0.57182E-04        48.342    %
 lbfgs> steps:   7927    -169.7642219        0.2083243563E-01   66.02%  47.144         0.59222E-04        48.290    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7928    -169.7642136        0.1597092366E-01   66.00%  47.145         0.19048E-04        48.284    %
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7929    -169.7641826        0.1568421404E-01   66.03%  47.152         0.31161E-04        48.307    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7930    -169.7640928        0.1536338262E-01   66.08%  47.180         0.83608E-04        48.373    %
 lbfgs> steps:   7931    -169.7639063        0.2049746284E-01   66.15%  47.259         0.16461E-03        48.654    %
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7932    -169.7638386        0.2597629723E-01   66.10%  47.282         0.65082E-04        48.735    %
 lbfgs> steps:   7933    -169.7639197        0.2426693731E-01   65.97%  47.236         0.89711E-04        48.526    %
 lbfgs> steps:   7934    -169.7639648        0.2486001474E-01   65.80%  47.188         0.97085E-04        48.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7935    -169.7639732        0.1825949076E-01   65.79%  47.177         0.13883E-04        48.360    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7936    -169.7639354        0.2047808183E-01   65.83%  47.185         0.37392E-04        48.364    %
 lbfgs> steps:   7937    -169.7639221        0.1663538162E-01   65.82%  47.181         0.14498E-04        48.356    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7938    -169.7638014        0.2415130630E-01   65.87%  47.200         0.85450E-04        48.353    %
 lbfgs> steps:   7939    -169.7638035        0.1922543178E-01   65.84%  47.188         0.14715E-04        48.329    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7940    -169.7637526        0.2663981362E-01   65.78%  47.159         0.52291E-04        48.253    %
 lbfgs> steps:   7941    -169.7637159        0.2024595837E-01   65.77%  47.156         0.33623E-04        48.236    %
 lbfgs> steps:   7942    -169.7635379        0.2861720844E-01   65.76%  47.156         0.97457E-04        48.195    %
 lbfgs> steps:   7943    -169.7635600        0.1961826875E-01   65.72%  47.131         0.26471E-04        48.162    %
 lbfgs> steps:   7944    -169.7636068        0.3235932811E-01   65.71%  47.118         0.65508E-04        48.150    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7945    -169.7635791        0.2157318715E-01   65.69%  47.108         0.38398E-04        48.129    %
 lbfgs> steps:   7946    -169.7634574        0.2688028301E-01   65.66%  47.092         0.66040E-04        48.081    %
 lbfgs> steps:   7947    -169.7634760        0.2154505617E-01   65.62%  47.065         0.26702E-04        48.045    %
 lbfgs> steps:   7948    -169.7634649        0.2626167130E-01   65.51%  46.996         0.88385E-04        47.929    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7949    -169.7634114        0.1666209561E-01   65.47%  46.973         0.38477E-04        47.879    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7950    -169.7633021        0.3065789407E-01   65.51%  46.996         0.71499E-04        47.893    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1136868377E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7951    -169.7633435        0.2041217240E-01   65.47%  46.972         0.31432E-04        47.856    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.2557953849E-12    0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7952    -169.7633344        0.2483021126E-01   65.43%  46.952         0.37793E-04        47.810    %
 lbfgs> steps:   7953    -169.7632845        0.1846227431E-01   65.41%  46.938         0.34106E-04        47.776    %
 lbfgs> steps:   7954    -169.7631145        0.2492198381E-01   65.40%  46.932         0.90834E-04        47.728    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7955    -169.7630493        0.2139717157E-01   65.36%  46.911         0.40487E-04        47.674    %
 lbfgs> steps:   7956    -169.7627856        0.3262300719E-01   65.23%  46.851         0.12496E-03        47.500    %
 lbfgs> steps:   7957    -169.7628189        0.2073637227E-01   65.23%  46.841         0.15619E-04        47.502    %
 lbfgs> steps:   7958    -169.7628343        0.3363244319E-01   65.28%  46.845         0.47538E-04        47.561    %
 lbfgs> steps:   7959    -169.7628238        0.2104228882E-01   65.24%  46.822         0.29311E-04        47.512    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      495 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7960    -169.7628325        0.2203007340E-01   65.23%  46.811         0.24319E-04        47.514    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7961    -169.7628488        0.1577797394E-01   65.24%  46.807         0.15309E-04        47.525    %
 lbfgs> steps:   7962    -169.7628751        0.2468294310E-01   65.28%  46.824         0.52873E-04        47.585    %
 lbfgs> steps:   7963    -169.7628747        0.1560603699E-01   65.26%  46.813         0.12557E-04        47.566    %
tangent vector problem for image      499 WMINUS and WPLUS=     0.000000000        0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7964    -169.7628535        0.1909726535E-01   65.26%  46.812         0.16396E-04        47.554    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7965    -169.7628628        0.1517524582E-01   65.26%  46.815         0.12026E-04        47.565    %
 lbfgs> steps:   7966    -169.7628718        0.2077958521E-01   65.30%  46.847         0.46351E-04        47.614    %
 lbfgs> steps:   7967    -169.7628605        0.1481472577E-01   65.29%  46.843         0.14351E-04        47.600    %
 lbfgs> steps:   7968    -169.7628216        0.1873684192E-01   65.29%  46.849         0.28631E-04        47.585    %
 lbfgs> steps:   7969    -169.7628027        0.1825163261E-01   65.30%  46.860         0.21317E-04        47.588    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7970    -169.7626794        0.1978896826E-01   65.33%  46.939         0.11141E-03        47.590    %
 lbfgs> steps:   7971    -169.7627149        0.2749838257E-01   65.35%  46.928         0.35767E-04        47.607    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1421085472E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7972    -169.7627898        0.2358049160E-01   65.34%  46.877         0.66771E-04        47.596    %
 lbfgs> steps:   7973    -169.7628401        0.2358121429E-01   65.30%  46.832         0.88202E-04        47.559    %
 lbfgs> steps:   7974    -169.7628241        0.1311476925E-01   65.32%  46.850         0.46687E-04        47.570    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7975    -169.7627925        0.1694514362E-01   65.35%  46.885         0.39369E-04        47.587    %
 lbfgs> steps:   7976    -169.7627999        0.1119053470E-01   65.35%  46.882         0.95097E-05        47.585    %
 lbfgs> steps:   7977    -169.7627894        0.1570621511E-01   65.38%  46.903         0.12535E-04        47.594    %
 lbfgs> steps:   7978    -169.7627902        0.1332963081E-01   65.39%  46.907         0.55205E-05        47.596    %
 lbfgs> steps:   7979    -169.7626879        0.3259545951E-01   65.56%  47.042         0.85514E-04        47.649    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7980    -169.7627540        0.1824872923E-01   65.48%  46.977         0.36924E-04        47.618    %
 lbfgs> steps:   7981    -169.7627380        0.1867088174E-01   65.46%  46.958         0.15566E-04        47.603    %
 lbfgs> steps:   7982    -169.7627371        0.1170187933E-01   65.48%  46.972         0.97539E-05        47.607    %
 lbfgs> steps:   7983    -169.7623994        0.6030305370E-01   65.70%  47.173         0.12023E-03        47.670    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   7984    -169.7626930        0.1920415458E-01   65.53%  47.019         0.86762E-04        47.617    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7985    -169.7626715        0.2084604546E-01   65.49%  46.977         0.25504E-04        47.591    %
 lbfgs> steps:   7986    -169.7626765        0.1351317970E-01   65.50%  46.987         0.73773E-05        47.596    %
 lbfgs> steps:   7987    -169.7623281        0.6467754338E-01   65.68%  47.146         0.93069E-04        47.658    %
 lbfgs> steps:   7988    -169.7626447        0.1841156238E-01   65.53%  47.009         0.75935E-04        47.599    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   7989    -169.7626241        0.1884780855E-01   65.48%  46.970         0.23092E-04        47.575    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7990    -169.7626263        0.1144214770E-01   65.50%  46.983         0.88330E-05        47.581    %
 lbfgs> steps:   7991    -169.7625334        0.3755635150E-01   65.61%  47.078         0.52108E-04        47.625    %
 lbfgs> steps:   7992    -169.7626057        0.1596039477E-01   65.53%  47.010         0.36800E-04        47.591    %
 lbfgs> steps:   7993    -169.7625888        0.1973892584E-01   65.51%  46.993         0.18383E-04        47.578    %
 lbfgs> steps:   7994    -169.7625946        0.1137734141E-01   65.52%  47.000         0.69645E-05        47.581    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   7995    -169.7625471        0.3086107166E-01   65.59%  47.058         0.34137E-04        47.610    %
 lbfgs> steps:   7996    -169.7625809        0.1408762690E-01   65.54%  47.018         0.25046E-04        47.587    %
 lbfgs> steps:   7997    -169.7625631        0.1756989981E-01   65.53%  47.009         0.17014E-04        47.578    %
 lbfgs> steps:   7998    -169.7625649        0.1201243255E-01   65.54%  47.014         0.44800E-05        47.580    %
 lbfgs> steps:   7999    -169.7625084        0.3084510847E-01   65.60%  47.067         0.32479E-04        47.606    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8000    -169.7625390        0.1463123316E-01   65.56%  47.033         0.25032E-04        47.584    %
 rwg> NEB coordinates were saved to xyz file "neb.8000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8000"
 lbfgs> steps:   8001    -169.7625032        0.2671750980E-01   65.55%  47.027         0.28007E-04        50.938    %
 lbfgs> steps:   8002    -169.7624910        0.2551465572E-01   65.55%  47.031         0.77365E-05        50.898    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8003    -169.7623484        0.2524363667E-01   65.56%  47.087         0.78915E-04        50.529    %
 lbfgs> steps:   8004    -169.7621935        0.2393554218E-01   65.54%  47.144         0.82912E-04        49.990    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8005    -169.7613027        0.4612066296E-01   65.92%  47.533         0.40855E-03        48.514    %
 lbfgs> steps:   8006    -169.7612766        0.7874253775E-01   65.77%  47.364         0.12649E-03        48.156    %
 lbfgs> steps:   8007    -169.7618621        0.2994932806E-01   65.58%  47.247         0.12472E-03        48.387    %
 lbfgs> steps:   8008    -169.7618643        0.2227764186E-01   65.62%  47.250         0.34955E-04        48.251    %
 lbfgs> steps:   8009    -169.7619120        0.2186435750E-01   65.59%  47.211         0.45523E-04        48.107    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8010    -169.7619464        0.3261691055E-01   65.53%  47.150         0.19002E-03        47.403    %
tangent vector problem for image       13 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       18 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8011    -169.7620055        0.3557162881E-01   65.46%  47.109         0.81837E-04        47.196    %
 lbfgs> steps:   8012    -169.7620499        0.2600025864E-01   65.48%  47.098         0.51193E-04        47.329    %
 lbfgs> steps:   8013    -169.7620493        0.3081537065E-01   65.51%  47.105         0.10151E-03        47.600    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8014    -169.7621149        0.1639870776E-01   65.47%  47.068         0.38138E-04        47.471    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8015    -169.7621396        0.2144486896E-01   65.45%  47.060         0.30822E-04        47.443    %
 lbfgs> steps:   8016    -169.7621474        0.1831977825E-01   65.44%  47.062         0.26070E-04        47.469    %
 lbfgs> steps:   8017    -169.7621247        0.2641665900E-01   65.42%  47.116         0.82524E-04        47.551    %
 lbfgs> steps:   8018    -169.7621582        0.1697052491E-01   65.45%  47.088         0.35002E-04        47.498    %
 lbfgs> steps:   8019    -169.7621757        0.1899791663E-01   65.48%  47.079         0.32008E-04        47.433    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8020    -169.7621864        0.1601198162E-01   65.51%  47.083         0.20832E-04        47.398    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8021    -169.7621909        0.2274961504E-01   65.63%  47.146         0.88181E-04        47.288    %
 lbfgs> steps:   8022    -169.7622022        0.1784262335E-01   65.64%  47.145         0.19729E-04        47.256    %
 lbfgs> steps:   8023    -169.7622038        0.1823194972E-01   65.63%  47.132         0.19161E-04        47.264    %
 lbfgs> steps:   8024    -169.7622058        0.1571423946E-01   65.64%  47.136         0.12130E-04        47.253    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8025    -169.7621447        0.3193662535E-01   65.82%  47.245         0.15316E-03        47.142    %
 lbfgs> steps:   8026    -169.7621766        0.1943116172E-01   65.72%  47.183         0.67998E-04        47.166    %
 lbfgs> steps:   8027    -169.7621829        0.2155228735E-01   65.69%  47.158         0.42158E-04        47.186    %
 lbfgs> steps:   8028    -169.7621892        0.1494461656E-01   65.70%  47.158         0.72776E-05        47.181    %
 lbfgs> steps:   8029    -169.7620829        0.4242711810E-01   65.81%  47.220         0.85188E-04        47.128    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8030    -169.7621751        0.2010003317E-01   65.73%  47.177         0.56127E-04        47.156    %
 lbfgs> steps:   8031    -169.7621648        0.2174492066E-01   65.70%  47.165         0.29290E-04        47.172    %
 lbfgs> steps:   8032    -169.7621716        0.1111503804E-01   65.72%  47.170         0.16511E-04        47.156    %
tangent vector problem for image        4 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8033    -169.7621380        0.2838917134E-01   65.79%  47.208         0.52298E-04        47.126    %
 lbfgs> steps:   8034    -169.7621588        0.1703096177E-01   65.75%  47.189         0.25143E-04        47.136    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8035    -169.7621430        0.1713627854E-01   65.73%  47.183         0.20040E-04        47.141    %
 lbfgs> steps:   8036    -169.7621434        0.1089896940E-01   65.75%  47.189         0.12685E-04        47.131    %
 lbfgs> steps:   8037    -169.7621005        0.2680585243E-01   65.84%  47.233         0.63582E-04        47.092    %
 lbfgs> steps:   8038    -169.7621027        0.1889292729E-01   65.80%  47.215         0.20715E-04        47.094    %
 lbfgs> steps:   8039    -169.7620109        0.2080263736E-01   65.74%  47.196         0.56394E-04        47.073    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8040    -169.7620008        0.1469388343E-01   65.76%  47.201         0.23413E-04        47.056    %
 lbfgs> steps:   8041    -169.7619210        0.3330220194E-01   65.93%  47.253         0.10288E-03        47.007    %
 lbfgs> steps:   8042    -169.7619356        0.1931093506E-01   65.84%  47.219         0.45207E-04        47.012    %
 lbfgs> steps:   8043    -169.7618583        0.2065691475E-01   65.77%  47.209         0.46945E-04        47.006    %
 lbfgs> steps:   8044    -169.7618678        0.1248640119E-01   65.82%  47.215         0.27073E-04        46.992    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8045    -169.7618097        0.3011059561E-01   66.01%  47.272         0.11404E-03        46.941    %
 lbfgs> steps:   8046    -169.7618050        0.1981688554E-01   65.92%  47.243         0.44779E-04        46.948    %
 lbfgs> steps:   8047    -169.7617218        0.2322167472E-01   65.85%  47.221         0.43241E-04        46.934    %
 lbfgs> steps:   8048    -169.7617442        0.1320918215E-01   65.89%  47.228         0.23165E-04        46.926    %
 lbfgs> steps:   8049    -169.7617257        0.2574379125E-01   66.03%  47.269         0.77477E-04        46.899    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8050    -169.7617211        0.1528260764E-01   65.97%  47.247         0.29675E-04        46.899    %
 lbfgs> steps:   8051    -169.7616813        0.1627666714E-01   65.96%  47.243         0.22515E-04        46.890    %
 lbfgs> steps:   8052    -169.7616584        0.1521493212E-01   65.99%  47.251         0.26582E-04        46.876    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2557953849E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8053    -169.7613415        0.2615138737E-01   66.52%  47.401         0.32071E-03        46.847    %
 lbfgs> steps:   8054    -169.7613031        0.2884466360E-01   66.19%  47.308         0.13398E-03        46.749    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8055    -169.7613674        0.2016358097E-01   66.08%  47.274         0.55411E-04        46.758    %
 lbfgs> steps:   8056    -169.7613709        0.1433073190E-01   66.10%  47.277         0.87321E-05        46.758    %
 lbfgs> steps:   8057    -169.7613152        0.2579051676E-01   66.24%  47.319         0.70190E-04        46.753    %
 lbfgs> steps:   8058    -169.7613512        0.1773175555E-01   66.14%  47.291         0.48902E-04        46.760    %
 lbfgs> steps:   8059    -169.7613604        0.1959057471E-01   66.06%  47.280         0.44307E-04        46.781    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8060    -169.7613545        0.1608995459E-01   66.05%  47.282         0.23213E-04        46.788    %
 lbfgs> steps:   8061    -169.7612911        0.2221142001E-01   66.11%  47.321         0.83238E-04        46.794    %
 lbfgs> steps:   8062    -169.7612889        0.1730420464E-01   66.14%  47.319         0.20183E-04        46.780    %
 lbfgs> steps:   8063    -169.7612089        0.2435116091E-01   66.27%  47.351         0.10828E-03        46.733    %
 lbfgs> steps:   8064    -169.7612157        0.2038223116E-01   66.29%  47.350         0.20460E-04        46.726    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8065    -169.7612128        0.2094235145E-01   66.33%  47.354         0.42635E-04        46.716    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8066    -169.7612147        0.1648775753E-01   66.34%  47.360         0.12908E-04        46.714    %
 lbfgs> steps:   8067    -169.7611917        0.2312597709E-01   66.39%  47.391         0.45074E-04        46.720    %
 lbfgs> steps:   8068    -169.7611919        0.2089133176E-01   66.41%  47.402         0.27089E-04        46.716    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8069    -169.7611367        0.3072453976E-01   66.52%  47.495         0.14395E-03        46.708    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8070    -169.7611974        0.2131609117E-01   66.48%  47.446         0.51791E-04        46.708    %
 lbfgs> steps:   8071    -169.7612199        0.2000964013E-01   66.45%  47.421         0.38289E-04        46.710    %
 lbfgs> steps:   8072    -169.7612332        0.1507940031E-01   66.44%  47.418         0.20451E-04        46.710    %
 lbfgs> steps:   8073    -169.7612419        0.1892863508E-01   66.44%  47.452         0.51548E-04        46.714    %
 lbfgs> steps:   8074    -169.7612526        0.1723242156E-01   66.43%  47.470         0.30489E-04        46.720    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8075    -169.7612737        0.2239413880E-01   66.42%  47.524         0.56894E-04        46.744    %
 lbfgs> steps:   8076    -169.7612966        0.1848252206E-01   66.44%  47.519         0.20517E-04        46.755    %
 lbfgs> steps:   8077    -169.7613302        0.1851462275E-01   66.47%  47.541         0.40951E-04        46.781    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8078    -169.7613331        0.2147396637E-01   66.49%  47.554         0.56378E-04        46.790    %
 lbfgs> steps:   8079    -169.7613465        0.1772093362E-01   66.49%  47.549         0.16181E-04        46.789    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8080    -169.7613502        0.1394475467E-01   66.49%  47.541         0.19040E-04        46.788    %
 lbfgs> steps:   8081    -169.7613594        0.1434864026E-01   66.50%  47.557         0.16507E-04        46.803    %
 lbfgs> steps:   8082    -169.7613697        0.1176523142E-01   66.52%  47.574         0.13330E-04        46.818    %
 lbfgs> steps:   8083    -169.7614043        0.1847950605E-01   66.62%  47.692         0.72200E-04        46.897    %
 lbfgs> steps:   8084    -169.7614132        0.1530537421E-01   66.62%  47.688         0.13642E-04        46.895    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8085    -169.7614236        0.1526158248E-01   66.63%  47.696         0.23500E-04        46.900    %
 lbfgs> steps:   8086    -169.7614413        0.1901922014E-01   66.69%  47.758         0.46413E-04        46.937    %
 lbfgs> steps:   8087    -169.7614323        0.2271203066E-01   66.70%  47.775         0.43385E-04        46.938    %
 lbfgs> steps:   8088    -169.7614402        0.1566071507E-01   66.67%  47.738         0.28589E-04        46.920    %
 lbfgs> steps:   8089    -169.7614486        0.2187551425E-01   66.70%  47.759         0.27932E-04        46.945    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8090    -169.7614511        0.1292704702E-01   66.68%  47.745         0.13322E-04        46.933    %
 lbfgs> steps:   8091    -169.7614530        0.1588002535E-01   66.69%  47.758         0.12611E-04        46.941    %
 lbfgs> steps:   8092    -169.7614579        0.1219735312E-01   66.70%  47.764         0.75093E-05        46.948    %
tangent vector problem for image      490 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8093    -169.7614690        0.1714857541E-01   66.76%  47.818         0.32508E-04        46.995    %
 lbfgs> steps:   8094    -169.7614734        0.1335255083E-01   66.76%  47.826         0.11807E-04        46.999    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8095    -169.7614760        0.1582153848E-01   66.79%  47.865         0.32264E-04        47.023    %
 lbfgs> steps:   8096    -169.7614814        0.1739416990E-01   66.85%  47.933         0.40071E-04        47.072    %
 lbfgs> steps:   8097    -169.7614813        0.2091930899E-01   66.97%  48.087         0.88896E-04        47.173    %
 lbfgs> steps:   8098    -169.7614907        0.1762205947E-01   66.92%  48.026         0.34990E-04        47.139    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.3694822226E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8099    -169.7614883        0.1462787883E-01   66.86%  47.948         0.45005E-04        47.089    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8100    -169.7614898        0.1433418472E-01   66.86%  47.939         0.13572E-04        47.084    %
 rwg> NEB coordinates were saved to xyz file "neb.8100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8100"
 lbfgs> steps:   8101    -169.7614950        0.2376291553E-01   66.88%  47.966         0.15159E-04        52.605    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8102    -169.7612749        0.6005315071E-01   66.99%  48.201         0.17340E-03        52.573    %
 lbfgs> steps:   8103    -169.7614459        0.3743405656E-01   67.08%  48.237         0.20121E-03        52.722    %
 lbfgs> steps:   8104    -169.7614829        0.3145999317E-01   66.94%  48.046         0.95331E-04        52.648    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8105    -169.7614390        0.3606774517E-01   66.79%  47.902         0.10008E-03        52.445    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      490 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8106    -169.7613886        0.2923036299E-01   66.61%  47.770         0.71019E-04        52.118    %
 lbfgs> steps:   8107    -169.7611744        0.5006218308E-01   66.41%  47.710         0.81495E-04        51.141    %
 lbfgs> steps:   8108    -169.7610592        0.4988891766E-01   66.19%  47.605         0.71440E-04        50.431    %
 lbfgs> steps:   8109    -169.7603163        0.7024346192E-01   65.71%  47.117         0.35982E-03        48.411    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8110    -169.7605170        0.3344964238E-01   65.75%  47.016         0.88086E-04        48.237    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8111    -169.7606776        0.2213608937E-01   65.66%  47.125         0.92584E-04        48.063    %
 lbfgs> steps:   8112    -169.7611859        0.3990250228E-01   66.28%  47.745         0.41273E-03        50.956    %
 lbfgs> steps:   8113    -169.7607628        0.2949973789E-01   65.67%  47.229         0.33102E-03        47.972    %
 lbfgs> steps:   8114    -169.7599045        0.8786419326E-01   65.86%  46.873         0.26241E-03        47.449    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8115    -169.7605631        0.2356364969E-01   65.71%  46.999         0.11049E-03        47.305    %
 lbfgs> steps:   8116    -169.7606815        0.2651838881E-01   65.63%  47.146         0.10277E-03        47.621    %
 lbfgs> steps:   8117    -169.7606263        0.1546877541E-01   65.63%  47.067         0.51704E-04        47.401    %
 lbfgs> steps:   8118    -169.7606425        0.2146205146E-01   65.62%  47.109         0.29902E-04        47.447    %
 lbfgs> steps:   8119    -169.7606605        0.1912481516E-01   65.60%  47.139         0.23483E-04        47.488    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8120    -169.7607120        0.2128740940E-01   65.59%  47.281         0.99882E-04        47.871    %
 lbfgs> steps:   8121    -169.7606681        0.1918455607E-01   65.60%  47.260         0.37649E-04        47.657    %
 lbfgs> steps:   8122    -169.7606045        0.2110687325E-01   65.62%  47.246         0.47779E-04        47.430    %
 lbfgs> steps:   8123    -169.7603973        0.3142937347E-01   65.82%  47.183         0.14057E-03        46.780    %
 lbfgs> steps:   8124    -169.7601598        0.3746260761E-01   66.19%  47.066         0.19323E-03        46.393    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8125    -169.7602233        0.2302240894E-01   66.13%  47.042         0.22936E-04        46.370    %
 lbfgs> steps:   8126    -169.7602876        0.2713986767E-01   65.89%  47.057         0.88718E-04        46.476    %
 lbfgs> steps:   8127    -169.7602615        0.1801443337E-01   65.96%  47.025         0.41238E-04        46.393    %
 lbfgs> steps:   8128    -169.7602425        0.2313082862E-01   65.94%  47.018         0.22200E-04        46.382    %
 lbfgs> steps:   8129    -169.7602524        0.1843101009E-01   65.88%  47.011         0.16348E-04        46.391    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8130    -169.7602517        0.1985528444E-01   65.72%  47.005         0.45630E-04        46.457    %
 lbfgs> steps:   8131    -169.7602228        0.1541100946E-01   65.69%  46.987         0.25643E-04        46.420    %
 lbfgs> steps:   8132    -169.7601611        0.2073974572E-01   65.69%  46.977         0.48702E-04        46.359    %
 lbfgs> steps:   8133    -169.7601076        0.2162332888E-01   65.63%  46.968         0.43579E-04        46.332    %
 lbfgs> steps:   8134    -169.7597190        0.3563229272E-01   65.33%  46.971         0.28578E-03        46.187    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8135    -169.7597947        0.4015614571E-01   65.42%  46.930         0.59660E-04        46.201    %
 lbfgs> steps:   8136    -169.7600400        0.3223836163E-01   65.60%  46.922         0.17266E-03        46.256    %
 lbfgs> steps:   8137    -169.7601343        0.3613440480E-01   65.68%  46.952         0.12559E-03        46.292    %
 lbfgs> steps:   8138    -169.7601007        0.1622119916E-01   65.59%  46.914         0.99634E-04        46.251    %
 lbfgs> steps:   8139    -169.7600363        0.2306748580E-01   65.55%  46.911         0.62822E-04        46.234    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8140    -169.7600388        0.1569899605E-01   65.54%  46.909         0.87058E-05        46.232    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8141    -169.7599669        0.2440417553E-01   65.51%  46.914         0.54235E-04        46.231    %
 lbfgs> steps:   8142    -169.7599697        0.1866010173E-01   65.50%  46.908         0.12559E-04        46.223    %
 lbfgs> steps:   8143    -169.7598178        0.3185781597E-01   65.44%  46.892         0.11495E-03        46.175    %
 lbfgs> steps:   8144    -169.7597768        0.2561946010E-01   65.40%  46.879         0.55762E-04        46.166    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8145    -169.7595667        0.2933682735E-01   65.28%  46.829         0.14132E-03        46.143    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      498 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8146    -169.7595850        0.1717093702E-01   65.27%  46.823         0.19623E-04        46.125    %
 lbfgs> steps:   8147    -169.7596140        0.2671269686E-01   65.32%  46.839         0.39987E-04        46.117    %
 lbfgs> steps:   8148    -169.7595826        0.1699513216E-01   65.28%  46.821         0.34070E-04        46.107    %
 lbfgs> steps:   8149    -169.7595191        0.2074597365E-01   65.27%  46.811         0.37750E-04        46.092    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8150    -169.7595171        0.1784478068E-01   65.27%  46.807         0.10264E-04        46.076    %
 lbfgs> steps:   8151    -169.7594325        0.2630868080E-01   65.32%  46.808         0.85087E-04        45.953    %
 lbfgs> steps:   8152    -169.7593513        0.1927474415E-01   65.28%  46.793         0.51596E-04        45.888    %
 lbfgs> steps:   8153    -169.7591315        0.2962159235E-01   65.20%  46.771         0.10305E-03        45.780    %
 lbfgs> steps:   8154    -169.7591871        0.2057711803E-01   65.21%  46.764         0.18140E-04        45.789    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8155    -169.7591899        0.2840911275E-01   65.23%  46.757         0.37607E-04        45.772    %
 lbfgs> steps:   8156    -169.7591618        0.2070345719E-01   65.20%  46.739         0.28877E-04        45.739    %
 lbfgs> steps:   8157    -169.7590421        0.2543261629E-01   65.15%  46.695         0.69038E-04        45.668    %
 lbfgs> steps:   8158    -169.7590098        0.2297452297E-01   65.12%  46.666         0.39657E-04        45.609    %
 lbfgs> steps:   8159    -169.7589016        0.3147867160E-01   65.01%  46.612         0.10434E-03        45.433    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8160    -169.7589667        0.2030320002E-01   65.03%  46.608         0.19353E-04        45.461    %
 lbfgs> steps:   8161    -169.7590564        0.3304269226E-01   65.15%  46.642         0.80578E-04        45.603    %
 lbfgs> steps:   8162    -169.7590662        0.1900182288E-01   65.10%  46.613         0.36268E-04        45.537    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8163    -169.7590892        0.1962491064E-01   65.11%  46.610         0.28276E-04        45.558    %
 lbfgs> steps:   8164    -169.7591149        0.1551202611E-01   65.13%  46.616         0.21956E-04        45.586    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8165    -169.7591685        0.2686896911E-01   65.16%  46.712         0.11812E-03        45.707    %
 lbfgs> steps:   8166    -169.7591510        0.1288487919E-01   65.16%  46.644         0.73214E-04        45.636    %
 lbfgs> steps:   8167    -169.7591259        0.2167445806E-01   65.18%  46.658         0.24349E-04        45.633    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.3694822226E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8168    -169.7591351        0.1470081433E-01   65.18%  46.656         0.57190E-05        45.632    %
 lbfgs> steps:   8169    -169.7591262        0.2041685501E-01   65.20%  46.676         0.18310E-04        45.648    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8170    -169.7591153        0.1459293857E-01   65.21%  46.674         0.19104E-04        45.632    %
 lbfgs> steps:   8171    -169.7590718        0.1772011671E-01   65.23%  46.693         0.34623E-04        45.613    %
 lbfgs> steps:   8172    -169.7590661        0.1284551281E-01   65.24%  46.702         0.10059E-04        45.616    %
 lbfgs> steps:   8173    -169.7589332        0.2951811314E-01   65.36%  46.802         0.81722E-04        45.640    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.2842170943E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8174    -169.7589865        0.1768920709E-01   65.32%  46.760         0.26880E-04        45.623    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8175    -169.7589466        0.1918635386E-01   65.31%  46.750         0.23066E-04        45.596    %
 lbfgs> steps:   8176    -169.7589358        0.1307234714E-01   65.32%  46.763         0.13048E-04        45.599    %
 lbfgs> steps:   8177    -169.7585108        0.5442967791E-01   65.53%  46.951         0.15931E-03        45.648    %
 lbfgs> steps:   8178    -169.7588165        0.2018797510E-01   65.38%  46.814         0.96549E-04        45.595    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8179    -169.7588101        0.1951142428E-01   65.33%  46.766         0.30367E-04        45.562    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8180    -169.7588030        0.1304760239E-01   65.34%  46.778         0.11086E-04        45.568    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8181    -169.7578743        0.9349297564E-01   65.65%  47.037         0.20731E-03        45.690    %
tangent vector problem for image       11 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8182    -169.7587221        0.2165817857E-01   65.39%  46.813         0.16656E-03        45.577    %
tangent vector problem for image      487 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8183    -169.7587339        0.1789024934E-01   65.31%  46.753         0.37429E-04        45.538    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8184    -169.7587239        0.1080937377E-01   65.34%  46.773         0.15438E-04        45.550    %
tangent vector problem for image      493 WMINUS and WPLUS=     0.000000000        0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8185    -169.7582760        0.6349243728E-01   65.59%  46.978         0.14336E-03        45.664    %
 lbfgs> steps:   8186    -169.7586682        0.2009244486E-01   65.40%  46.818         0.10855E-03        45.574    %
 lbfgs> steps:   8187    -169.7586835        0.1656244586E-01   65.33%  46.762         0.37024E-04        45.540    %
 lbfgs> steps:   8188    -169.7586708        0.1053254640E-01   65.36%  46.784         0.17028E-04        45.553    %
 lbfgs> steps:   8189    -169.7585532        0.3073617824E-01   65.48%  46.886         0.70605E-04        45.613    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8190    -169.7586233        0.1625557071E-01   65.41%  46.822         0.41393E-04        45.576    %
 lbfgs> steps:   8191    -169.7586152        0.1477213023E-01   65.38%  46.800         0.18083E-04        45.568    %
 lbfgs> steps:   8192    -169.7586047        0.1118718892E-01   65.40%  46.813         0.10802E-04        45.576    %
 lbfgs> steps:   8193    -169.7583733        0.3548337333E-01   65.59%  46.975         0.11949E-03        45.671    %
 lbfgs> steps:   8194    -169.7584963        0.1926582403E-01   65.48%  46.875         0.63262E-04        45.619    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8195    -169.7584627        0.2274788149E-01   65.40%  46.807         0.49208E-04        45.595    %
 lbfgs> steps:   8196    -169.7584642        0.1199487401E-01   65.44%  46.840         0.25330E-04        45.607    %
 lbfgs> steps:   8197    -169.7582767        0.3552342822E-01   65.62%  47.000         0.10674E-03        45.686    %
 lbfgs> steps:   8198    -169.7583896        0.1635460440E-01   65.51%  46.903         0.58328E-04        45.633    %
tangent vector problem for image        1 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    0.1992566750-319    -173.9284266        -173.9284266    
 lbfgs> steps:   8199    -169.7583574        0.1854431156E-01   65.51%  46.904         0.17821E-04        45.624    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8200    -169.7583484        0.1320443172E-01   65.53%  46.916         0.10768E-04        45.629    %
 rwg> NEB coordinates were saved to xyz file "neb.8200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8200"
 lbfgs> steps:   8201    -169.7579476        0.5653631711E-01   65.77%  47.126         0.15449E-03        51.031    %
 lbfgs> steps:   8202    -169.7582299        0.2893001884E-01   65.60%  46.983         0.92296E-04        50.926    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8203    -169.7581812        0.3054798492E-01   65.48%  46.925         0.45487E-04        50.551    %
 lbfgs> steps:   8204    -169.7580415        0.3493188497E-01   65.36%  46.899         0.58935E-04        49.981    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8205    -169.7579524        0.3660654522E-01   65.26%  46.874         0.38224E-04        49.621    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8206    -169.7578069        0.3775138422E-01   65.12%  46.850         0.63446E-04        49.083    %
 lbfgs> steps:   8207    -169.7577037        0.3793160783E-01   65.03%  46.833         0.51660E-04        48.671    %
 lbfgs> steps:   8208    -169.7571231        0.2986634401E-01   65.10%  46.734         0.30511E-03        47.232    %
 lbfgs> steps:   8209    -169.7570791        0.3571274971E-01   65.15%  46.715         0.54245E-04        46.984    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8210    -169.7571946        0.2767552619E-01   65.08%  46.714         0.41674E-04        46.893    %
 lbfgs> steps:   8211    -169.7575614        0.4143770712E-01   64.79%  46.787         0.22400E-03        47.738    %
 lbfgs> steps:   8212    -169.7573624        0.2683028591E-01   64.92%  46.708         0.14329E-03        46.832    %
 lbfgs> steps:   8213    -169.7572426        0.2479183945E-01   65.05%  46.674         0.81389E-04        46.494    %
 lbfgs> steps:   8214    -169.7572427        0.2117875849E-01   65.07%  46.670         0.27364E-04        46.414    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8215    -169.7571872        0.2905455486E-01   65.21%  46.682         0.14652E-03        46.078    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.2842170943E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8216    -169.7571665        0.2463935988E-01   65.29%  46.667         0.55137E-04        45.951    %
 lbfgs> steps:   8217    -169.7570252        0.3423902474E-01   65.71%  46.635         0.17979E-03        45.584    %
 lbfgs> steps:   8218    -169.7570774        0.2789644251E-01   65.67%  46.615         0.30278E-04        45.586    %
 lbfgs> steps:   8219    -169.7571255        0.2741800661E-01   65.52%  46.577         0.88771E-04        45.627    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8220    -169.7571563        0.2350510302E-01   65.46%  46.576         0.30824E-04        45.653    %
 lbfgs> steps:   8221    -169.7571848        0.2214337256E-01   65.42%  46.586         0.35780E-04        45.659    %
 lbfgs> steps:   8222    -169.7572109        0.2164473570E-01   65.37%  46.601         0.29203E-04        45.664    %
 lbfgs> steps:   8223    -169.7572850        0.2687245507E-01   65.31%  46.678         0.84752E-04        45.674    %
 lbfgs> steps:   8224    -169.7573722        0.3330179537E-01   65.35%  46.777         0.96655E-04        45.737    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8225    -169.7574348        0.2659269651E-01   65.43%  46.773         0.42150E-04        45.754    %
 lbfgs> steps:   8226    -169.7574967        0.2740648416E-01   65.56%  46.820         0.11125E-03        45.811    %
 lbfgs> steps:   8227    -169.7575055        0.2613877360E-01   65.56%  46.792         0.39349E-04        45.770    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2842170943E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8228    -169.7575075        0.2023572049E-01   65.54%  46.747         0.40852E-04        45.757    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.4547473509E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=    0.4547473509E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8229    -169.7575170        0.1789461505E-01   65.54%  46.742         0.27604E-04        45.771    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8230    -169.7575277        0.1471033730E-01   65.55%  46.750         0.72068E-05        45.781    %
 lbfgs> steps:   8231    -169.7575600        0.2648552506E-01   65.63%  46.823         0.40334E-04        45.847    %
 lbfgs> steps:   8232    -169.7575650        0.1894040003E-01   65.60%  46.811         0.18595E-04        45.847    %
 lbfgs> steps:   8233    -169.7575633        0.1624829107E-01   65.59%  46.829         0.31142E-04        45.868    %
 lbfgs> steps:   8234    -169.7575835        0.1459029827E-01   65.61%  46.865         0.21869E-04        45.901    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8235    -169.7576794        0.3902820621E-01   65.89%  47.386         0.26646E-03        46.329    %
 lbfgs> steps:   8236    -169.7577810        0.2284961614E-01   65.90%  47.141         0.13881E-03        46.174    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.4263256415E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8237    -169.7577267        0.3574813204E-01   65.87%  47.064         0.68059E-04        46.088    %
 lbfgs> steps:   8238    -169.7577926        0.1619626282E-01   65.88%  47.081         0.21700E-04        46.110    %
 lbfgs> steps:   8239    -169.7574262        0.7883133330E-01   66.05%  47.406         0.18562E-03        46.397    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8240    -169.7578191        0.2057658553E-01   65.94%  47.144         0.14431E-03        46.181    %
 lbfgs> steps:   8241    -169.7578040        0.2005446321E-01   65.92%  47.115         0.22238E-04        46.149    %
 lbfgs> steps:   8242    -169.7578197        0.1335899430E-01   65.93%  47.134         0.12944E-04        46.170    %
 lbfgs> steps:   8243    -169.7575338        0.7148442171E-01   66.11%  47.469         0.18793E-03        46.455    %
 lbfgs> steps:   8244    -169.7578389        0.2173880148E-01   65.99%  47.204         0.14210E-03        46.239    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8245    -169.7577965        0.2138604054E-01   65.94%  47.141         0.40600E-04        46.166    %
 lbfgs> steps:   8246    -169.7578156        0.1393046984E-01   65.96%  47.161         0.12776E-04        46.186    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8247    -169.7575593        0.6823853664E-01   66.14%  47.432         0.15087E-03        46.422    %
 lbfgs> steps:   8248    -169.7578219        0.2143629322E-01   66.00%  47.213         0.11584E-03        46.231    %
 lbfgs> steps:   8249    -169.7577777        0.2057944568E-01   65.96%  47.153         0.40250E-04        46.153    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8250    -169.7577979        0.1212689294E-01   65.98%  47.172         0.13020E-04        46.177    %
 lbfgs> steps:   8251    -169.7576633        0.5581217632E-01   66.12%  47.371         0.10938E-03        46.370    %
 lbfgs> steps:   8252    -169.7578098        0.1968616177E-01   66.02%  47.216         0.85775E-04        46.218    %
 lbfgs> steps:   8253    -169.7577753        0.1874662656E-01   65.99%  47.175         0.32613E-04        46.162    %
 lbfgs> steps:   8254    -169.7577922        0.1150140054E-01   66.00%  47.192         0.11779E-04        46.184    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8255    -169.7577640        0.4012530376E-01   66.11%  47.330         0.76213E-04        46.326    %
 lbfgs> steps:   8256    -169.7578049        0.1781618150E-01   66.05%  47.235         0.55631E-04        46.224    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.3410605132E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8257    -169.7577731        0.1842033786E-01   66.04%  47.212         0.30956E-04        46.183    %
 lbfgs> steps:   8258    -169.7577895        0.1126406597E-01   66.05%  47.226         0.11622E-04        46.202    %
 lbfgs> steps:   8259    -169.7578076        0.2494374454E-01   66.11%  47.297         0.39864E-04        46.280    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8260    -169.7577997        0.1527912321E-01   66.10%  47.266         0.23288E-04        46.240    %
 lbfgs> steps:   8261    -169.7577795        0.1560775899E-01   66.11%  47.268         0.23288E-04        46.229    %
 lbfgs> steps:   8262    -169.7577873        0.1108130611E-01   66.13%  47.281         0.85751E-05        46.244    %
 lbfgs> steps:   8263    -169.7577670        0.3338088310E-01   66.27%  47.416         0.73108E-04        46.375    %
 lbfgs> steps:   8264    -169.7577850        0.1843910092E-01   66.20%  47.340         0.39191E-04        46.298    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8265    -169.7577734        0.1809086972E-01   66.18%  47.318         0.20130E-04        46.276    %
 lbfgs> steps:   8266    -169.7577830        0.1095179465E-01   66.20%  47.336         0.11915E-04        46.294    %
 lbfgs> steps:   8267    -169.7576332        0.5378283467E-01   66.43%  47.562         0.12170E-03        46.504    %
 lbfgs> steps:   8268    -169.7577848        0.2113611775E-01   66.27%  47.398         0.86519E-04        46.352    %
 lbfgs> steps:   8269    -169.7577530        0.2104002896E-01   66.21%  47.335         0.37950E-04        46.283    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8270    -169.7577709        0.1131309097E-01   66.23%  47.360         0.15392E-04        46.308    %
 lbfgs> steps:   8271    -169.7571356        0.9430184178E-01   66.56%  47.725         0.19508E-03        46.645    %
 lbfgs> steps:   8272    -169.7577732        0.2289524566E-01   66.30%  47.423         0.15949E-03        46.366    %
 lbfgs> steps:   8273    -169.7577360        0.2230763736E-01   66.22%  47.346         0.45029E-04        46.280    %
 lbfgs> steps:   8274    -169.7577590        0.1113641103E-01   66.25%  47.376         0.19130E-04        46.313    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8275    -169.7569922        0.1023106059       66.61%  47.775         0.21485E-03        46.695    %
 lbfgs> steps:   8276    -169.7577683        0.2275292909E-01   66.32%  47.439         0.17980E-03        46.372    %
 lbfgs> steps:   8277    -169.7577228        0.2375431195E-01   66.23%  47.358         0.48029E-04        46.280    %
 lbfgs> steps:   8278    -169.7577498        0.1193840149E-01   66.26%  47.387         0.19026E-04        46.313    %
 lbfgs> steps:   8279    -169.7577554        0.2465684043E-01   66.32%  47.439         0.31386E-04        46.369    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8280    -169.7577558        0.1338221035E-01   66.29%  47.410         0.17159E-04        46.337    %
 lbfgs> steps:   8281    -169.7577549        0.1175899810E-01   66.29%  47.411         0.42292E-05        46.336    %
 lbfgs> steps:   8282    -169.7577570        0.1194177922E-01   66.30%  47.421         0.53772E-05        46.345    %
 lbfgs> steps:   8283    -169.7567888        0.1051428678       68.10%  48.957         0.75967E-03        47.901    %
 lbfgs> steps:   8284    -169.7578138        0.3085725627E-01   67.01%  47.995         0.47247E-03        46.900    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8285    -169.7577946        0.2702389962E-01   66.55%  47.617         0.20008E-03        46.495    %
 lbfgs> steps:   8286    -169.7577844        0.1909167260E-01   66.46%  47.533         0.41053E-04        46.415    %
 lbfgs> steps:   8287    -169.7577960        0.2423017540E-01   66.63%  47.666         0.82003E-04        46.561    %
 lbfgs> steps:   8288    -169.7577987        0.1388264410E-01   66.56%  47.613         0.29693E-04        46.503    %
 lbfgs> steps:   8289    -169.7578059        0.1716582299E-01   66.64%  47.679         0.37141E-04        46.572    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8290    -169.7578124        0.1287978333E-01   66.75%  47.759         0.48932E-04        46.661    %
 lbfgs> steps:   8291    -169.7578018        0.2150853738E-01   66.94%  47.910         0.89621E-04        46.827    %
 lbfgs> steps:   8292    -169.7578049        0.1913307884E-01   66.84%  47.832         0.45890E-04        46.736    %
 lbfgs> steps:   8293    -169.7577969        0.1576821697E-01   66.79%  47.785         0.23783E-04        46.682    %
 lbfgs> steps:   8294    -169.7577942        0.1264988019E-01   66.79%  47.781         0.63506E-05        46.674    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8295    -169.7577273        0.3211844900E-01   66.96%  47.896         0.86841E-04        46.774    %
 lbfgs> steps:   8296    -169.7577521        0.2125181652E-01   66.90%  47.842         0.32491E-04        46.705    %
 lbfgs> steps:   8297    -169.7577106        0.2456668058E-01   66.84%  47.783         0.53324E-04        46.605    %
 lbfgs> steps:   8298    -169.7577122        0.1810657909E-01   66.87%  47.799         0.20053E-04        46.617    %
 lbfgs> steps:   8299    -169.7576518        0.3278244336E-01   67.00%  47.893         0.76648E-04        46.714    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.5684341886E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      493 WMINUS and WPLUS=    0.5684341886E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=    0.5684341886E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8300    -169.7576799        0.1899688335E-01   66.92%  47.826         0.40044E-04        46.634    %
 rwg> NEB coordinates were saved to xyz file "neb.8300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8300"
 lbfgs> steps:   8301    -169.7576623        0.2830991624E-01   66.89%  47.801         0.24402E-04        50.093    %
 lbfgs> steps:   8302    -169.7576624        0.2353557517E-01   66.89%  47.806         0.92569E-05        50.058    %
 lbfgs> steps:   8303    -169.7573255        0.6394803918E-01   67.02%  47.958         0.14420E-03        49.744    %
 lbfgs> steps:   8304    -169.7575442        0.3231953603E-01   66.88%  47.858         0.65236E-04        49.564    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8305    -169.7574257        0.3283589606E-01   66.75%  47.764         0.90238E-04        48.960    %
 lbfgs> steps:   8306    -169.7573533        0.3111294783E-01   66.76%  47.760         0.60223E-04        48.624    %
 lbfgs> steps:   8307    -169.7572970        0.2963431671E-01   66.76%  47.741         0.42631E-04        48.354    %
 lbfgs> steps:   8308    -169.7568576        0.2722984893E-01   67.01%  47.637         0.31554E-03        47.234    %
 lbfgs> steps:   8309    -169.7568197        0.3658421789E-01   66.95%  47.582         0.51053E-04        47.017    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8310    -169.7568754        0.2608954022E-01   66.84%  47.534         0.42860E-04        46.873    %
 lbfgs> steps:   8311    -169.7569555        0.3286443436E-01   66.48%  47.443         0.16542E-03        46.964    %
 lbfgs> steps:   8312    -169.7568501        0.2195402157E-01   66.57%  47.383         0.10018E-03        46.619    %
 lbfgs> steps:   8313    -169.7567805        0.2272810019E-01   66.64%  47.352         0.58869E-04        46.474    %
 lbfgs> steps:   8314    -169.7567636        0.2031350063E-01   66.61%  47.322         0.31419E-04        46.408    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8315    -169.7566924        0.3035808007E-01   66.50%  47.242         0.15060E-03        46.278    %
 lbfgs> steps:   8316    -169.7566513        0.2505558999E-01   66.50%  47.193         0.90219E-04        46.139    %
 lbfgs> steps:   8317    -169.7566145        0.2907550579E-01   66.54%  47.151         0.95427E-04        45.984    %
 lbfgs> steps:   8318    -169.7566559        0.2565549131E-01   66.55%  47.152         0.36648E-04        45.961    %
 lbfgs> steps:   8319    -169.7567121        0.2411029421E-01   66.50%  47.158         0.89261E-04        45.991    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8320    -169.7568003        0.2596353661E-01   66.45%  47.208         0.96804E-04        46.123    %
 lbfgs> steps:   8321    -169.7568654        0.1930082946E-01   66.46%  47.218         0.51654E-04        46.187    %
 lbfgs> steps:   8322    -169.7569100        0.2026012084E-01   66.48%  47.243         0.74983E-04        46.256    %
 lbfgs> steps:   8323    -169.7569032        0.1600960582E-01   66.50%  47.235         0.28492E-04        46.225    %
 lbfgs> steps:   8324    -169.7568903        0.1692650023E-01   66.52%  47.231         0.35041E-04        46.196    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8325    -169.7568970        0.1447112698E-01   66.54%  47.245         0.10358E-04        46.199    %
 lbfgs> steps:   8326    -169.7569044        0.2050578410E-01   66.63%  47.316         0.42912E-04        46.220    %
 lbfgs> steps:   8327    -169.7569027        0.1856169047E-01   66.66%  47.341         0.24711E-04        46.214    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8328    -169.7567754        0.3238510409E-01   66.98%  47.634         0.22462E-03        46.175    %
 lbfgs> steps:   8329    -169.7568492        0.2199596002E-01   66.84%  47.484         0.84355E-04        46.161    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8330    -169.7568660        0.1917284033E-01   66.67%  47.344         0.91971E-04        46.151    %
 lbfgs> steps:   8331    -169.7568646        0.1607112149E-01   66.72%  47.381         0.34968E-04        46.149    %
 lbfgs> steps:   8332    -169.7568529        0.1687537707E-01   66.80%  47.447         0.54240E-04        46.146    %
 lbfgs> steps:   8333    -169.7568024        0.1943487612E-01   67.00%  47.616         0.13664E-03        46.142    %
 lbfgs> steps:   8334    -169.7567919        0.2457671349E-01   67.00%  47.599         0.35281E-04        46.139    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8335    -169.7567941        0.2674219679E-01   66.79%  47.446         0.10936E-03        46.129    %
 lbfgs> steps:   8336    -169.7567359        0.3417242705E-01   66.72%  47.411         0.70229E-04        46.079    %
 lbfgs> steps:   8337    -169.7567900        0.1819180797E-01   66.75%  47.423         0.24467E-04        46.077    %
 lbfgs> steps:   8338    -169.7565961        0.5102671608E-01   67.10%  47.658         0.19746E-03        46.092    %
 lbfgs> steps:   8339    -169.7567715        0.1961726826E-01   66.85%  47.483         0.12376E-03        46.064    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8340    -169.7567373        0.2694611861E-01   66.83%  47.472         0.38270E-04        46.052    %
 lbfgs> steps:   8341    -169.7567590        0.1535748657E-01   66.84%  47.472         0.11424E-04        46.052    %
 lbfgs> steps:   8342    -169.7566419        0.4217790662E-01   66.98%  47.572         0.85729E-04        46.065    %
 lbfgs> steps:   8343    -169.7567427        0.1724499087E-01   66.88%  47.495         0.56258E-04        46.050    %
 lbfgs> steps:   8344    -169.7567178        0.2101514138E-01   66.84%  47.472         0.27045E-04        46.039    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8345    -169.7567224        0.1490539126E-01   66.86%  47.480         0.97248E-05        46.040    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.2557953849E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8346    -169.7566263        0.3460856136E-01   66.96%  47.558         0.79973E-04        46.041    %
 lbfgs> steps:   8347    -169.7566770        0.1740862627E-01   66.88%  47.491         0.43376E-04        46.025    %
 lbfgs> steps:   8348    -169.7566310        0.1812045325E-01   66.81%  47.442         0.43137E-04        45.999    %
 lbfgs> steps:   8349    -169.7565880        0.1850032295E-01   66.79%  47.425         0.34721E-04        45.980    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8350    -169.7561007        0.2729152134E-01   66.59%  47.341         0.33193E-03        45.813    %
 lbfgs> steps:   8351    -169.7560113        0.4017116584E-01   66.59%  47.323         0.76642E-04        45.805    %
 lbfgs> steps:   8352    -169.7562506        0.2305748579E-01   66.65%  47.334         0.11083E-03        45.849    %
 lbfgs> steps:   8353    -169.7563594        0.2113493490E-01   66.71%  47.352         0.59457E-04        45.881    %
 lbfgs> steps:   8354    -169.7563719        0.1552928979E-01   66.72%  47.352         0.24287E-04        45.882    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8355    -169.7563813        0.1901157891E-01   66.74%  47.365         0.46464E-04        45.885    %
 lbfgs> steps:   8356    -169.7563830        0.1797440733E-01   66.76%  47.376         0.46777E-04        45.883    %
 lbfgs> steps:   8357    -169.7563879        0.2427619049E-01   66.82%  47.429         0.10486E-03        45.889    %
 lbfgs> steps:   8358    -169.7564232        0.2068566993E-01   66.85%  47.433         0.23937E-04        45.908    %
 lbfgs> steps:   8359    -169.7564600        0.2025356010E-01   66.89%  47.450         0.38763E-04        45.934    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8360    -169.7564960        0.2069604599E-01   66.93%  47.482         0.53823E-04        45.952    %
 lbfgs> steps:   8361    -169.7565269        0.2169982093E-01   66.95%  47.501         0.30610E-04        45.962    %
 lbfgs> steps:   8362    -169.7565477        0.1887332414E-01   66.95%  47.496         0.13104E-04        45.969    %
 lbfgs> steps:   8363    -169.7566335        0.2653658926E-01   67.02%  47.549         0.10048E-03        46.014    %
 lbfgs> steps:   8364    -169.7566389        0.2361833709E-01   67.00%  47.518         0.32934E-04        46.009    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8365    -169.7566357        0.1634595294E-01   66.99%  47.496         0.28263E-04        46.001    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8366    -169.7566497        0.1503434915E-01   67.00%  47.504         0.13729E-04        46.008    %
 lbfgs> steps:   8367    -169.7566748        0.1444656378E-01   67.02%  47.519         0.18127E-04        46.018    %
 lbfgs> steps:   8368    -169.7568489        0.2612394178E-01   67.13%  47.746         0.19076E-03        46.067    %
 lbfgs> steps:   8369    -169.7568161        0.4900758624E-01   67.21%  47.774         0.75847E-04        46.119    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8370    -169.7567888        0.3203011602E-01   67.13%  47.609         0.12873E-03        46.078    %
 lbfgs> steps:   8371    -169.7564305        0.5650656694E-01   66.94%  47.453         0.13844E-03        45.974    %
 lbfgs> steps:   8372    -169.7567303        0.1749431418E-01   67.02%  47.500         0.63887E-04        46.016    %
 lbfgs> steps:   8373    -169.7568300        0.3861552679E-01   67.16%  47.663         0.13173E-03        46.094    %
 lbfgs> steps:   8374    -169.7568039        0.1728099006E-01   67.07%  47.550         0.80833E-04        46.048    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8375    -169.7567826        0.2868902080E-01   67.09%  47.564         0.20203E-04        46.058    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8376    -169.7568034        0.1485272029E-01   67.07%  47.552         0.11442E-04        46.050    %
 lbfgs> steps:   8377    -169.7568154        0.3221562607E-01   67.12%  47.597         0.41801E-04        46.072    %
 lbfgs> steps:   8378    -169.7568241        0.1423328644E-01   67.09%  47.570         0.26744E-04        46.060    %
 lbfgs> steps:   8379    -169.7568161        0.2118678641E-01   67.11%  47.581         0.14281E-04        46.069    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.5684341886E-13    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8380    -169.7568289        0.1354733908E-01   67.11%  47.582         0.63292E-05        46.070    %
 lbfgs> steps:   8381    -169.7568458        0.2507913935E-01   67.14%  47.612         0.26378E-04        46.086    %
 lbfgs> steps:   8382    -169.7568445        0.1336962344E-01   67.13%  47.600         0.14588E-04        46.082    %
 lbfgs> steps:   8383    -169.7568347        0.1725462872E-01   67.14%  47.610         0.15891E-04        46.092    %
 lbfgs> steps:   8384    -169.7568406        0.1495508452E-01   67.16%  47.620         0.86174E-05        46.100    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8385    -169.7567369        0.4796515806E-01   67.42%  47.933         0.22772E-03        46.279    %
 lbfgs> steps:   8386    -169.7568377        0.1991058952E-01   67.28%  47.751         0.11090E-03        46.183    %
 lbfgs> steps:   8387    -169.7567802        0.2963928944E-01   67.18%  47.643         0.80756E-04        46.115    %
 lbfgs> steps:   8388    -169.7568014        0.2102963927E-01   67.18%  47.641         0.81251E-05        46.114    %
 lbfgs> steps:   8389    -169.7567857        0.3208854812E-01   67.23%  47.696         0.46042E-04        46.149    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8390    -169.7567978        0.1425422744E-01   67.16%  47.623         0.50532E-04        46.100    %
 lbfgs> steps:   8391    -169.7567964        0.2139046542E-01   67.18%  47.643         0.15933E-04        46.113    %
 lbfgs> steps:   8392    -169.7568053        0.1094338375E-01   67.18%  47.642         0.66988E-05        46.112    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      495 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8393    -169.7568107        0.2100542086E-01   67.22%  47.678         0.24296E-04        46.136    %
 lbfgs> steps:   8394    -169.7568131        0.1241995145E-01   67.21%  47.667         0.90022E-05        46.129    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8395    -169.7568131        0.1403570289E-01   67.22%  47.678         0.94583E-05        46.135    %
 lbfgs> steps:   8396    -169.7568180        0.1238258462E-01   67.23%  47.694         0.10992E-04        46.145    %
 lbfgs> steps:   8397    -169.7566951        0.4323679296E-01   67.74%  48.281         0.34819E-03        46.479    %
 lbfgs> steps:   8398    -169.7568439        0.1945362888E-01   67.41%  47.874         0.23103E-03        46.254    %
 lbfgs> steps:   8399    -169.7566648        0.4410940264E-01   67.12%  47.580         0.20581E-03        46.061    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8400    -169.7567507        0.2242116638E-01   67.09%  47.556         0.21480E-04        46.044    %
 rwg> NEB coordinates were saved to xyz file "neb.8400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8400"
 lbfgs> steps:   8401    -169.7566708        0.5499153780E-01   67.33%  47.791         0.17317E-03        56.475    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8402    -169.7567690        0.2872297850E-01   67.13%  47.604         0.12561E-03        56.370    %
 lbfgs> steps:   8403    -169.7567083        0.3903964252E-01   67.09%  47.643         0.53004E-04        56.064    %
 lbfgs> steps:   8404    -169.7566813        0.3673550408E-01   67.02%  47.660         0.44427E-04        55.747    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8405    -169.7566207        0.3321499040E-01   66.93%  47.712         0.10283E-03        55.145    %
 lbfgs> steps:   8406    -169.7558822        0.7741946020E-01   67.38%  47.839         0.49614E-03        53.916    %
 lbfgs> steps:   8407    -169.7561209        0.4398061197E-01   67.44%  47.790         0.11105E-03        53.875    %
 lbfgs> steps:   8408    -169.7562338        0.2702772920E-01   67.24%  47.706         0.86963E-04        53.459    %
 lbfgs> steps:   8409    -169.7562131        0.3271714736E-01   67.04%  47.581         0.10633E-03        53.061    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8410    -169.7560775        0.3531494804E-01   66.89%  47.424         0.15217E-03        52.646    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8411    -169.7556686        0.4933096184E-01   66.88%  47.176         0.31363E-03        52.289    %
 lbfgs> steps:   8412    -169.7557207        0.2932503060E-01   67.03%  47.107         0.13054E-03        52.119    %
 lbfgs> steps:   8413    -169.7557530        0.3798311613E-01   67.20%  47.112         0.11294E-03        51.937    %
 lbfgs> steps:   8414    -169.7557686        0.3542432339E-01   67.28%  47.083         0.10880E-03        51.915    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8415    -169.7555881        0.4822608179E-01   67.35%  47.053         0.40115E-03        52.623    %
 lbfgs> steps:   8416    -169.7557136        0.3308209825E-01   67.21%  46.995         0.64838E-04        52.113    %
 lbfgs> steps:   8417    -169.7557297        0.3130192314E-01   67.01%  46.948         0.82724E-04        51.510    %
 lbfgs> steps:   8418    -169.7557172        0.3078200220E-01   66.74%  46.899         0.77038E-04        51.278    %
 lbfgs> steps:   8419    -169.7556404        0.2861664929E-01   66.21%  46.788         0.25671E-03        51.148    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8420    -169.7555192        0.4471050946E-01   65.80%  46.704         0.28663E-03        51.173    %
 lbfgs> steps:   8421    -169.7556259        0.2783724347E-01   65.79%  46.687         0.62170E-04        51.087    %
 lbfgs> steps:   8422    -169.7556776        0.3521437058E-01   66.01%  46.711         0.86618E-04        50.871    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      492 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8423    -169.7557201        0.2448892331E-01   65.90%  46.682         0.78115E-04        50.837    %
 lbfgs> steps:   8424    -169.7557349        0.3174079650E-01   65.81%  46.650         0.10912E-03        50.716    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8425    -169.7557673        0.3160269118E-01   65.82%  46.642         0.58809E-04        50.626    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      492 WMINUS and WPLUS=    0.8526512829E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8426    -169.7558244        0.2797169426E-01   65.79%  46.625         0.16069E-03        50.566    %
 lbfgs> steps:   8427    -169.7558269        0.4062660080E-01   65.84%  46.645         0.11535E-03        50.538    %
 lbfgs> steps:   8428    -169.7559215        0.2681037106E-01   65.85%  46.625         0.42576E-04        50.516    %
 lbfgs> steps:   8429    -169.7559647        0.3287750016E-01   65.88%  46.625         0.10327E-03        50.527    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8430    -169.7560154        0.2143796789E-01   65.88%  46.619         0.25398E-04        50.517    %
 lbfgs> steps:   8431    -169.7560361        0.2581974445E-01   65.89%  46.625         0.39122E-04        50.521    %
 lbfgs> steps:   8432    -169.7560586        0.2344208776E-01   65.88%  46.630         0.29782E-04        50.545    %
 lbfgs> steps:   8433    -169.7561099        0.3182130064E-01   65.83%  46.717         0.16447E-03        50.709    %
 lbfgs> steps:   8434    -169.7561641        0.2213840040E-01   65.85%  46.687         0.38995E-04        50.668    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8435    -169.7561909        0.1946511320E-01   65.87%  46.675         0.35593E-04        50.634    %
 lbfgs> steps:   8436    -169.7562296        0.1934142306E-01   65.89%  46.687         0.46650E-04        50.631    %
 lbfgs> steps:   8437    -169.7562778        0.2041874407E-01   65.91%  46.730         0.50738E-04        50.650    %
 lbfgs> steps:   8438    -169.7563260        0.1969136790E-01   65.93%  46.771         0.38883E-04        50.676    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2842170943E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8439    -169.7565246        0.3851195612E-01   66.04%  47.247         0.34206E-03        50.851    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8440    -169.7566096        0.3922333602E-01   66.03%  47.024         0.13563E-03        50.808    %
 lbfgs> steps:   8441    -169.7564935        0.2607738638E-01   65.87%  46.690         0.25565E-03        50.626    %
 lbfgs> steps:   8442    -169.7566157        0.2982948624E-01   65.92%  46.767         0.85889E-04        50.695    %
 lbfgs> steps:   8443    -169.7566558        0.1467776427E-01   65.93%  46.777         0.17827E-04        50.704    %
 lbfgs> steps:   8444    -169.7566825        0.3468664572E-01   66.00%  46.895         0.94517E-04        50.783    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8445    -169.7566971        0.1670816173E-01   65.96%  46.820         0.57788E-04        50.740    %
 lbfgs> steps:   8446    -169.7567003        0.2289659093E-01   65.97%  46.823         0.20729E-04        50.747    %
 lbfgs> steps:   8447    -169.7567134        0.1619041784E-01   65.97%  46.826         0.70552E-05        50.750    %
 lbfgs> steps:   8448    -169.7566891        0.3851547989E-01   66.03%  46.907         0.68902E-04        50.815    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8449    -169.7567351        0.1900509562E-01   66.00%  46.854         0.41632E-04        50.778    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8450    -169.7567287        0.1765273536E-01   65.99%  46.840         0.28938E-04        50.769    %
 lbfgs> steps:   8451    -169.7567376        0.1483833748E-01   65.99%  46.850         0.18227E-04        50.778    %
 lbfgs> steps:   8452    -169.7565827        0.5427542332E-01   66.00%  47.154         0.34129E-03        50.884    %
 lbfgs> steps:   8453    -169.7567587        0.2516871287E-01   66.00%  46.968         0.15956E-03        50.825    %
 lbfgs> steps:   8454    -169.7567204        0.2743032485E-01   65.98%  46.856         0.11022E-03        50.772    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8455    -169.7567470        0.1728979304E-01   65.98%  46.868         0.20531E-04        50.779    %
 lbfgs> steps:   8456    -169.7566695        0.4443100476E-01   66.01%  47.013         0.14855E-03        50.842    %
 lbfgs> steps:   8457    -169.7567546        0.1947268156E-01   66.00%  46.894         0.11511E-03        50.795    %
 lbfgs> steps:   8458    -169.7567369        0.2283665211E-01   66.01%  46.874         0.39577E-04        50.789    %
 lbfgs> steps:   8459    -169.7567514        0.1433973555E-01   66.01%  46.880         0.14254E-04        50.793    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8460    -169.7565594        0.5749347683E-01   66.03%  47.013         0.15619E-03        50.853    %
 lbfgs> steps:   8461    -169.7567559        0.2037969098E-01   66.03%  46.916         0.11647E-03        50.818    %
 lbfgs> steps:   8462    -169.7567349        0.2031923710E-01   66.05%  46.893         0.52141E-04        50.812    %
 lbfgs> steps:   8463    -169.7567465        0.1306070623E-01   66.06%  46.905         0.19746E-04        50.819    %
 lbfgs> steps:   8464    -169.7566137        0.4964965939E-01   66.10%  47.034         0.15679E-03        50.889    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.3694822226E-12    0.4263256415E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8465    -169.7567371        0.2255516317E-01   66.09%  46.951         0.10122E-03        50.850    %
 lbfgs> steps:   8466    -169.7566975        0.1766677967E-01   66.10%  46.919         0.68731E-04        50.828    %
 lbfgs> steps:   8467    -169.7567106        0.1231385049E-01   66.10%  46.936         0.33146E-04        50.842    %
 lbfgs> steps:   8468    -169.7567108        0.2154595841E-01   66.13%  46.987         0.66123E-04        50.875    %
 lbfgs> steps:   8469    -169.7566925        0.1974145213E-01   66.15%  46.997         0.26424E-04        50.880    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8470    -169.7562282        0.3369799619E-01   66.23%  47.344         0.45810E-03        50.869    %
 lbfgs> steps:   8471    -169.7563835        0.2902257461E-01   66.20%  47.203         0.11121E-03        50.878    %
 lbfgs> steps:   8472    -169.7565700        0.2386417298E-01   66.17%  47.066         0.15406E-03        50.895    %
 lbfgs> steps:   8473    -169.7565213        0.1923344372E-01   66.18%  47.104         0.75424E-04        50.891    %
 lbfgs> steps:   8474    -169.7564979        0.1616457809E-01   66.19%  47.126         0.48510E-04        50.892    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8475    -169.7563139        0.3252945849E-01   66.21%  47.244         0.22366E-03        50.882    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8476    -169.7563800        0.2818303059E-01   66.18%  47.183         0.56769E-04        50.889    %
 lbfgs> steps:   8477    -169.7562702        0.4643373686E-01   66.05%  47.110         0.19215E-03        50.846    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8478    -169.7564254        0.2389682436E-01   66.02%  47.053         0.73619E-04        50.835    %
 lbfgs> steps:   8479    -169.7564399        0.2720189701E-01   66.05%  47.045         0.30116E-04        50.839    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8480    -169.7564500        0.1882329727E-01   66.03%  47.040         0.18984E-04        50.832    %
 lbfgs> steps:   8481    -169.7564050        0.3037486096E-01   66.06%  47.066         0.64896E-04        50.835    %
 lbfgs> steps:   8482    -169.7564460        0.2143551706E-01   66.06%  47.048         0.24084E-04        50.829    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8483    -169.7564632        0.2638793172E-01   66.09%  47.025         0.64154E-04        50.813    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       15 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8484    -169.7564651        0.2136071626E-01   66.09%  47.025         0.34221E-04        50.799    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8485    -169.7564021        0.2727947498E-01   66.10%  47.042         0.10523E-03        50.762    %
 lbfgs> steps:   8486    -169.7564259        0.1983529723E-01   66.09%  47.037         0.21696E-04        50.750    %
 lbfgs> steps:   8487    -169.7564366        0.2671472720E-01   66.12%  47.047         0.33856E-04        50.749    %
 lbfgs> steps:   8488    -169.7564414        0.1957428678E-01   66.12%  47.047         0.27698E-04        50.741    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3979039320E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8489    -169.7563441        0.3666021724E-01   66.14%  47.072         0.12474E-03        50.737    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8490    -169.7564132        0.2323698808E-01   66.14%  47.063         0.25761E-04        50.730    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8491    -169.7564248        0.2612532595E-01   66.15%  47.058         0.52595E-04        50.711    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8492    -169.7564226        0.1889002462E-01   66.14%  47.060         0.43066E-04        50.701    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8493    -169.7563368        0.3323411162E-01   66.15%  47.094         0.13267E-03        50.685    %
 lbfgs> steps:   8494    -169.7563874        0.2201186679E-01   66.14%  47.081         0.25619E-04        50.677    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8495    -169.7563980        0.2598312173E-01   66.14%  47.071         0.46868E-04        50.657    %
 lbfgs> steps:   8496    -169.7563967        0.2172724635E-01   66.14%  47.075         0.45913E-04        50.645    %
 lbfgs> steps:   8497    -169.7563120        0.3517714524E-01   66.15%  47.110         0.17595E-03        50.616    %
 lbfgs> steps:   8498    -169.7563787        0.2324705230E-01   66.14%  47.092         0.34055E-04        50.608    %
 lbfgs> steps:   8499    -169.7564191        0.3191878393E-01   66.16%  47.076         0.63947E-04        50.599    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8500    -169.7564493        0.2323802453E-01   66.16%  47.067         0.22321E-04        50.599    %
 rwg> NEB coordinates were saved to xyz file "neb.8500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8500"
 lbfgs> steps:   8501    -169.7564608        0.4801905838E-01   66.16%  47.052         0.78862E-04        61.564    %
 lbfgs> steps:   8502    -169.7564931        0.4510128673E-01   66.13%  47.035         0.24478E-04        61.469    %
 lbfgs> steps:   8503    -169.7561679        0.8527552621E-01   65.24%  46.975         0.41957E-03        59.255    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8504    -169.7565544        0.5602517838E-01   64.83%  46.994         0.16802E-03        58.223    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      498 WMINUS and WPLUS=    0.1136868377E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8505    -169.7568490        0.5538263278E-01   64.88%  46.927         0.10636E-03        57.792    %
 lbfgs> steps:   8506    -169.7574184        0.7293810247E-01   65.15%  46.811         0.38560E-03        56.470    %
 lbfgs> steps:   8507    -169.7573089        0.1234529284       65.23%  46.857         0.40679E-03        55.156    %
 lbfgs> steps:   8508    -169.7584315        0.5169770266E-01   65.22%  46.782         0.76938E-04        55.287    %
 lbfgs> steps:   8509    -169.7588238        0.4208960383E-01   65.24%  46.667         0.95487E-04        55.443    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8510    -169.7591399        0.4099478083E-01   65.23%  46.569         0.10467E-03        55.557    %
 lbfgs> steps:   8511    -169.7593266        0.8567605681E-01   65.00%  46.478         0.23299E-03        55.458    %
 lbfgs> steps:   8512    -169.7598333        0.3361923188E-01   65.06%  46.455         0.50714E-04        55.405    %
 lbfgs> steps:   8513    -169.7599174        0.3238188736E-01   65.22%  46.449         0.68561E-04        55.321    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8514    -169.7600620        0.3162072836E-01   65.32%  46.452         0.74300E-04        55.141    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8515    -169.7603471        0.3247406900E-01   65.46%  46.491         0.14122E-03        54.745    %
 lbfgs> steps:   8516    -169.7606228        0.3591168595E-01   65.57%  46.522         0.10500E-03        54.460    %
 lbfgs> steps:   8517    -169.7609303        0.3282285989E-01   65.66%  46.534         0.85115E-04        54.245    %
 lbfgs> steps:   8518    -169.7617770        0.4398312182E-01   65.83%  46.643         0.29011E-03        53.550    %
 lbfgs> steps:   8519    -169.7621217        0.5154555196E-01   65.86%  46.646         0.10561E-03        53.417    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8520    -169.7621548        0.3554601986E-01   65.84%  46.574         0.77545E-04        53.619    %
 lbfgs> steps:   8521    -169.7620031        0.3115809900E-01   65.76%  46.481         0.15499E-03        53.999    %
 lbfgs> steps:   8522    -169.7622452        0.2548528095E-01   65.79%  46.487         0.61079E-04        53.879    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1989519660E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8523    -169.7624320        0.2591865090E-01   65.84%  46.500         0.49133E-04        53.788    %
 lbfgs> steps:   8524    -169.7630226        0.3266643631E-01   65.96%  46.537         0.17230E-03        53.532    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8525    -169.7638108        0.3760312767E-01   66.12%  46.614         0.24244E-03        53.152    %
 lbfgs> steps:   8526    -169.7642562        0.2846741150E-01   66.20%  46.639         0.11818E-03        53.006    %
 lbfgs> steps:   8527    -169.7646195        0.3305559012E-01   66.29%  46.656         0.11657E-03        52.902    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.2273736754E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8528    -169.7647894        0.2716092163E-01   66.33%  46.654         0.49751E-04        52.872    %
 lbfgs> steps:   8529    -169.7649685        0.3296627242E-01   66.38%  46.648         0.87037E-04        52.872    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8530    -169.7649973        0.2786864941E-01   66.37%  46.630         0.29241E-04        52.912    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      496 WMINUS and WPLUS=    0.2273736754E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8531    -169.7649479        0.2619686405E-01   66.32%  46.593         0.65546E-04        53.002    %
 lbfgs> steps:   8532    -169.7649671        0.2129065493E-01   66.30%  46.584         0.25579E-04        53.028    %
 lbfgs> steps:   8533    -169.7649906        0.2370919355E-01   66.29%  46.584         0.37532E-04        53.074    %
 lbfgs> steps:   8534    -169.7650001        0.2221627580E-01   66.28%  46.586         0.28885E-04        53.110    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8535    -169.7650283        0.2435235538E-01   66.24%  46.623         0.84120E-04        53.199    %
 lbfgs> steps:   8536    -169.7650797        0.2261003054E-01   66.28%  46.634         0.28082E-04        53.221    %
 lbfgs> steps:   8537    -169.7651286        0.2031137220E-01   66.32%  46.644         0.28855E-04        53.228    %
 lbfgs> steps:   8538    -169.7651979        0.2518092645E-01   66.39%  46.706         0.71182E-04        53.235    %
 lbfgs> steps:   8539    -169.7652468        0.2140601443E-01   66.40%  46.715         0.25710E-04        53.258    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8540    -169.7652708        0.1803621832E-01   66.40%  46.716         0.17074E-04        53.277    %
 lbfgs> steps:   8541    -169.7653440        0.2277485714E-01   66.44%  46.777         0.75306E-04        53.362    %
 lbfgs> steps:   8542    -169.7653979        0.2327863441E-01   66.46%  46.806         0.33807E-04        53.385    %
 lbfgs> steps:   8543    -169.7654399        0.1867305760E-01   66.47%  46.817         0.19014E-04        53.386    %
 lbfgs> steps:   8544    -169.7655198        0.4533414607E-01   66.55%  47.073         0.23035E-03        53.466    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8545    -169.7656043        0.2116330526E-01   66.52%  46.905         0.12369E-03        53.436    %
 lbfgs> steps:   8546    -169.7655689        0.3119379369E-01   66.51%  46.874         0.43170E-04        53.440    %
 lbfgs> steps:   8547    -169.7656268        0.1636714615E-01   66.51%  46.882         0.18697E-04        53.444    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1989519660E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8548    -169.7656447        0.4124058276E-01   66.55%  46.985         0.97669E-04        53.489    %
 lbfgs> steps:   8549    -169.7656872        0.2023510377E-01   66.53%  46.915         0.57985E-04        53.471    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8550    -169.7656771        0.2330777758E-01   66.52%  46.897         0.28931E-04        53.478    %
 lbfgs> steps:   8551    -169.7656976        0.1586594979E-01   66.52%  46.900         0.98150E-05        53.480    %
 lbfgs> steps:   8552    -169.7657164        0.3838649677E-01   66.55%  46.960         0.77758E-04        53.519    %
 lbfgs> steps:   8553    -169.7657463        0.2126946676E-01   66.52%  46.918         0.36072E-04        53.501    %
 lbfgs> steps:   8554    -169.7657184        0.2250612528E-01   66.48%  46.892         0.37481E-04        53.489    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8555    -169.7657447        0.1518186030E-01   66.48%  46.897         0.15523E-04        53.492    %
 lbfgs> steps:   8556    -169.7657805        0.3728293484E-01   66.50%  46.957         0.97238E-04        53.531    %
 lbfgs> steps:   8557    -169.7657986        0.2258735853E-01   66.47%  46.918         0.35202E-04        53.506    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.2557953849E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8558    -169.7657598        0.2214909759E-01   66.41%  46.885         0.48689E-04        53.472    %
 lbfgs> steps:   8559    -169.7657928        0.1465134204E-01   66.41%  46.891         0.22092E-04        53.476    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8560    -169.7658583        0.3451930364E-01   66.44%  46.947         0.10912E-03        53.514    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2557953849E-12    0.3979039320E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8561    -169.7658657        0.2345293754E-01   66.40%  46.914         0.31737E-04        53.483    %
tangent vector problem for image       14 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8562    -169.7658145        0.2726090356E-01   66.32%  46.874         0.64858E-04        53.420    %
 lbfgs> steps:   8563    -169.7658686        0.1867910839E-01   66.32%  46.878         0.32811E-04        53.424    %
 lbfgs> steps:   8564    -169.7659425        0.4456879217E-01   66.34%  46.960         0.17411E-03        53.471    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8565    -169.7659790        0.2413955312E-01   66.29%  46.900         0.62152E-04        53.418    %
 lbfgs> steps:   8566    -169.7659512        0.2364016593E-01   66.23%  46.858         0.52457E-04        53.356    %
 lbfgs> steps:   8567    -169.7659953        0.1857646579E-01   66.22%  46.858         0.37470E-04        53.349    %
 lbfgs> steps:   8568    -169.7661879        0.4265816918E-01   66.16%  46.960         0.30024E-03        53.319    %
tangent vector problem for image      496 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8569    -169.7662158        0.2594763356E-01   66.13%  46.892         0.65898E-04        53.279    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8570    -169.7661688        0.2970412382E-01   66.07%  46.822         0.73353E-04        53.207    %
 lbfgs> steps:   8571    -169.7662440        0.2223598944E-01   66.05%  46.823         0.56431E-04        53.191    %
 lbfgs> steps:   8572    -169.7664128        0.3624259023E-01   66.00%  46.882         0.20901E-03        53.174    %
 lbfgs> steps:   8573    -169.7664255        0.2500948444E-01   65.96%  46.821         0.49828E-04        53.128    %
 lbfgs> steps:   8574    -169.7663915        0.3489921589E-01   65.93%  46.754         0.72684E-04        53.074    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8575    -169.7664582        0.2677735625E-01   65.90%  46.733         0.44441E-04        53.046    %
 lbfgs> steps:   8576    -169.7665848        0.2900685993E-01   65.81%  46.687         0.13833E-03        52.974    %
 lbfgs> steps:   8577    -169.7666301        0.2313773845E-01   65.75%  46.650         0.63012E-04        52.910    %
 lbfgs> steps:   8578    -169.7667458        0.2818758993E-01   65.74%  46.638         0.77715E-04        52.889    %
 lbfgs> steps:   8579    -169.7668797        0.2733610198E-01   65.75%  46.638         0.72195E-04        52.881    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8580    -169.7671019        0.4203931418E-01   65.74%  46.729         0.20310E-03        52.857    %
 lbfgs> steps:   8581    -169.7671666        0.4251764236E-01   65.82%  46.735         0.10504E-03        52.943    %
 lbfgs> steps:   8582    -169.7671512        0.3010356251E-01   65.93%  46.695         0.11852E-03        53.052    %
 lbfgs> steps:   8583    -169.7668192        0.3331096628E-01   65.94%  46.703         0.21003E-03        53.088    %
 lbfgs> steps:   8584    -169.7670336        0.1652965014E-01   65.96%  46.664         0.10689E-03        53.086    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8585    -169.7671623        0.2387377571E-01   65.97%  46.689         0.88401E-04        53.078    %
 lbfgs> steps:   8586    -169.7671187        0.1288594154E-01   65.98%  46.678         0.43035E-04        53.091    %
 lbfgs> steps:   8587    -169.7671056        0.1443058611E-01   66.00%  46.692         0.17379E-04        53.104    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8588    -169.7671171        0.1254774439E-01   66.03%  46.711         0.99968E-05        53.117    %
 lbfgs> steps:   8589    -169.7671579        0.2053543360E-01   66.18%  46.854         0.72791E-04        53.200    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8590    -169.7671850        0.2049170491E-01   66.17%  46.833         0.26894E-04        53.192    %
 lbfgs> steps:   8591    -169.7671693        0.1337930277E-01   66.15%  46.812         0.13545E-04        53.180    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8592    -169.7671467        0.1934112329E-01   66.18%  46.846         0.27168E-04        53.195    %
 lbfgs> steps:   8593    -169.7671628        0.1334788633E-01   66.18%  46.839         0.10528E-04        53.191    %
 lbfgs> steps:   8594    -169.7671878        0.1943629077E-01   66.21%  46.860         0.21721E-04        53.199    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8595    -169.7671761        0.1407813298E-01   66.21%  46.858         0.10240E-04        53.194    %
 lbfgs> steps:   8596    -169.7671178        0.1945517467E-01   66.23%  46.891         0.43662E-04        53.189    %
 lbfgs> steps:   8597    -169.7671262        0.1752074782E-01   66.25%  46.901         0.19414E-04        53.184    %
 lbfgs> steps:   8598    -169.7671568        0.2307052653E-01   66.29%  46.934         0.73859E-04        53.163    %
 lbfgs> steps:   8599    -169.7671589        0.1755200783E-01   66.29%  46.939         0.97086E-05        53.162    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8600    -169.7671386        0.1946093470E-01   66.31%  46.961         0.25935E-04        53.160    %
 rwg> NEB coordinates were saved to xyz file "neb.8600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8600"
 lbfgs> steps:   8601    -169.7671520        0.4721476806E-01   66.32%  46.971         0.23024E-04        63.846    %
 lbfgs> steps:   8602    -169.7671675        0.4945510561E-01   66.32%  46.971         0.24640E-04        63.832    %
 lbfgs> steps:   8603    -169.7671644        0.4741764716E-01   66.32%  46.977         0.13990E-04        63.812    %
 lbfgs> steps:   8604    -169.7668944        0.6388877598E-01   66.30%  47.145         0.23737E-03        63.530    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8605    -169.7669051        0.5529040904E-01   66.13%  47.016         0.10384E-03        63.282    %
 lbfgs> steps:   8606    -169.7662609        0.8434425110E-01   65.42%  46.809         0.28818E-03        62.027    %
 lbfgs> steps:   8607    -169.7663476        0.6367032759E-01   65.00%  46.723         0.15146E-03        61.188    %
 lbfgs> steps:   8608    -169.7662177        0.6884357784E-01   64.47%  46.566         0.33955E-03        59.209    %
 lbfgs> steps:   8609    -169.7662284        0.8823827182E-01   64.36%  46.424         0.38701E-03        57.339    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8610    -169.7666351        0.8234759747E-01   64.52%  46.322         0.38222E-03        56.391    %
 lbfgs> steps:   8611    -169.7672758        0.4535894914E-01   64.55%  46.301         0.91337E-04        56.279    %
 lbfgs> steps:   8612    -169.7677412        0.4735697847E-01   64.61%  46.319         0.17281E-03        56.321    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.3979039320E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      491 WMINUS and WPLUS=    0.3979039320E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8613    -169.7680811        0.4083967444E-01   64.63%  46.329         0.99828E-04        56.166    %
 lbfgs> steps:   8614    -169.7684573        0.3627527976E-01   64.63%  46.354         0.12377E-03        55.889    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8615    -169.7687460        0.4213321892E-01   64.66%  46.355         0.10674E-03        55.601    %
 lbfgs> steps:   8616    -169.7692635        0.3857227025E-01   64.74%  46.323         0.21944E-03        54.933    %
 lbfgs> steps:   8617    -169.7695361        0.5153047826E-01   64.92%  46.256         0.16459E-03        54.545    %
 lbfgs> steps:   8618    -169.7696407        0.3285403189E-01   64.92%  46.207         0.61556E-04        54.624    %
 lbfgs> steps:   8619    -169.7694836        0.2857601546E-01   64.88%  46.180         0.11142E-03        54.911    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8620    -169.7694980        0.2246328396E-01   64.88%  46.181         0.24677E-04        54.955    %
 lbfgs> steps:   8621    -169.7695064        0.2353141948E-01   64.89%  46.198         0.32783E-04        55.010    %
 lbfgs> steps:   8622    -169.7694958        0.2002020363E-01   64.89%  46.214         0.25198E-04        55.058    %
 lbfgs> steps:   8623    -169.7694624        0.2475589266E-01   64.91%  46.306         0.78675E-04        55.146    %
 lbfgs> steps:   8624    -169.7694983        0.2061083929E-01   64.93%  46.309         0.18029E-04        55.130    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8625    -169.7695423        0.2170309015E-01   64.97%  46.338         0.35805E-04        55.107    %
 lbfgs> steps:   8626    -169.7695865        0.2252343424E-01   65.02%  46.391         0.52133E-04        55.082    %
 lbfgs> steps:   8627    -169.7696477        0.2943710785E-01   65.14%  46.528         0.11707E-03        55.031    %
 lbfgs> steps:   8628    -169.7696940        0.2337954241E-01   65.16%  46.537         0.29628E-04        55.027    %
 lbfgs> steps:   8629    -169.7697275        0.2279392006E-01   65.20%  46.570         0.45208E-04        55.027    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8630    -169.7697699        0.2383602294E-01   65.28%  46.646         0.91418E-04        55.033    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8631    -169.7698079        0.2925316149E-01   65.36%  46.722         0.10406E-03        55.019    %
 lbfgs> steps:   8632    -169.7698380        0.2200922089E-01   65.33%  46.685         0.27201E-04        55.004    %
 lbfgs> steps:   8633    -169.7698568        0.2165433065E-01   65.33%  46.672         0.40250E-04        54.974    %
 lbfgs> steps:   8634    -169.7698736        0.1833886288E-01   65.34%  46.675         0.29773E-04        54.954    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.3979039320E-12    0.3694822226E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8635    -169.7699031        0.2510928875E-01   65.38%  46.714         0.87452E-04        54.911    %
 lbfgs> steps:   8636    -169.7699299        0.2137469905E-01   65.39%  46.716         0.45679E-04        54.876    %
 lbfgs> steps:   8637    -169.7699929        0.3399689943E-01   65.50%  46.763         0.19850E-03        54.750    %
 lbfgs> steps:   8638    -169.7700279        0.2711737238E-01   65.47%  46.717         0.53204E-04        54.767    %
 lbfgs> steps:   8639    -169.7700214        0.2185451062E-01   65.40%  46.656         0.72692E-04        54.779    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8640    -169.7700401        0.1853170004E-01   65.40%  46.637         0.30554E-04        54.744    %
 lbfgs> steps:   8641    -169.7700604        0.1665732682E-01   65.40%  46.632         0.28410E-04        54.715    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8642    -169.7700851        0.1888560745E-01   65.42%  46.628         0.41328E-04        54.674    %
 lbfgs> steps:   8643    -169.7701203        0.2101595515E-01   65.44%  46.624         0.71632E-04        54.603    %
 lbfgs> steps:   8644    -169.7701803        0.2891557278E-01   65.49%  46.634         0.12354E-03        54.489    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8645    -169.7702300        0.2323558346E-01   65.50%  46.632         0.27952E-04        54.493    %
 lbfgs> steps:   8646    -169.7702608        0.2360813761E-01   65.51%  46.638         0.47095E-04        54.512    %
 lbfgs> steps:   8647    -169.7702677        0.2230291451E-01   65.49%  46.647         0.52304E-04        54.531    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8648    -169.7702708        0.1813661223E-01   65.47%  46.644         0.30296E-04        54.551    %
 lbfgs> steps:   8649    -169.7702803        0.1555616556E-01   65.48%  46.641         0.12848E-04        54.560    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8650    -169.7702935        0.1392049119E-01   65.49%  46.648         0.23510E-04        54.579    %
 lbfgs> steps:   8651    -169.7703044        0.1347299327E-01   65.51%  46.665         0.14856E-04        54.597    %
 lbfgs> steps:   8652    -169.7703287        0.1340560075E-01   65.55%  46.709         0.27705E-04        54.632    %
 lbfgs> steps:   8653    -169.7703757        0.1981450582E-01   65.65%  46.828         0.63114E-04        54.718    %
 lbfgs> steps:   8654    -169.7703962        0.2114149920E-01   65.67%  46.842         0.20070E-04        54.729    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8655    -169.7703999        0.1559288436E-01   65.65%  46.816         0.19370E-04        54.710    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8656    -169.7704234        0.1823088207E-01   65.68%  46.852         0.38791E-04        54.730    %
 lbfgs> steps:   8657    -169.7704387        0.1410679478E-01   65.70%  46.873         0.16548E-04        54.747    %
 lbfgs> steps:   8658    -169.7704680        0.2216053401E-01   65.76%  46.951         0.48958E-04        54.808    %
 lbfgs> steps:   8659    -169.7704683        0.1566399406E-01   65.74%  46.932         0.97559E-05        54.795    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8660    -169.7704612        0.2441291711E-01   65.73%  46.953         0.51046E-04        54.811    %
 lbfgs> steps:   8661    -169.7704709        0.2010077572E-01   65.73%  46.952         0.71665E-05        54.812    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8662    -169.7704231        0.3562133050E-01   65.72%  46.993         0.87494E-04        54.859    %
 lbfgs> steps:   8663    -169.7704591        0.2225894684E-01   65.68%  46.970         0.27490E-04        54.842    %
 lbfgs> steps:   8664    -169.7704160        0.2990871989E-01   65.63%  46.919         0.33902E-04        54.807    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8665    -169.7704444        0.1956947351E-01   65.62%  46.925         0.15749E-04        54.816    %
 lbfgs> steps:   8666    -169.7703805        0.3991327997E-01   65.65%  46.975         0.58932E-04        54.868    %
 lbfgs> steps:   8667    -169.7704455        0.1752676780E-01   65.61%  46.922         0.39903E-04        54.825    %
 lbfgs> steps:   8668    -169.7704353        0.2271275333E-01   65.60%  46.904         0.23821E-04        54.811    %
 lbfgs> steps:   8669    -169.7704443        0.1616376785E-01   65.60%  46.907         0.72575E-05        54.814    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8670    -169.7703966        0.3571466092E-01   65.61%  46.946         0.44800E-04        54.852    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8671    -169.7704466        0.1677232244E-01   65.59%  46.911         0.34299E-04        54.821    %
 lbfgs> steps:   8672    -169.7704349        0.2151916004E-01   65.58%  46.893         0.31568E-04        54.805    %
 lbfgs> steps:   8673    -169.7704407        0.1696826983E-01   65.58%  46.894         0.69242E-05        54.807    %
 lbfgs> steps:   8674    -169.7703911        0.3318566524E-01   65.57%  46.918         0.53808E-04        54.838    %
tangent vector problem for image       19 WMINUS and WPLUS=     0.000000000        0.3410605132E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8675    -169.7704200        0.1999072592E-01   65.55%  46.887         0.33909E-04        54.811    %
 lbfgs> steps:   8676    -169.7703865        0.2550953192E-01   65.54%  46.862         0.43834E-04        54.788    %
 lbfgs> steps:   8677    -169.7704038        0.1330678696E-01   65.53%  46.864         0.15029E-04        54.794    %
 lbfgs> steps:   8678    -169.7703895        0.2942907206E-01   65.55%  46.897         0.41346E-04        54.825    %
 lbfgs> steps:   8679    -169.7704075        0.1488201869E-01   65.54%  46.875         0.26880E-04        54.805    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8680    -169.7704018        0.1762458448E-01   65.54%  46.873         0.14038E-04        54.801    %
 lbfgs> steps:   8681    -169.7704080        0.1143687611E-01   65.54%  46.877         0.85925E-05        54.806    %
 lbfgs> steps:   8682    -169.7704143        0.1721734206E-01   65.55%  46.896         0.20141E-04        54.825    %
 lbfgs> steps:   8683    -169.7704163        0.1356449387E-01   65.56%  46.898         0.57443E-05        54.827    %
 lbfgs> steps:   8684    -169.7704107        0.1887469260E-01   65.59%  46.938         0.42017E-04        54.865    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8685    -169.7704103        0.1872467702E-01   65.61%  46.968         0.31956E-04        54.897    %
 lbfgs> steps:   8686    -169.7703822        0.2501096184E-01   65.66%  47.030         0.69156E-04        54.970    %
 lbfgs> steps:   8687    -169.7704145        0.1404704901E-01   65.63%  46.992         0.39777E-04        54.928    %
 lbfgs> steps:   8688    -169.7704162        0.1727077836E-01   65.64%  46.991         0.15424E-04        54.923    %
 lbfgs> steps:   8689    -169.7704187        0.1738037854E-01   65.63%  46.979         0.20878E-04        54.909    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8690    -169.7704098        0.1990828622E-01   65.63%  46.967         0.53835E-04        54.889    %
 lbfgs> steps:   8691    -169.7704206        0.1364941081E-01   65.64%  46.978         0.28239E-04        54.903    %
 lbfgs> steps:   8692    -169.7704224        0.1329871816E-01   65.66%  47.002         0.34487E-04        54.929    %
 lbfgs> steps:   8693    -169.7704242        0.1253655186E-01   65.67%  47.024         0.18115E-04        54.950    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8694    -169.7704278        0.1053214721E-01   65.69%  47.035         0.61119E-05        54.958    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8695    -169.7700555        0.7688246529E-01   66.17%  47.494         0.22725E-03        55.339    %
 lbfgs> steps:   8696    -169.7704414        0.2434033799E-01   65.83%  47.155         0.18282E-03        55.044    %
 lbfgs> steps:   8697    -169.7703734        0.2886533550E-01   65.62%  46.969         0.92856E-04        54.901    %
 lbfgs> steps:   8698    -169.7703793        0.2385972764E-01   65.60%  46.956         0.83047E-05        54.892    %
 lbfgs> steps:   8699    -169.7703809        0.2251887258E-01   65.63%  46.987         0.26688E-04        54.917    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8700    -169.7703844        0.1183850670E-01   65.60%  46.956         0.17180E-04        54.893    %
 rwg> NEB coordinates were saved to xyz file "neb.8700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8700"
 lbfgs> steps:   8701    -169.7704001        0.4676298820E-01   65.66%  47.010         0.27831E-04        62.749    %
 lbfgs> steps:   8702    -169.7704093        0.4690597710E-01   65.72%  47.062         0.26329E-04        62.768    %
 lbfgs> steps:   8703    -169.7704057        0.5173318729E-01   66.00%  47.338         0.13188E-03        62.833    %
 lbfgs> steps:   8704    -169.7703302        0.6113879761E-01   65.98%  47.353         0.40562E-04        62.715    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8705    -169.7703195        0.5960133768E-01   65.82%  47.220         0.65475E-04        62.538    %
tangent vector problem for image      483 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8706    -169.7695412        0.8333279765E-01   65.05%  46.704         0.34418E-03        60.712    %
tangent vector problem for image       18 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8707    -169.7693279        0.5420465312E-01   64.72%  46.531         0.26397E-03        59.125    %
 lbfgs> steps:   8708    -169.7688714        0.5405462307E-01   64.65%  46.480         0.30702E-03        57.610    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8709    -169.7685891        0.6886238352E-01   65.53%  46.641         0.47777E-03        56.098    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8710    -169.7681767        0.9754301308E-01   66.49%  46.813         0.36639E-03        55.404    %
 lbfgs> steps:   8711    -169.7689610        0.3144595782E-01   65.92%  46.743         0.18477E-03        55.543    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8712    -169.7690665        0.2987905444E-01   65.78%  46.776         0.70496E-04        55.487    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8713    -169.7691439        0.2876080034E-01   65.72%  46.837         0.10554E-03        55.329    %
 lbfgs> steps:   8714    -169.7688064        0.6943785072E-01   65.67%  46.925         0.22847E-03        55.202    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8715    -169.7690982        0.2756005308E-01   65.69%  46.882         0.52830E-04        55.008    %
 lbfgs> steps:   8716    -169.7690662        0.2677844404E-01   65.69%  46.854         0.55570E-04        54.833    %
 lbfgs> steps:   8717    -169.7689628        0.3117392578E-01   65.68%  46.815         0.10596E-03        54.544    %
 lbfgs> steps:   8718    -169.7686326        0.4620209399E-01   65.89%  46.724         0.25435E-03        53.862    %
 lbfgs> steps:   8719    -169.7686616        0.2961083813E-01   65.91%  46.663         0.82517E-04        53.626    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8720    -169.7686862        0.2949290176E-01   65.82%  46.619         0.47308E-04        53.600    %
 lbfgs> steps:   8721    -169.7686793        0.2715600165E-01   65.76%  46.575         0.45978E-04        53.532    %
 lbfgs> steps:   8722    -169.7685625        0.3305033925E-01   65.56%  46.486         0.13298E-03        53.345    %
 lbfgs> steps:   8723    -169.7685917        0.2377865997E-01   65.53%  46.462         0.35751E-04        53.288    %
 lbfgs> steps:   8724    -169.7686116        0.2455113971E-01   65.56%  46.463         0.28671E-04        53.267    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.8526512829E-13    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8725    -169.7686134        0.2256687975E-01   65.55%  46.456         0.34308E-04        53.235    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8726    -169.7685709        0.2496162155E-01   65.50%  46.453         0.77912E-04        53.154    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8727    -169.7685710        0.2023892259E-01   65.47%  46.445         0.35244E-04        53.118    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8728    -169.7685634        0.2168696623E-01   65.45%  46.444         0.36338E-04        53.092    %
 lbfgs> steps:   8729    -169.7685350        0.2203265109E-01   65.41%  46.445         0.62558E-04        53.045    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8730    -169.7684765        0.2890028643E-01   65.36%  46.457         0.95470E-04        52.976    %
 lbfgs> steps:   8731    -169.7684890        0.2056968496E-01   65.34%  46.453         0.36807E-04        52.944    %
 lbfgs> steps:   8732    -169.7684880        0.2422431261E-01   65.35%  46.457         0.41430E-04        52.920    %
 lbfgs> steps:   8733    -169.7684862        0.1936051643E-01   65.34%  46.453         0.28145E-04        52.891    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8734    -169.7684560        0.2609239716E-01   65.34%  46.457         0.67197E-04        52.836    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8735    -169.7684738        0.2108817639E-01   65.35%  46.455         0.13919E-04        52.830    %
 lbfgs> steps:   8736    -169.7684820        0.2217678017E-01   65.37%  46.453         0.33925E-04        52.825    %
 lbfgs> steps:   8737    -169.7684867        0.1931206730E-01   65.38%  46.454         0.21019E-04        52.812    %
 lbfgs> steps:   8738    -169.7684783        0.2407246652E-01   65.42%  46.476         0.70302E-04        52.785    %
 lbfgs> steps:   8739    -169.7685027        0.1835281423E-01   65.43%  46.473         0.15592E-04        52.792    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8740    -169.7685230        0.1858821125E-01   65.45%  46.475         0.26822E-04        52.810    %
 lbfgs> steps:   8741    -169.7685363        0.1613886059E-01   65.47%  46.479         0.20682E-04        52.822    %
 lbfgs> steps:   8742    -169.7685475        0.2104517790E-01   65.52%  46.514         0.49284E-04        52.846    %
 lbfgs> steps:   8743    -169.7685560        0.1407502590E-01   65.52%  46.510         0.14604E-04        52.842    %
 lbfgs> steps:   8744    -169.7685592        0.1428761439E-01   65.53%  46.519         0.12363E-04        52.846    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8745    -169.7685617        0.1361526398E-01   65.56%  46.541         0.19451E-04        52.852    %
 lbfgs> steps:   8746    -169.7685639        0.1671260031E-01   65.65%  46.610         0.41813E-04        52.869    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.5684341886E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8747    -169.7685614        0.2029186066E-01   65.71%  46.667         0.32588E-04        52.880    %
 lbfgs> steps:   8748    -169.7685705        0.1384487158E-01   65.69%  46.644         0.15625E-04        52.878    %
 lbfgs> steps:   8749    -169.7685710        0.1750877565E-01   65.72%  46.669         0.17655E-04        52.889    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8750    -169.7685724        0.1335679907E-01   65.74%  46.682         0.93371E-05        52.892    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8751    -169.7683918        0.4557289295E-01   66.00%  46.928         0.14017E-03        52.949    %
 lbfgs> steps:   8752    -169.7685533        0.1979253944E-01   65.83%  46.761         0.89746E-04        52.909    %
 lbfgs> steps:   8753    -169.7685188        0.2731864060E-01   65.78%  46.717         0.29736E-04        52.893    %
 lbfgs> steps:   8754    -169.7685441        0.1616473215E-01   65.78%  46.718         0.91485E-05        52.892    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8755    -169.7683985        0.4801421678E-01   65.91%  46.828         0.65173E-04        52.921    %
 lbfgs> steps:   8756    -169.7685344        0.1634328213E-01   65.81%  46.738         0.50358E-04        52.892    %
 lbfgs> steps:   8757    -169.7685155        0.2203712951E-01   65.80%  46.729         0.14996E-04        52.887    %
 lbfgs> steps:   8758    -169.7685264        0.1214164698E-01   65.80%  46.732         0.68022E-05        52.887    %
 lbfgs> steps:   8759    -169.7684853        0.3191931059E-01   65.86%  46.781         0.30958E-04        52.901    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8760    -169.7685200        0.1404267451E-01   65.82%  46.747         0.21745E-04        52.889    %
 lbfgs> steps:   8761    -169.7685055        0.1802874969E-01   65.81%  46.742         0.12654E-04        52.884    %
 lbfgs> steps:   8762    -169.7685100        0.1127617355E-01   65.82%  46.747         0.51135E-05        52.885    %
 lbfgs> steps:   8763    -169.7684944        0.2347768247E-01   65.85%  46.780         0.20294E-04        52.893    %
 lbfgs> steps:   8764    -169.7684980        0.1335222130E-01   65.83%  46.763         0.12023E-04        52.885    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8765    -169.7684781        0.1469909091E-01   65.83%  46.762         0.15081E-04        52.879    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2273736754E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8766    -169.7684718        0.1129638288E-01   65.83%  46.769         0.66021E-05        52.877    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3126388037E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8767    -169.7683346        0.2959687616E-01   65.92%  46.863         0.82393E-04        52.870    %
 lbfgs> steps:   8768    -169.7683654        0.1839840167E-01   65.88%  46.825         0.20180E-04        52.857    %
 lbfgs> steps:   8769    -169.7683102        0.2170543102E-01   65.84%  46.802         0.26584E-04        52.832    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8770    -169.7683299        0.1183699852E-01   65.86%  46.812         0.95318E-05        52.837    %
 lbfgs> steps:   8771    -169.7682573        0.3832099301E-01   65.95%  46.889         0.43907E-04        52.865    %
 lbfgs> steps:   8772    -169.7683202        0.1674572466E-01   65.88%  46.831         0.31094E-04        52.840    %
 lbfgs> steps:   8773    -169.7683159        0.1918606055E-01   65.86%  46.810         0.16900E-04        52.832    %
 lbfgs> steps:   8774    -169.7683220        0.1257078535E-01   65.87%  46.817         0.58947E-05        52.835    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8775    -169.7682385        0.4042679090E-01   65.97%  46.893         0.46310E-04        52.866    %
 lbfgs> steps:   8776    -169.7683174        0.1649070130E-01   65.90%  46.835         0.32944E-04        52.841    %
 lbfgs> steps:   8777    -169.7683033        0.1960650569E-01   65.87%  46.810         0.21813E-04        52.833    %
 lbfgs> steps:   8778    -169.7683079        0.1253769318E-01   65.88%  46.818         0.66331E-05        52.835    %
 lbfgs> steps:   8779    -169.7682013        0.4166774488E-01   65.97%  46.896         0.50224E-04        52.862    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8780    -169.7682928        0.1675125769E-01   65.90%  46.835         0.35978E-04        52.839    %
 lbfgs> steps:   8781    -169.7682739        0.1934016480E-01   65.87%  46.809         0.23661E-04        52.832    %
 lbfgs> steps:   8782    -169.7682804        0.1065785436E-01   65.88%  46.819         0.89115E-05        52.834    %
 lbfgs> steps:   8783    -169.7682276        0.3384009667E-01   65.96%  46.881         0.41610E-04        52.852    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8784    -169.7682722        0.1529466359E-01   65.91%  46.837         0.29425E-04        52.838    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8785    -169.7682574        0.1973081933E-01   65.89%  46.823         0.17610E-04        52.836    %
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8786    -169.7682656        0.9693837050E-02   65.90%  46.830         0.94331E-05        52.836    %
 lbfgs> steps:   8787    -169.7682605        0.2128868878E-01   65.93%  46.860         0.20194E-04        52.844    %
 lbfgs> steps:   8788    -169.7682626        0.1149080249E-01   65.91%  46.844         0.11597E-04        52.839    %
 lbfgs> steps:   8789    -169.7682573        0.1075216160E-01   65.91%  46.845         0.56669E-05        52.840    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8790    -169.7682554        0.9418479717E-02   65.92%  46.852         0.43111E-05        52.842    %
 lbfgs> steps:   8791    -169.7676365        0.6592662517E-01   66.59%  47.531         0.33905E-03        53.123    %
 lbfgs> steps:   8792    -169.7681713        0.2252114983E-01   66.09%  47.010         0.24697E-03        52.894    %
 lbfgs> steps:   8793    -169.7681203        0.3378596152E-01   65.88%  46.822         0.91919E-04        52.818    %
 lbfgs> steps:   8794    -169.7681731        0.2259310265E-01   65.85%  46.792         0.21339E-04        52.806    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8795    -169.7681674        0.2172745448E-01   65.90%  46.844         0.33776E-04        52.822    %
 lbfgs> steps:   8796    -169.7681728        0.1055465503E-01   65.87%  46.813         0.16395E-04        52.809    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8797    -169.7681523        0.2127645188E-01   65.94%  46.879         0.34577E-04        52.833    %
 lbfgs> steps:   8798    -169.7681612        0.1075131211E-01   65.94%  46.874         0.84380E-05        52.829    %
 lbfgs> steps:   8799    -169.7681452        0.1948340797E-01   65.99%  46.916         0.23413E-04        52.842    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8800    -169.7681499        0.1136146847E-01   65.98%  46.906         0.69897E-05        52.838    %
 rwg> NEB coordinates were saved to xyz file "neb.8800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8800"
 lbfgs> steps:   8801    -169.7681288        0.3755761890E-01   66.00%  46.927         0.14769E-04        59.654    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8802    -169.7681368        0.3476646479E-01   65.99%  46.921         0.54092E-05        59.628    %
 lbfgs> steps:   8803    -169.7680858        0.4651586307E-01   65.89%  46.912         0.54104E-04        59.229    %
 lbfgs> steps:   8804    -169.7678977        0.6221850257E-01   65.60%  46.874         0.14257E-03        58.170    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8805    -169.7678380        0.6544193057E-01   65.47%  46.847         0.60808E-04        57.776    %
 lbfgs> steps:   8806    -169.7670252        0.1101554164       65.47%  46.608         0.82054E-03        55.695    %
 lbfgs> steps:   8807    -169.7666041        0.1445879105       65.43%  46.724         0.33363E-03        55.518    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8808    -169.7679634        0.3904729063E-01   65.36%  46.606         0.23541E-03        55.178    %
 lbfgs> steps:   8809    -169.7680298        0.3232987225E-01   65.29%  46.589         0.33855E-04        54.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8810    -169.7680748        0.3669659342E-01   65.12%  46.567         0.77396E-04        54.505    %
 lbfgs> steps:   8811    -169.7681352        0.4214333675E-01   64.78%  46.551         0.17132E-03        54.135    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8812    -169.7681626        0.5160457314E-01   64.52%  46.509         0.23845E-03        53.832    %
 lbfgs> steps:   8813    -169.7683249        0.3020908539E-01   64.53%  46.469         0.43599E-04        53.656    %
 lbfgs> steps:   8814    -169.7683807        0.3139868563E-01   64.57%  46.405         0.89425E-04        53.345    %
tangent vector problem for image       18 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8815    -169.7684434        0.2659192674E-01   64.61%  46.357         0.87778E-04        53.128    %
 lbfgs> steps:   8816    -169.7685129        0.2887643770E-01   64.68%  46.295         0.14329E-03        52.837    %
 lbfgs> steps:   8817    -169.7685469        0.2303951476E-01   64.69%  46.280         0.31999E-04        52.772    %
 lbfgs> steps:   8818    -169.7685297        0.3452812580E-01   64.70%  46.286         0.55587E-04        52.753    %
 lbfgs> steps:   8819    -169.7685909        0.2621736069E-01   64.71%  46.261         0.60730E-04        52.653    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8820    -169.7686260        0.2864546850E-01   64.70%  46.236         0.10658E-03        52.506    %
 lbfgs> steps:   8821    -169.7686349        0.2429285301E-01   64.69%  46.236         0.43490E-04        52.411    %
 lbfgs> steps:   8822    -169.7685669        0.3224578641E-01   64.56%  46.285         0.13433E-03        52.264    %
 lbfgs> steps:   8823    -169.7685840        0.2549571575E-01   64.50%  46.289         0.41084E-04        52.285    %
 lbfgs> steps:   8824    -169.7685553        0.3067575341E-01   64.43%  46.299         0.79687E-04        52.411    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8825    -169.7685613        0.2498822509E-01   64.42%  46.299         0.38000E-04        52.468    %
 lbfgs> steps:   8826    -169.7685307        0.2837192089E-01   64.43%  46.296         0.83886E-04        52.578    %
 lbfgs> steps:   8827    -169.7685664        0.2205978584E-01   64.45%  46.287         0.17221E-04        52.556    %
 lbfgs> steps:   8828    -169.7685961        0.2439065444E-01   64.52%  46.277         0.39630E-04        52.513    %
 lbfgs> steps:   8829    -169.7686036        0.1895912232E-01   64.53%  46.275         0.17567E-04        52.523    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8830    -169.7685993        0.2343856032E-01   64.59%  46.290         0.50509E-04        52.513    %
 lbfgs> steps:   8831    -169.7686138        0.1962823574E-01   64.62%  46.293         0.17264E-04        52.490    %
 lbfgs> steps:   8832    -169.7686224        0.2630326802E-01   64.71%  46.326         0.56636E-04        52.401    %
 lbfgs> steps:   8833    -169.7686421        0.2026227566E-01   64.72%  46.327         0.97525E-05        52.404    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1989519660E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8834    -169.7686445        0.2535769459E-01   64.78%  46.354         0.39069E-04        52.398    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8835    -169.7686595        0.2011053654E-01   64.79%  46.362         0.16619E-04        52.383    %
 lbfgs> steps:   8836    -169.7686406        0.2890816929E-01   64.85%  46.416         0.69969E-04        52.341    %
 lbfgs> steps:   8837    -169.7686668        0.2000499086E-01   64.85%  46.418         0.12615E-04        52.337    %
 lbfgs> steps:   8838    -169.7686614        0.2486047989E-01   64.88%  46.439         0.32421E-04        52.320    %
 lbfgs> steps:   8839    -169.7686715        0.2093189710E-01   64.88%  46.454         0.20015E-04        52.295    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.3979039320E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8840    -169.7686440        0.3134901628E-01   64.92%  46.541         0.98766E-04        52.207    %
 lbfgs> steps:   8841    -169.7686836        0.2036996383E-01   64.92%  46.529         0.15923E-04        52.202    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8842    -169.7686915        0.2615635987E-01   64.94%  46.522         0.28698E-04        52.190    %
 lbfgs> steps:   8843    -169.7687077        0.2235611197E-01   64.94%  46.525         0.18798E-04        52.169    %
 lbfgs> steps:   8844    -169.7686910        0.3211898236E-01   64.92%  46.589         0.12761E-03        52.059    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8845    -169.7687403        0.2024905900E-01   64.92%  46.564         0.22786E-04        52.069    %
 lbfgs> steps:   8846    -169.7687423        0.3058175073E-01   64.95%  46.516         0.68442E-04        52.142    %
 lbfgs> steps:   8847    -169.7687733        0.2035465940E-01   64.94%  46.519         0.24028E-04        52.118    %
 lbfgs> steps:   8848    -169.7687633        0.2903194354E-01   64.93%  46.535         0.53052E-04        52.074    %
 lbfgs> steps:   8849    -169.7687883        0.2033915371E-01   64.93%  46.508         0.29564E-04        52.095    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8850    -169.7687772        0.2368172134E-01   64.93%  46.487         0.44114E-04        52.119    %
tangent vector problem for image      497 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8851    -169.7687921        0.1501148415E-01   64.93%  46.487         0.14025E-04        52.105    %
 lbfgs> steps:   8852    -169.7687974        0.1838037977E-01   64.93%  46.497         0.16101E-04        52.096    %
 lbfgs> steps:   8853    -169.7687970        0.1592377570E-01   64.93%  46.493         0.16700E-04        52.097    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.3410605132E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8854    -169.7687830        0.1978845362E-01   64.93%  46.513         0.61645E-04        52.107    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8855    -169.7687862        0.1786711633E-01   64.94%  46.529         0.26609E-04        52.098    %
tangent vector problem for image      499 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8856    -169.7688055        0.2222122723E-01   64.99%  46.554         0.39797E-04        52.090    %
 lbfgs> steps:   8857    -169.7688246        0.2298872378E-01   65.04%  46.590         0.48840E-04        52.080    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8858    -169.7688437        0.2944977268E-01   65.21%  46.763         0.17744E-03        52.049    %
 lbfgs> steps:   8859    -169.7688856        0.3310534428E-01   65.18%  46.707         0.60189E-04        52.024    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8860    -169.7688887        0.2716298033E-01   65.06%  46.577         0.11696E-03        52.028    %
 lbfgs> steps:   8861    -169.7688391        0.2688892836E-01   64.97%  46.511         0.75322E-04        52.019    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.5684341886E-13    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      491 WMINUS and WPLUS=    0.5684341886E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      497 WMINUS and WPLUS=    0.5684341886E-13    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8862    -169.7688936        0.1611172164E-01   65.04%  46.553         0.57552E-04        52.018    %
 lbfgs> steps:   8863    -169.7689160        0.2043599297E-01   65.13%  46.627         0.70089E-04        52.011    %
 lbfgs> steps:   8864    -169.7689250        0.1374305690E-01   65.14%  46.635         0.10707E-04        52.010    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8865    -169.7689262        0.2158370828E-01   65.22%  46.696         0.48389E-04        52.007    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8866    -169.7689361        0.1561763102E-01   65.20%  46.680         0.13962E-04        52.006    %
 lbfgs> steps:   8867    -169.7689363        0.2428734036E-01   65.25%  46.711         0.47231E-04        51.995    %
 lbfgs> steps:   8868    -169.7689500        0.2048548022E-01   65.28%  46.726         0.20872E-04        51.989    %
 lbfgs> steps:   8869    -169.7689420        0.2133431348E-01   65.35%  46.754         0.59949E-04        51.967    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8870    -169.7689470        0.1767086938E-01   65.37%  46.766         0.32945E-04        51.953    %
 lbfgs> steps:   8871    -169.7689430        0.1817405558E-01   65.40%  46.785         0.41234E-04        51.934    %
 lbfgs> steps:   8872    -169.7689468        0.1373544280E-01   65.41%  46.792         0.13336E-04        51.931    %
 lbfgs> steps:   8873    -169.7689415        0.2283281594E-01   65.48%  46.836         0.58916E-04        51.917    %
tangent vector problem for image      480 WMINUS and WPLUS=    0.2557953849E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8874    -169.7689488        0.1978738458E-01   65.49%  46.838         0.18199E-04        51.910    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8875    -169.7688846        0.3295491422E-01   65.53%  46.904         0.16666E-03        51.837    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8876    -169.7689444        0.2579696927E-01   65.50%  46.863         0.46115E-04        51.856    %
 lbfgs> steps:   8877    -169.7689381        0.2923616130E-01   65.36%  46.755         0.15952E-03        51.897    %
 lbfgs> steps:   8878    -169.7689649        0.1883881555E-01   65.38%  46.760         0.79774E-04        51.853    %
 lbfgs> steps:   8879    -169.7689395        0.2291276253E-01   65.41%  46.798         0.99427E-04        51.802    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8880    -169.7689605        0.1654187965E-01   65.38%  46.761         0.51752E-04        51.820    %
 lbfgs> steps:   8881    -169.7689610        0.2074920043E-01   65.37%  46.758         0.21401E-04        51.829    %
 lbfgs> steps:   8882    -169.7689646        0.1668633009E-01   65.36%  46.752         0.11023E-04        51.828    %
 lbfgs> steps:   8883    -169.7689413        0.2590724678E-01   65.36%  46.759         0.52596E-04        51.810    %
 lbfgs> steps:   8884    -169.7689498        0.1842334889E-01   65.33%  46.749         0.28807E-04        51.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8885    -169.7689403        0.2253695432E-01   65.32%  46.752         0.32237E-04        51.821    %
 lbfgs> steps:   8886    -169.7689452        0.1546664092E-01   65.32%  46.753         0.16861E-04        51.812    %
 lbfgs> steps:   8887    -169.7689060        0.3042325931E-01   65.35%  46.777         0.63042E-04        51.794    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.8526512829E-13    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8888    -169.7689336        0.1924740777E-01   65.33%  46.769         0.29139E-04        51.800    %
 lbfgs> steps:   8889    -169.7689075        0.2387752749E-01   65.32%  46.779         0.50961E-04        51.811    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8890    -169.7689123        0.1527916061E-01   65.32%  46.777         0.22733E-04        51.797    %
tangent vector problem for image      497 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8891    -169.7688999        0.2007017550E-01   65.34%  46.787         0.39548E-04        51.781    %
 lbfgs> steps:   8892    -169.7688946        0.1584474331E-01   65.34%  46.792         0.17382E-04        51.781    %
 lbfgs> steps:   8893    -169.7688541        0.2321735131E-01   65.36%  46.834         0.60641E-04        51.801    %
 lbfgs> steps:   8894    -169.7688624        0.1537252924E-01   65.36%  46.829         0.20163E-04        51.786    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8895    -169.7688378        0.2257280085E-01   65.39%  46.843         0.51963E-04        51.756    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8896    -169.7688407        0.1716273196E-01   65.39%  46.845         0.12245E-04        51.758    %
 lbfgs> steps:   8897    -169.7687770        0.2650619181E-01   65.42%  46.886         0.64652E-04        51.769    %
 lbfgs> steps:   8898    -169.7687756        0.2112354205E-01   65.42%  46.891         0.37410E-04        51.743    %
 lbfgs> steps:   8899    -169.7687206        0.2640900677E-01   65.43%  46.896         0.80652E-04        51.682    %
tangent vector problem for image        7 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        9 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8900    -169.7687420        0.1695395260E-01   65.44%  46.897         0.20886E-04        51.697    %
 rwg> NEB coordinates were saved to xyz file "neb.8900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.8900"
 lbfgs> steps:   8901    -169.7687374        0.4290039592E-01   65.47%  46.913         0.29628E-04        59.376    %
 lbfgs> steps:   8902    -169.7687275        0.4687567466E-01   65.47%  46.917         0.39020E-04        59.329    %
 lbfgs> steps:   8903    -169.7687202        0.4704020698E-01   65.40%  46.893         0.94964E-04        59.068    %
 lbfgs> steps:   8904    -169.7684534        0.6037766969E-01   65.00%  46.885         0.25395E-03        58.043    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8905    -169.7686050        0.5098946163E-01   64.84%  46.828         0.11957E-03        57.512    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8906    -169.7687937        0.5138398899E-01   64.70%  46.707         0.16669E-03        56.741    %
 lbfgs> steps:   8907    -169.7689846        0.6002060972E-01   64.56%  46.503         0.31498E-03        55.338    %
 lbfgs> steps:   8908    -169.7690207        0.7584690602E-01   64.60%  46.340         0.37091E-03        53.887    %
 lbfgs> steps:   8909    -169.7695120        0.3986080302E-01   64.60%  46.276         0.95783E-04        53.911    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8910    -169.7696575        0.4856956966E-01   64.55%  46.248         0.25290E-03        54.289    %
 lbfgs> steps:   8911    -169.7698697        0.3882507267E-01   64.52%  46.181         0.90572E-04        53.879    %
 lbfgs> steps:   8912    -169.7701481        0.4109432750E-01   64.50%  46.069         0.17900E-03        53.130    %
 lbfgs> steps:   8913    -169.7703758        0.4125931495E-01   64.50%  46.017         0.12249E-03        52.663    %
 lbfgs> steps:   8914    -169.7710347        0.3905848249E-01   64.60%  45.872         0.32602E-03        51.503    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8915    -169.7713817        0.4783223174E-01   64.70%  45.818         0.13882E-03        51.327    %
 lbfgs> steps:   8916    -169.7714519        0.3763258704E-01   64.72%  45.829         0.10463E-03        51.633    %
 lbfgs> steps:   8917    -169.7712925        0.3540148110E-01   64.62%  45.943         0.21186E-03        52.329    %
 lbfgs> steps:   8918    -169.7715144        0.2699726279E-01   64.68%  45.882         0.75320E-04        52.110    %
 lbfgs> steps:   8919    -169.7716766        0.2250259529E-01   64.73%  45.850         0.58480E-04        51.971    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8920    -169.7718462        0.2543387677E-01   64.78%  45.857         0.88872E-04        51.866    %
 lbfgs> steps:   8921    -169.7719379        0.2479785211E-01   64.80%  45.880         0.51156E-04        51.815    %
 lbfgs> steps:   8922    -169.7719629        0.2180906600E-01   64.81%  45.897         0.18363E-04        51.848    %
 lbfgs> steps:   8923    -169.7719633        0.4224523725E-01   64.87%  46.179         0.21417E-03        52.156    %
 lbfgs> steps:   8924    -169.7720946        0.2623224318E-01   64.85%  46.048         0.76656E-04        52.031    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8925    -169.7721590        0.2130074790E-01   64.85%  46.009         0.37699E-04        51.949    %
 lbfgs> steps:   8926    -169.7722033        0.1776204555E-01   64.87%  46.028         0.29332E-04        51.947    %
 lbfgs> steps:   8927    -169.7723211        0.4296968833E-01   64.94%  46.249         0.20625E-03        52.010    %
 lbfgs> steps:   8928    -169.7724031        0.2968281792E-01   64.93%  46.143         0.66747E-04        51.872    %
tangent vector problem for image       17 WMINUS and WPLUS=    0.1421085472E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8929    -169.7724215        0.2790893594E-01   64.91%  46.055         0.71815E-04        51.696    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8930    -169.7724711        0.2025435806E-01   64.91%  46.059         0.22782E-04        51.673    %
 lbfgs> steps:   8931    -169.7725310        0.4991260385E-01   64.99%  46.198         0.16154E-03        51.666    %
 lbfgs> steps:   8932    -169.7726088        0.2767490208E-01   64.95%  46.104         0.68767E-04        51.551    %
 lbfgs> steps:   8933    -169.7726124        0.2332939189E-01   64.93%  46.046         0.48735E-04        51.457    %
 lbfgs> steps:   8934    -169.7726708        0.1798162225E-01   64.95%  46.062         0.33243E-04        51.441    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8935    -169.7728287        0.7696511167E-01   65.23%  46.452         0.47766E-03        51.299    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8936    -169.7729776        0.3264677986E-01   65.07%  46.165         0.26804E-03        51.280    %
 lbfgs> steps:   8937    -169.7728514        0.3370278010E-01   65.00%  46.042         0.10747E-03        51.212    %
 lbfgs> steps:   8938    -169.7729364        0.1767948852E-01   65.02%  46.055         0.27608E-04        51.205    %
 lbfgs> steps:   8939    -169.7730480        0.5561139700E-01   65.14%  46.238         0.20287E-03        51.194    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8940    -169.7730717        0.2387810058E-01   65.08%  46.111         0.12438E-03        51.180    %
 lbfgs> steps:   8941    -169.7730386        0.2214814974E-01   65.07%  46.070         0.47606E-04        51.157    %
 lbfgs> steps:   8942    -169.7730883        0.1711768910E-01   65.09%  46.086         0.23579E-04        51.150    %
 lbfgs> steps:   8943    -169.7733239        0.8946870670E-01   65.49%  46.541         0.49576E-03        50.982    %
 lbfgs> steps:   8944    -169.7733923        0.3113821226E-01   65.22%  46.202         0.31839E-03        51.047    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8945    -169.7732241        0.2554831935E-01   65.13%  46.088         0.10936E-03        51.047    %
 lbfgs> steps:   8946    -169.7733187        0.1581465774E-01   65.16%  46.120         0.40999E-04        51.037    %
 lbfgs> steps:   8947    -169.7735877        0.4343442465E-01   65.34%  46.312         0.20843E-03        50.980    %
 lbfgs> steps:   8948    -169.7734892        0.2380990144E-01   65.25%  46.191         0.12275E-03        51.005    %
 lbfgs> steps:   8949    -169.7733870        0.2631504960E-01   65.22%  46.134         0.74945E-04        51.008    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8950    -169.7734379        0.1672211795E-01   65.23%  46.143         0.17056E-04        51.000    %
 lbfgs> steps:   8951    -169.7736249        0.4801955366E-01   65.39%  46.283         0.16096E-03        50.956    %
 lbfgs> steps:   8952    -169.7735739        0.2355035230E-01   65.30%  46.197         0.96926E-04        50.961    %
 lbfgs> steps:   8953    -169.7735172        0.1889685765E-01   65.27%  46.166         0.52950E-04        50.947    %
 lbfgs> steps:   8954    -169.7735761        0.1475793735E-01   65.30%  46.187         0.28492E-04        50.934    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8955    -169.7736144        0.1293783884       66.15%  47.095         0.89352E-03        50.660    %
 lbfgs> steps:   8956    -169.7739749        0.3243107775E-01   65.51%  46.363         0.66774E-03        50.829    %
 lbfgs> steps:   8957    -169.7736900        0.3120722134E-01   65.34%  46.208         0.15762E-03        50.880    %
 lbfgs> steps:   8958    -169.7738294        0.1548260118E-01   65.39%  46.249         0.54707E-04        50.857    %
 lbfgs> steps:   8959    -169.7741260        0.3509789089E-01   65.59%  46.425         0.19225E-03        50.785    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8960    -169.7740205        0.1894559065E-01   65.49%  46.329         0.94087E-04        50.819    %
 lbfgs> steps:   8961    -169.7740392        0.2190408456E-01   65.51%  46.328         0.28919E-04        50.820    %
 lbfgs> steps:   8962    -169.7740867        0.1935700948E-01   65.53%  46.339         0.25321E-04        50.811    %
 lbfgs> steps:   8963    -169.7743453        0.2872897030E-01   65.67%  46.458         0.16498E-03        50.744    %
 lbfgs> steps:   8964    -169.7743111        0.2121025000E-01   65.61%  46.427         0.58732E-04        50.730    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8965    -169.7742719        0.1997146775E-01   65.59%  46.403         0.36932E-04        50.740    %
 lbfgs> steps:   8966    -169.7742623        0.1872983879E-01   65.59%  46.392         0.22883E-04        50.757    %
 lbfgs> steps:   8967    -169.7742634        0.1893444163E-01   65.62%  46.394         0.62512E-04        50.804    %
 lbfgs> steps:   8968    -169.7742824        0.2298684267E-01   65.67%  46.429         0.58534E-04        50.853    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8969    -169.7743136        0.1780190188E-01   65.70%  46.446         0.23342E-04        50.866    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8970    -169.7743709        0.2090163592E-01   65.75%  46.480         0.35614E-04        50.878    %
 lbfgs> steps:   8971    -169.7744016        0.1566949066E-01   65.77%  46.488         0.18389E-04        50.879    %
 lbfgs> steps:   8972    -169.7744742        0.2156434852E-01   65.85%  46.547         0.61970E-04        50.894    %
 lbfgs> steps:   8973    -169.7744698        0.1550428156E-01   65.84%  46.530         0.15985E-04        50.890    %
 lbfgs> steps:   8974    -169.7744773        0.1818794989E-01   65.85%  46.539         0.17751E-04        50.894    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8975    -169.7744895        0.1291662100E-01   65.85%  46.546         0.73281E-05        50.896    %
 lbfgs> steps:   8976    -169.7745243        0.3647092104E-01   65.96%  46.650         0.83423E-04        50.913    %
 lbfgs> steps:   8977    -169.7745221        0.1774049746E-01   65.89%  46.581         0.53344E-04        50.903    %
 lbfgs> steps:   8978    -169.7744931        0.2042400909E-01   65.87%  46.565         0.24275E-04        50.902    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   8979    -169.7745090        0.1283430638E-01   65.88%  46.572         0.82506E-05        50.903    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8980    -169.7745093        0.3914740468E-01   65.97%  46.656         0.67992E-04        50.920    %
 lbfgs> steps:   8981    -169.7745304        0.1745828873E-01   65.91%  46.599         0.47534E-04        50.911    %
 lbfgs> steps:   8982    -169.7744962        0.2002407050E-01   65.89%  46.586         0.26291E-04        50.913    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      497 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   8983    -169.7745129        0.1243379887E-01   65.89%  46.592         0.86840E-05        50.913    %
 lbfgs> steps:   8984    -169.7745274        0.3258861913E-01   65.96%  46.651         0.49697E-04        50.926    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8985    -169.7745269        0.1613342387E-01   65.92%  46.615         0.34523E-04        50.920    %
 lbfgs> steps:   8986    -169.7744914        0.1789650706E-01   65.90%  46.609         0.26703E-04        50.926    %
 lbfgs> steps:   8987    -169.7745058        0.1197527020E-01   65.90%  46.616         0.83026E-05        50.926    %
 lbfgs> steps:   8988    -169.7745295        0.2826105212E-01   65.96%  46.669         0.45117E-04        50.939    %
 lbfgs> steps:   8989    -169.7745166        0.1645066737E-01   65.93%  46.645         0.27989E-04        50.936    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8990    -169.7744644        0.1780195199E-01   65.91%  46.649         0.38707E-04        50.946    %
 lbfgs> steps:   8991    -169.7744811        0.1164010581E-01   65.92%  46.657         0.11934E-04        50.947    %
 lbfgs> steps:   8992    -169.7745080        0.2469549868E-01   65.98%  46.712         0.50617E-04        50.963    %
 lbfgs> steps:   8993    -169.7744927        0.1809909036E-01   65.97%  46.709         0.20557E-04        50.967    %
 lbfgs> steps:   8994    -169.7743286        0.2689872168E-01   65.95%  46.772         0.11732E-03        51.009    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   8995    -169.7743994        0.1939747628E-01   65.98%  46.771         0.31521E-04        51.005    %
 lbfgs> steps:   8996    -169.7744780        0.4031164369E-01   66.01%  46.740         0.12810E-03        50.954    %
 lbfgs> steps:   8997    -169.7744637        0.1801554682E-01   65.98%  46.742         0.78193E-04        50.981    %
 lbfgs> steps:   8998    -169.7743694        0.2463719170E-01   65.99%  46.780         0.65287E-04        51.015    %
 lbfgs> steps:   8999    -169.7744367        0.1239096116E-01   65.99%  46.759         0.37759E-04        50.995    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9000    -169.7744769        0.1561882540E-01   66.01%  46.768         0.25894E-04        50.996    %
 rwg> NEB coordinates were saved to xyz file "neb.9000.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9000"
 lbfgs> steps:   9001    -169.7744973        0.2590143285E-01   66.03%  46.780         0.13351E-04        54.804    %
 lbfgs> steps:   9002    -169.7745270        0.3031183749E-01   66.09%  46.833         0.36424E-04        54.803    %
 lbfgs> steps:   9003    -169.7745724        0.2660322892E-01   66.11%  46.850         0.41119E-04        54.740    %
 lbfgs> steps:   9004    -169.7745969        0.2762254758E-01   66.12%  46.869         0.29864E-04        54.683    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9005    -169.7745998        0.2720060305E-01   66.11%  46.875         0.12727E-04        54.630    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9006    -169.7745350        0.3351069639E-01   66.02%  46.926         0.10209E-03        54.112    %
 lbfgs> steps:   9007    -169.7740372        0.4310668626E-01   65.55%  47.000         0.23609E-03        53.024    %
tangent vector problem for image      482 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9008    -169.7741439        0.3942018991E-01   65.48%  46.942         0.58613E-04        52.805    %
 lbfgs> steps:   9009    -169.7742542        0.3819105594E-01   65.43%  46.841         0.96536E-04        52.669    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9010    -169.7741997        0.4240428475E-01   65.26%  46.762         0.10683E-03        52.130    %
 lbfgs> steps:   9011    -169.7741022        0.2977477540E-01   65.05%  46.684         0.14165E-03        51.425    %
 lbfgs> steps:   9012    -169.7739391        0.4465650602E-01   64.95%  46.623         0.15433E-03        50.895    %
 lbfgs> steps:   9013    -169.7739837        0.2984067907E-01   65.01%  46.588         0.71655E-04        50.660    %
 lbfgs> steps:   9014    -169.7739743        0.4057247453E-01   65.08%  46.562         0.77954E-04        50.470    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9015    -169.7740147        0.2889906828E-01   65.12%  46.539         0.44339E-04        50.327    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9016    -169.7740078        0.3263299894E-01   65.11%  46.507         0.75102E-04        50.154    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9017    -169.7740339        0.2694339398E-01   65.11%  46.493         0.47006E-04        50.045    %
 lbfgs> steps:   9018    -169.7740424        0.3290069165E-01   65.08%  46.480         0.10792E-03        49.870    %
 lbfgs> steps:   9019    -169.7740866        0.2518557568E-01   65.05%  46.471         0.39660E-04        49.833    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9020    -169.7741169        0.3451084330E-01   65.00%  46.474         0.94063E-04        49.844    %
 lbfgs> steps:   9021    -169.7741634        0.2621371017E-01   64.99%  46.459         0.22592E-04        49.852    %
 lbfgs> steps:   9022    -169.7741508        0.3436234245E-01   64.92%  46.430         0.83166E-04        49.913    %
 lbfgs> steps:   9023    -169.7742001        0.2298871949E-01   64.91%  46.423         0.21989E-04        49.897    %
 lbfgs> steps:   9024    -169.7742078        0.2893130936E-01   64.90%  46.419         0.38372E-04        49.882    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9025    -169.7742238        0.2404636185E-01   64.87%  46.411         0.26089E-04        49.896    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.3979039320E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9026    -169.7742287        0.2880248972E-01   64.81%  46.410         0.71531E-04        49.919    %
 lbfgs> steps:   9027    -169.7742658        0.1877714840E-01   64.80%  46.403         0.30243E-04        49.901    %
 lbfgs> steps:   9028    -169.7742933        0.2615895388E-01   64.84%  46.413         0.54829E-04        49.878    %
tangent vector problem for image      488 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9029    -169.7743159        0.2251762168E-01   64.84%  46.416         0.35610E-04        49.863    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9030    -169.7743474        0.3075166375E-01   64.86%  46.445         0.98253E-04        49.804    %
 lbfgs> steps:   9031    -169.7743853        0.2155282401E-01   64.87%  46.435         0.17145E-04        49.798    %
 lbfgs> steps:   9032    -169.7744112        0.2503951085E-01   64.90%  46.439         0.40724E-04        49.766    %
 lbfgs> steps:   9033    -169.7744316        0.1979484015E-01   64.92%  46.438         0.23285E-04        49.747    %
 lbfgs> steps:   9034    -169.7744422        0.2525617848E-01   64.98%  46.465         0.57957E-04        49.711    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9035    -169.7744652        0.1671677863E-01   64.98%  46.459         0.14503E-04        49.721    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.2273736754E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9036    -169.7744828        0.2109568943E-01   65.01%  46.471         0.22023E-04        49.739    %
 lbfgs> steps:   9037    -169.7744974        0.1809431165E-01   65.02%  46.479         0.13351E-04        49.742    %
 lbfgs> steps:   9038    -169.7745202        0.2841124312E-01   65.15%  46.589         0.10481E-03        49.753    %
 lbfgs> steps:   9039    -169.7745471        0.1905465572E-01   65.13%  46.559         0.25862E-04        49.755    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9040    -169.7745464        0.1737201548E-01   65.11%  46.536         0.25057E-04        49.757    %
 lbfgs> steps:   9041    -169.7745602        0.1465228384E-01   65.14%  46.554         0.16237E-04        49.760    %
 lbfgs> steps:   9042    -169.7746059        0.2120152018E-01   65.26%  46.670         0.87054E-04        49.790    %
 lbfgs> steps:   9043    -169.7746347        0.2364478946E-01   65.33%  46.733         0.52925E-04        49.820    %
 lbfgs> steps:   9044    -169.7746402        0.2655638670E-01   65.37%  46.767         0.65997E-04        49.850    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9045    -169.7746319        0.1934636090E-01   65.31%  46.711         0.47073E-04        49.829    %
 lbfgs> steps:   9046    -169.7746496        0.1739698280E-01   65.31%  46.690         0.28410E-04        49.827    %
 lbfgs> steps:   9047    -169.7746683        0.1377181069E-01   65.32%  46.693         0.21687E-04        49.831    %
 lbfgs> steps:   9048    -169.7746947        0.1613921761E-01   65.38%  46.733         0.25081E-04        49.854    %
 lbfgs> steps:   9049    -169.7747246        0.1598698167E-01   65.43%  46.776         0.28159E-04        49.881    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9050    -169.7748555        0.2633173979E-01   65.73%  47.070         0.17304E-03        50.037    %
 lbfgs> steps:   9051    -169.7748543        0.2945544736E-01   65.69%  47.012         0.41821E-04        50.002    %
 lbfgs> steps:   9052    -169.7747986        0.2296327100E-01   65.52%  46.862         0.80883E-04        49.917    %
 lbfgs> steps:   9053    -169.7747931        0.1840156859E-01   65.49%  46.833         0.20940E-04        49.900    %
 lbfgs> steps:   9054    -169.7748293        0.1240078525E-01   65.55%  46.882         0.31736E-04        49.928    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.1705302566E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9055    -169.7748626        0.4235686960E-01   65.81%  47.140         0.15487E-03        50.062    %
 lbfgs> steps:   9056    -169.7748582        0.2290558468E-01   65.62%  46.949         0.10458E-03        49.961    %
 lbfgs> steps:   9057    -169.7747013        0.3721634592E-01   65.47%  46.823         0.64318E-04        49.880    %
 lbfgs> steps:   9058    -169.7747867        0.1945547427E-01   65.49%  46.841         0.18867E-04        49.891    %
 lbfgs> steps:   9059    -169.7748054        0.3904478064E-01   65.66%  46.993         0.83608E-04        49.980    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9060    -169.7748091        0.1520077639E-01   65.53%  46.870         0.60897E-04        49.904    %
 lbfgs> steps:   9061    -169.7748120        0.2357552132E-01   65.56%  46.900         0.20455E-04        49.922    %
 lbfgs> steps:   9062    -169.7748221        0.1184298420E-01   65.55%  46.893         0.77010E-05        49.917    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2557953849E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9063    -169.7748105        0.3365437286E-01   65.62%  46.955         0.37132E-04        49.952    %
 lbfgs> steps:   9064    -169.7748334        0.1486594846E-01   65.58%  46.916         0.23682E-04        49.928    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9065    -169.7748210        0.2051064493E-01   65.57%  46.918         0.13350E-04        49.927    %
 lbfgs> steps:   9066    -169.7748314        0.1343575945E-01   65.58%  46.921         0.52312E-05        49.929    %
tangent vector problem for image        3 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9067    -169.7748108        0.3335769637E-01   65.63%  46.972         0.34915E-04        49.957    %
 lbfgs> steps:   9068    -169.7748379        0.1636623192E-01   65.60%  46.942         0.19760E-04        49.938    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9069    -169.7748080        0.2303640506E-01   65.58%  46.935         0.23443E-04        49.930    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9070    -169.7748218        0.1534297999E-01   65.59%  46.939         0.69095E-05        49.931    %
 lbfgs> steps:   9071    -169.7747758        0.3667324520E-01   65.63%  46.985         0.46453E-04        49.952    %
 lbfgs> steps:   9072    -169.7748099        0.1811922099E-01   65.59%  46.950         0.22965E-04        49.928    %
 lbfgs> steps:   9073    -169.7747755        0.1984377642E-01   65.56%  46.933         0.21061E-04        49.910    %
 lbfgs> steps:   9074    -169.7747844        0.1238738431E-01   65.56%  46.938         0.81446E-05        49.911    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9075    -169.7747713        0.2974626068E-01   65.61%  46.980         0.36679E-04        49.933    %
 lbfgs> steps:   9076    -169.7747773        0.1755364096E-01   65.58%  46.956         0.16221E-04        49.914    %
 lbfgs> steps:   9077    -169.7747266        0.2053301612E-01   65.54%  46.938         0.30854E-04        49.893    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        8 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9078    -169.7747370        0.1295587062E-01   65.55%  46.944         0.99627E-05        49.895    %
 lbfgs> steps:   9079    -169.7747254        0.2908586146E-01   65.60%  46.986         0.42872E-04        49.914    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9080    -169.7747198        0.1835385575E-01   65.56%  46.961         0.17642E-04        49.895    %
 lbfgs> steps:   9081    -169.7746259        0.2227762972E-01   65.51%  46.936         0.52838E-04        49.859    %
 lbfgs> steps:   9082    -169.7746363        0.1533916833E-01   65.51%  46.940         0.14606E-04        49.860    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9083    -169.7746059        0.3829380655E-01   65.59%  47.000         0.67324E-04        49.891    %
 lbfgs> steps:   9084    -169.7746159        0.2123442921E-01   65.54%  46.963         0.33726E-04        49.860    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9085    -169.7745302        0.2401134413E-01   65.49%  46.939         0.43423E-04        49.828    %
 lbfgs> steps:   9086    -169.7745660        0.1282353891E-01   65.51%  46.947         0.16472E-04        49.834    %
tangent vector problem for image       12 WMINUS and WPLUS=    0.1421085472E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9087    -169.7745949        0.2582557779E-01   65.56%  46.985         0.36746E-04        49.858    %
 lbfgs> steps:   9088    -169.7745781        0.1629727902E-01   65.53%  46.965         0.16996E-04        49.840    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2273736754E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9089    -169.7745352        0.1707292422E-01   65.52%  46.957         0.23753E-04        49.824    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9090    -169.7745465        0.1238297142E-01   65.53%  46.965         0.10425E-04        49.826    %
 lbfgs> steps:   9091    -169.7745572        0.2544486326E-01   65.60%  47.025         0.71822E-04        49.841    %
 lbfgs> steps:   9092    -169.7745356        0.1783534008E-01   65.58%  47.004         0.16398E-04        49.820    %
 lbfgs> steps:   9093    -169.7744433        0.2073494067E-01   65.55%  46.991         0.50473E-04        49.776    %
 lbfgs> steps:   9094    -169.7744591        0.1477418391E-01   65.56%  47.003         0.16270E-04        49.778    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9095    -169.7744569        0.2488278690E-01   65.64%  47.067         0.72309E-04        49.790    %
 lbfgs> steps:   9096    -169.7744322        0.1645625412E-01   65.61%  47.043         0.19349E-04        49.768    %
 lbfgs> steps:   9097    -169.7744012        0.1979100499E-01   65.60%  47.033         0.21064E-04        49.758    %
 lbfgs> steps:   9098    -169.7744091        0.1578116403E-01   65.61%  47.043         0.13193E-04        49.760    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.1989519660E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9099    -169.7741942        0.6029115011E-01   65.91%  47.274         0.23201E-03        49.856    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9100    -169.7743694        0.2148331414E-01   65.70%  47.099         0.14390E-03        49.766    %
 rwg> NEB coordinates were saved to xyz file "neb.9100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9100"
 lbfgs> steps:   9101    -169.7743015        0.3890927085E-01   65.58%  47.012         0.88011E-04        55.108    %
 lbfgs> steps:   9102    -169.7742136        0.4451819722E-01   65.47%  46.951         0.64430E-04        54.939    %
 lbfgs> steps:   9103    -169.7740171        0.4939099806E-01   65.21%  46.814         0.12258E-03        54.496    %
 lbfgs> steps:   9104    -169.7736275        0.5168848259E-01   64.67%  46.579         0.20421E-03        53.491    %
tangent vector problem for image      492 WMINUS and WPLUS=    0.4547473509E-12    0.4547473509E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9105    -169.7735111        0.3404196990E-01   64.36%  46.449         0.10217E-03        52.716    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.3694822226E-12    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9106    -169.7735091        0.3950306314E-01   64.37%  46.459         0.11945E-03        52.357    %
 lbfgs> steps:   9107    -169.7733630        0.3716060441E-01   64.23%  46.396         0.11969E-03        51.649    %
 lbfgs> steps:   9108    -169.7729603        0.5153276351E-01   64.69%  46.356         0.28037E-03        50.584    %
 lbfgs> steps:   9109    -169.7731881        0.2647135630E-01   64.61%  46.345         0.55071E-04        50.620    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9110    -169.7732740        0.2675459664E-01   64.55%  46.368         0.53143E-04        50.719    %
 lbfgs> steps:   9111    -169.7733238        0.2614691629E-01   64.61%  46.404         0.45881E-04        50.666    %
 lbfgs> steps:   9112    -169.7733229        0.3104582728E-01   64.89%  46.532         0.13833E-03        50.325    %
 lbfgs> steps:   9113    -169.7733294        0.2761848246E-01   65.03%  46.527         0.53888E-04        50.120    %
 lbfgs> steps:   9114    -169.7733263        0.2323422345E-01   65.13%  46.517         0.38954E-04        49.987    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9115    -169.7732631        0.2455041506E-01   65.49%  46.551         0.12534E-03        49.590    %
 lbfgs> steps:   9116    -169.7732490        0.2473362520E-01   65.56%  46.553         0.38697E-04        49.501    %
 lbfgs> steps:   9117    -169.7732734        0.1958309651E-01   65.52%  46.551         0.17750E-04        49.537    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9118    -169.7732333        0.3333959989E-01   65.54%  46.611         0.81241E-04        49.534    %
 lbfgs> steps:   9119    -169.7732641        0.2111393966E-01   65.53%  46.588         0.20705E-04        49.484    %
tangent vector problem for image        6 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9120    -169.7732136        0.2834980674E-01   65.54%  46.575         0.48225E-04        49.386    %
 lbfgs> steps:   9121    -169.7732185        0.2344435083E-01   65.53%  46.583         0.26745E-04        49.360    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9122    -169.7731257        0.3021150682E-01   65.54%  46.648         0.14017E-03        49.249    %
 lbfgs> steps:   9123    -169.7731048        0.2376710758E-01   65.55%  46.643         0.51711E-04        49.163    %
 lbfgs> steps:   9124    -169.7730617        0.2752841780E-01   65.56%  46.631         0.60710E-04        49.071    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9125    -169.7730643        0.2314635827E-01   65.57%  46.638         0.34517E-04        49.039    %
 lbfgs> steps:   9126    -169.7729818        0.3643853822E-01   65.66%  46.713         0.19432E-03        48.910    %
 lbfgs> steps:   9127    -169.7730319        0.2538892464E-01   65.64%  46.681         0.26102E-04        48.869    %
 lbfgs> steps:   9128    -169.7730437        0.3969916607E-01   65.58%  46.595         0.10860E-03        48.862    %
 lbfgs> steps:   9129    -169.7730954        0.2545503908E-01   65.60%  46.606         0.51291E-04        48.814    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9130    -169.7730785        0.2905818942E-01   65.62%  46.631         0.97990E-04        48.732    %
 lbfgs> steps:   9131    -169.7731160        0.2210564182E-01   65.57%  46.600         0.38898E-04        48.705    %
 lbfgs> steps:   9132    -169.7731607        0.2674379356E-01   65.55%  46.578         0.62084E-04        48.700    %
 lbfgs> steps:   9133    -169.7731869        0.2068181909E-01   65.56%  46.584         0.29384E-04        48.667    %
 lbfgs> steps:   9134    -169.7732283        0.3502912492E-01   65.66%  46.647         0.11479E-03        48.574    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9135    -169.7732857        0.2613567603E-01   65.65%  46.636         0.25438E-04        48.561    %
 lbfgs> steps:   9136    -169.7733165        0.3353399618E-01   65.66%  46.618         0.72210E-04        48.545    %
 lbfgs> steps:   9137    -169.7733707        0.2334680092E-01   65.68%  46.629         0.29579E-04        48.523    %
 lbfgs> steps:   9138    -169.7734036        0.3439251289E-01   65.78%  46.681         0.94941E-04        48.478    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9139    -169.7734446        0.2430898538E-01   65.77%  46.670         0.22016E-04        48.472    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9140    -169.7734417        0.3039932196E-01   65.79%  46.660         0.51339E-04        48.473    %
 lbfgs> steps:   9141    -169.7734876        0.2158137936E-01   65.81%  46.671         0.26146E-04        48.460    %
 lbfgs> steps:   9142    -169.7735178        0.3747519503E-01   65.94%  46.737         0.10187E-03        48.433    %
 lbfgs> steps:   9143    -169.7735589        0.2337101957E-01   65.90%  46.712         0.25359E-04        48.429    %
 lbfgs> steps:   9144    -169.7735531        0.2629066108E-01   65.89%  46.688         0.38018E-04        48.426    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9145    -169.7735885        0.1976212738E-01   65.91%  46.699         0.22838E-04        48.413    %
 lbfgs> steps:   9146    -169.7736473        0.3725539414E-01   66.05%  46.785         0.12047E-03        48.352    %
 lbfgs> steps:   9147    -169.7736767        0.2237082992E-01   66.00%  46.745         0.37789E-04        48.350    %
 lbfgs> steps:   9148    -169.7736614        0.2540671161E-01   65.96%  46.716         0.45718E-04        48.346    %
 lbfgs> steps:   9149    -169.7736841        0.1950387846E-01   65.97%  46.719         0.95831E-05        48.339    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9150    -169.7736849        0.4610487503E-01   66.10%  46.794         0.95173E-04        48.283    %
 lbfgs> steps:   9151    -169.7737391        0.2215389684E-01   66.02%  46.738         0.56549E-04        48.294    %
 lbfgs> steps:   9152    -169.7737096        0.2325039032E-01   65.98%  46.711         0.48238E-04        48.306    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2842170943E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9153    -169.7737380        0.1625517740E-01   65.99%  46.720         0.14021E-04        48.297    %
 lbfgs> steps:   9154    -169.7737589        0.4439300318E-01   66.15%  46.810         0.91223E-04        48.259    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9155    -169.7737897        0.2252576569E-01   66.06%  46.752         0.58581E-04        48.276    %
 lbfgs> steps:   9156    -169.7737481        0.1903458691E-01   65.99%  46.716         0.53650E-04        48.293    %
 lbfgs> steps:   9157    -169.7737763        0.1401885195E-01   66.02%  46.731         0.16022E-04        48.284    %
 lbfgs> steps:   9158    -169.7738589        0.3567988868E-01   66.19%  46.838         0.96549E-04        48.246    %
 lbfgs> steps:   9159    -169.7738488        0.2240735073E-01   66.11%  46.788         0.48569E-04        48.263    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9160    -169.7738048        0.1958036363E-01   66.05%  46.755         0.55185E-04        48.292    %
 lbfgs> steps:   9161    -169.7738435        0.1381133614E-01   66.09%  46.776         0.21939E-04        48.279    %
tangent vector problem for image      481 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9162    -169.7739250        0.6025990409E-01   66.47%  47.028         0.22175E-03        48.203    %
 lbfgs> steps:   9163    -169.7739436        0.2589857684E-01   66.21%  46.855         0.14871E-03        48.257    %
 lbfgs> steps:   9164    -169.7738507        0.1829454924E-01   66.09%  46.775         0.71592E-04        48.301    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9165    -169.7739107        0.1445165005E-01   66.15%  46.811         0.35533E-04        48.281    %
 lbfgs> steps:   9166    -169.7740481        0.2679800018E-01   66.33%  46.923         0.98492E-04        48.246    %
 lbfgs> steps:   9167    -169.7740204        0.2013150545E-01   66.28%  46.887         0.30585E-04        48.259    %
 lbfgs> steps:   9168    -169.7740125        0.1731712611E-01   66.26%  46.873         0.34272E-04        48.268    %
 lbfgs> steps:   9169    -169.7740645        0.1548093300E-01   66.32%  46.905         0.34996E-04        48.254    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9170    -169.7747474        0.6062929026E-01   67.42%  47.734         0.72387E-03        48.096    %
 lbfgs> steps:   9171    -169.7744433        0.2749879470E-01   66.70%  47.164         0.45847E-03        48.167    %
 lbfgs> steps:   9172    -169.7741979        0.3331334254E-01   66.45%  46.965         0.19099E-03        48.230    %
 lbfgs> steps:   9173    -169.7742943        0.1464425554E-01   66.49%  46.996         0.43445E-04        48.211    %
 lbfgs> steps:   9174    -169.7743570        0.8390157286E-01   67.11%  47.494         0.44571E-03        48.094    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9175    -169.7744371        0.2248413057E-01   66.65%  47.097         0.34408E-03        48.187    %
 lbfgs> steps:   9176    -169.7743266        0.2521648664E-01   66.55%  47.022         0.76115E-04        48.205    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9177    -169.7743645        0.1318985294E-01   66.57%  47.033         0.16341E-04        48.199    %
 lbfgs> steps:   9178    -169.7742833        0.7342939473E-01   66.88%  47.270         0.22688E-03        48.147    %
 lbfgs> steps:   9179    -169.7744272        0.2034382045E-01   66.64%  47.081         0.17815E-03        48.188    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9180    -169.7743657        0.1989193198E-01   66.58%  47.042         0.42497E-04        48.196    %
 lbfgs> steps:   9181    -169.7744044        0.1132693820E-01   66.61%  47.062         0.22413E-04        48.190    %
 lbfgs> steps:   9182    -169.7744858        0.3160507042E-01   66.75%  47.153         0.86989E-04        48.178    %
 lbfgs> steps:   9183    -169.7744455        0.1652146571E-01   66.66%  47.094         0.56774E-04        48.188    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1421085472E-12    0.5115907697E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9184    -169.7744203        0.1322153339E-01   66.64%  47.081         0.21812E-04        48.197    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9185    -169.7744344        0.1158739864E-01   66.66%  47.093         0.10668E-04        48.199    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2842170943E-12    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9186    -169.7746616        0.4209286442E-01   67.15%  47.440         0.28158E-03        48.280    %
 lbfgs> steps:   9187    -169.7745890        0.2291243838E-01   66.92%  47.276         0.12085E-03        48.239    %
 lbfgs> steps:   9188    -169.7745441        0.2014404337E-01   66.87%  47.249         0.37698E-04        48.239    %
 lbfgs> steps:   9189    -169.7745607        0.1316942164E-01   66.88%  47.257         0.13915E-04        48.240    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9190    -169.7746269        0.4091841787E-01   67.11%  47.411         0.12976E-03        48.280    %
 lbfgs> steps:   9191    -169.7746252        0.1873345686E-01   66.98%  47.317         0.75442E-04        48.257    %
 lbfgs> steps:   9192    -169.7746123        0.1868484698E-01   66.96%  47.297         0.21153E-04        48.258    %
 lbfgs> steps:   9193    -169.7746379        0.1239316608E-01   66.99%  47.316         0.18815E-04        48.261    %
 lbfgs> steps:   9194    -169.7746526        0.5330576581E-01   67.27%  47.499         0.17884E-03        48.305    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9195    -169.7747020        0.2264686569E-01   67.09%  47.376         0.10266E-03        48.272    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.2842170943E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9196    -169.7746450        0.2084509642E-01   67.00%  47.312         0.45055E-04        48.250    %
 lbfgs> steps:   9197    -169.7746819        0.1111342777E-01   67.04%  47.338         0.25491E-04        48.254    %
 lbfgs> steps:   9198    -169.7744497        0.8412064713E-01   67.49%  47.647         0.27823E-03        48.324    %
 lbfgs> steps:   9199    -169.7747341        0.2480352064E-01   67.14%  47.404         0.20806E-03        48.258    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9200    -169.7746509        0.2039844891E-01   67.01%  47.314         0.65919E-04        48.227    %
 rwg> NEB coordinates were saved to xyz file "neb.9200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9200"
 lbfgs> steps:   9201    -169.7746973        0.2339743904E-01   67.06%  47.351         0.32607E-04        54.206    %
 lbfgs> steps:   9202    -169.7747112        0.2609315233E-01   67.09%  47.373         0.15262E-04        54.178    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9203    -169.7746980        0.2688919307E-01   67.07%  47.380         0.12711E-04        54.045    %
 lbfgs> steps:   9204    -169.7741895        0.6291373514E-01   66.62%  47.478         0.25053E-03        51.906    %
tangent vector problem for image      481 WMINUS and WPLUS=    0.2842170943E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9205    -169.7739805        0.6886189078E-01   66.50%  47.490         0.15344E-03        51.518    %
 lbfgs> steps:   9206    -169.7741929        0.4243409820E-01   66.42%  47.442         0.42693E-04        51.405    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9207    -169.7741239        0.3401683740E-01   66.24%  47.354         0.12556E-03        50.978    %
 lbfgs> steps:   9208    -169.7740748        0.3174075775E-01   66.17%  47.306         0.63771E-04        50.715    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.3694822226E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      488 WMINUS and WPLUS=    0.3694822226E-12    0.2557953849E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9209    -169.7738576        0.3161817167E-01   66.26%  47.122         0.25221E-03        50.011    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9210    -169.7737570        0.3307062518E-01   66.25%  47.016         0.13906E-03        49.688    %
 lbfgs> steps:   9211    -169.7737825        0.2528844862E-01   66.22%  46.997         0.22667E-04        49.566    %
 lbfgs> steps:   9212    -169.7737726        0.4421216269E-01   65.98%  47.036         0.12583E-03        49.290    %
 lbfgs> steps:   9213    -169.7737887        0.2615818215E-01   65.99%  46.944         0.11900E-03        48.999    %
 lbfgs> steps:   9214    -169.7737509        0.2799971402E-01   65.95%  46.874         0.11103E-03        48.825    %
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9215    -169.7737564        0.2211316949E-01   65.88%  46.842         0.52101E-04        48.825    %
 lbfgs> steps:   9216    -169.7737706        0.3084362586E-01   65.74%  46.849         0.91347E-04        49.025    %
 lbfgs> steps:   9217    -169.7738105        0.2035701909E-01   65.73%  46.840         0.19687E-04        48.978    %
 lbfgs> steps:   9218    -169.7738334        0.3201845813E-01   65.73%  46.871         0.49676E-04        48.880    %
 lbfgs> steps:   9219    -169.7738749        0.2477947966E-01   65.70%  46.870         0.18823E-04        48.888    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9220    -169.7739324        0.3300674165E-01   65.59%  46.911         0.10486E-03        48.997    %
 lbfgs> steps:   9221    -169.7739797        0.2152462672E-01   65.58%  46.912         0.19613E-04        48.995    %
 lbfgs> steps:   9222    -169.7739843        0.2537417427E-01   65.58%  46.920         0.30995E-04        48.972    %
 lbfgs> steps:   9223    -169.7740132        0.2022756456E-01   65.56%  46.932         0.24246E-04        49.028    %
 lbfgs> steps:   9224    -169.7740613        0.2850435869E-01   65.51%  46.999         0.83227E-04        49.219    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9225    -169.7740830        0.1898302987E-01   65.52%  46.986         0.20734E-04        49.142    %
 lbfgs> steps:   9226    -169.7740670        0.2593019926E-01   65.61%  46.968         0.47346E-04        48.983    %
 lbfgs> steps:   9227    -169.7740891        0.2149982695E-01   65.62%  46.970         0.18938E-04        48.964    %
tangent vector problem for image      479 WMINUS and WPLUS=    0.2842170943E-13    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      486 WMINUS and WPLUS=    0.2842170943E-13    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9228    -169.7741011        0.2903376547E-01   65.68%  47.001         0.84720E-04        48.874    %
 lbfgs> steps:   9229    -169.7741184        0.1894432019E-01   65.71%  46.986         0.22902E-04        48.828    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9230    -169.7740932        0.2728897776E-01   65.74%  46.970         0.36911E-04        48.809    %
 lbfgs> steps:   9231    -169.7741214        0.1919617918E-01   65.74%  46.974         0.14641E-04        48.803    %
 lbfgs> steps:   9232    -169.7741336        0.2593411680E-01   65.75%  46.996         0.33613E-04        48.812    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.2842170943E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9233    -169.7741443        0.2011489989E-01   65.76%  46.985         0.18523E-04        48.798    %
 lbfgs> steps:   9234    -169.7741101        0.2509053120E-01   65.77%  46.968         0.58434E-04        48.755    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9235    -169.7741413        0.1575220311E-01   65.77%  46.976         0.17729E-04        48.757    %
 lbfgs> steps:   9236    -169.7741628        0.2287448641E-01   65.79%  47.006         0.30203E-04        48.767    %
 lbfgs> steps:   9237    -169.7741667        0.1986888761E-01   65.79%  47.007         0.18389E-04        48.754    %
 lbfgs> steps:   9238    -169.7741640        0.2656620361E-01   65.80%  47.045         0.77735E-04        48.748    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.1136868377E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9239    -169.7742023        0.1721124219E-01   65.81%  47.048         0.18020E-04        48.753    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9240    -169.7742445        0.2433153003E-01   65.84%  47.078         0.42727E-04        48.790    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.1989519660E-12    0.1421085472E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9241    -169.7742620        0.1831930127E-01   65.83%  47.078         0.13656E-04        48.791    %
 lbfgs> steps:   9242    -169.7743042        0.3079033541E-01   65.84%  47.131         0.99224E-04        48.844    %
 lbfgs> steps:   9243    -169.7743368        0.2183211585E-01   65.84%  47.122         0.12204E-04        48.842    %
 lbfgs> steps:   9244    -169.7743173        0.2871227280E-01   65.83%  47.099         0.33886E-04        48.828    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9245    -169.7743585        0.1807571706E-01   65.83%  47.111         0.27836E-04        48.837    %
 lbfgs> steps:   9246    -169.7743877        0.2598023288E-01   65.83%  47.157         0.63466E-04        48.863    %
 lbfgs> steps:   9247    -169.7743957        0.1719394264E-01   65.82%  47.131         0.22022E-04        48.846    %
 lbfgs> steps:   9248    -169.7743611        0.2499548830E-01   65.83%  47.102         0.49874E-04        48.816    %
tangent vector problem for image      487 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9249    -169.7743896        0.1833898362E-01   65.82%  47.110         0.19782E-04        48.817    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9250    -169.7744178        0.3019538114E-01   65.83%  47.164         0.86854E-04        48.826    %
tangent vector problem for image       11 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9251    -169.7744182        0.2186605862E-01   65.81%  47.132         0.39528E-04        48.791    %
 lbfgs> steps:   9252    -169.7742973        0.3259753808E-01   65.78%  47.075         0.92642E-04        48.705    %
 lbfgs> steps:   9253    -169.7743765        0.1823181908E-01   65.79%  47.090         0.37086E-04        48.724    %
 lbfgs> steps:   9254    -169.7744232        0.3071490654E-01   65.84%  47.152         0.83450E-04        48.774    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9255    -169.7744043        0.1632186727E-01   65.81%  47.103         0.60192E-04        48.724    %
 lbfgs> steps:   9256    -169.7743933        0.1956800444E-01   65.82%  47.103         0.22824E-04        48.717    %
 lbfgs> steps:   9257    -169.7744103        0.1577623913E-01   65.83%  47.111         0.10754E-04        48.723    %
 lbfgs> steps:   9258    -169.7744417        0.4635511387E-01   66.01%  47.303         0.17682E-03        48.840    %
 lbfgs> steps:   9259    -169.7744686        0.1748243703E-01   65.92%  47.170         0.12332E-03        48.745    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9260    -169.7744324        0.2094991247E-01   65.93%  47.156         0.35908E-04        48.720    %
 lbfgs> steps:   9261    -169.7744566        0.1278041993E-01   65.93%  47.166         0.15824E-04        48.730    %
 lbfgs> steps:   9262    -169.7744792        0.3854371580E-01   66.03%  47.277         0.10962E-03        48.808    %
 lbfgs> steps:   9263    -169.7744804        0.1653929297E-01   65.97%  47.194         0.82420E-04        48.747    %
 lbfgs> steps:   9264    -169.7744327        0.1957778295E-01   65.97%  47.172         0.40531E-04        48.715    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9265    -169.7744569        0.1162153530E-01   65.98%  47.182         0.16555E-04        48.725    %
 lbfgs> steps:   9266    -169.7744994        0.2713635453E-01   66.03%  47.248         0.70315E-04        48.773    %
tangent vector problem for image       16 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image      480 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9267    -169.7744791        0.1520332144E-01   66.01%  47.211         0.43241E-04        48.738    %
 lbfgs> steps:   9268    -169.7744426        0.1775558693E-01   66.03%  47.204         0.32998E-04        48.712    %
 lbfgs> steps:   9269    -169.7744608        0.1172842225E-01   66.04%  47.214         0.14457E-04        48.718    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9270    -169.7745023        0.2478554584E-01   66.10%  47.285         0.70983E-04        48.749    %
 lbfgs> steps:   9271    -169.7744885        0.1621908794E-01   66.10%  47.261         0.25857E-04        48.725    %
 lbfgs> steps:   9272    -169.7744289        0.2079265894E-01   66.13%  47.258         0.47555E-04        48.681    %
 lbfgs> steps:   9273    -169.7744521        0.1497793761E-01   66.14%  47.272         0.19194E-04        48.684    %
 lbfgs> steps:   9274    -169.7744884        0.2918304724E-01   66.22%  47.357         0.92691E-04        48.701    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9275    -169.7744626        0.1654602099E-01   66.20%  47.312         0.48286E-04        48.667    %
 lbfgs> steps:   9276    -169.7744233        0.2025161997E-01   66.21%  47.303         0.32530E-04        48.645    %
 lbfgs> steps:   9277    -169.7744491        0.1264535664E-01   66.21%  47.313         0.17503E-04        48.653    %
 lbfgs> steps:   9278    -169.7744941        0.3105761991E-01   66.26%  47.390         0.85132E-04        48.690    %
 lbfgs> steps:   9279    -169.7744773        0.1705167614E-01   66.24%  47.344         0.52692E-04        48.661    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9280    -169.7744284        0.2061895123E-01   66.24%  47.330         0.39440E-04        48.634    %
 lbfgs> steps:   9281    -169.7744492        0.1539612755E-01   66.24%  47.337         0.14466E-04        48.638    %
 lbfgs> steps:   9282    -169.7744841        0.3659709126E-01   66.28%  47.428         0.11899E-03        48.680    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9283    -169.7744748        0.1975956165E-01   66.26%  47.372         0.69464E-04        48.636    %
 lbfgs> steps:   9284    -169.7743739        0.2585096071E-01   66.24%  47.343         0.71704E-04        48.588    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9285    -169.7744206        0.1509050238E-01   66.24%  47.348         0.26386E-04        48.598    %
 lbfgs> steps:   9286    -169.7744720        0.3398882412E-01   66.26%  47.410         0.10218E-03        48.652    %
 lbfgs> steps:   9287    -169.7744487        0.1685909042E-01   66.24%  47.364         0.70075E-04        48.611    %
 lbfgs> steps:   9288    -169.7744136        0.2375888546E-01   66.25%  47.361         0.26093E-04        48.606    %
 lbfgs> steps:   9289    -169.7744463        0.1278820928E-01   66.25%  47.365         0.19757E-04        48.611    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9290    -169.7744749        0.1739524219E-01   66.26%  47.387         0.27092E-04        48.630    %
 lbfgs> steps:   9291    -169.7744834        0.1261066706E-01   66.27%  47.392         0.73780E-05        48.634    %
 lbfgs> steps:   9292    -169.7745020        0.1850052490E-01   66.30%  47.427         0.28073E-04        48.662    %
 lbfgs> steps:   9293    -169.7745304        0.1731953896E-01   66.32%  47.455         0.28013E-04        48.683    %
 lbfgs> steps:   9294    -169.7745998        0.2774932722E-01   66.43%  47.593         0.11178E-03        48.785    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2842170943E-13    0.2273736754E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9295    -169.7745798        0.1529954409E-01   66.38%  47.519         0.61339E-04        48.726    %
 lbfgs> steps:   9296    -169.7745691        0.1560848817E-01   66.39%  47.519         0.14958E-04        48.723    %
 lbfgs> steps:   9297    -169.7745530        0.1523244258E-01   66.39%  47.512         0.20041E-04        48.713    %
 lbfgs> steps:   9298    -169.7745299        0.1390796286E-01   66.41%  47.518         0.32373E-04        48.703    %
 lbfgs> steps:   9299    -169.7745261        0.1277482924E-01   66.42%  47.532         0.13700E-04        48.704    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       12 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9300    -169.7745287        0.1709185237E-01   66.48%  47.575         0.24266E-04        48.721    %
 rwg> NEB coordinates were saved to xyz file "neb.9300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9300"
 lbfgs> steps:   9301    -169.7745204        0.2548112908E-01   66.53%  47.624         0.35656E-04        53.391    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.2557953849E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9302    -169.7744678        0.3033347909E-01   66.65%  47.762         0.92980E-04        53.397    %
tangent vector problem for image      479 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9303    -169.7745084        0.2816705486E-01   66.61%  47.709         0.42591E-04        53.359    %
 lbfgs> steps:   9304    -169.7745414        0.2546287277E-01   66.55%  47.648         0.52614E-04        53.284    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9305    -169.7745466        0.2657568520E-01   66.46%  47.607         0.53729E-04        53.143    %
tangent vector problem for image      479 WMINUS and WPLUS=    0.3126388037E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9306    -169.7745371        0.2224723490E-01   66.44%  47.611         0.15461E-04        53.022    %
 lbfgs> steps:   9307    -169.7741697        0.5749313398E-01   66.49%  47.749         0.16786E-03        52.103    %
 lbfgs> steps:   9308    -169.7742409        0.4340555466E-01   66.32%  47.655         0.95584E-04        51.744    %
 lbfgs> steps:   9309    -169.7741742        0.2940194879E-01   66.14%  47.520         0.11730E-03        51.156    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9310    -169.7741133        0.2193211511E-01   66.25%  47.516         0.72786E-04        50.887    %
 lbfgs> steps:   9311    -169.7738547        0.3504498756E-01   66.94%  47.616         0.22952E-03        50.763    %
 lbfgs> steps:   9312    -169.7739339        0.2432592121E-01   66.73%  47.527         0.69311E-04        50.478    %
 lbfgs> steps:   9313    -169.7739704        0.2214947059E-01   66.59%  47.501         0.44200E-04        50.357    %
 lbfgs> steps:   9314    -169.7739696        0.2021121013E-01   66.54%  47.491         0.24143E-04        50.297    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9315    -169.7738787        0.2304550457E-01   66.56%  47.501         0.91326E-04        50.077    %
 lbfgs> steps:   9316    -169.7738589        0.1914208346E-01   66.50%  47.492         0.35573E-04        50.108    %
 lbfgs> steps:   9317    -169.7738300        0.1843420757E-01   66.54%  47.500         0.30330E-04        50.029    %
 lbfgs> steps:   9318    -169.7737633        0.2048724490E-01   66.65%  47.530         0.65637E-04        49.828    %
 lbfgs> steps:   9319    -169.7736261        0.2640812265E-01   66.87%  47.598         0.11954E-03        49.547    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9320    -169.7736364        0.2193231681E-01   66.87%  47.586         0.20790E-04        49.516    %
 lbfgs> steps:   9321    -169.7736392        0.2239467741E-01   66.85%  47.569         0.28709E-04        49.488    %
 lbfgs> steps:   9322    -169.7736102        0.2113788971E-01   66.86%  47.560         0.40937E-04        49.409    %
 lbfgs> steps:   9323    -169.7734991        0.2646874786E-01   66.90%  47.565         0.10084E-03        49.257    %
 lbfgs> steps:   9324    -169.7735181        0.1910926287E-01   66.91%  47.561         0.17333E-04        49.246    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9325    -169.7735218        0.2242407636E-01   66.93%  47.563         0.26640E-04        49.242    %
 lbfgs> steps:   9326    -169.7735180        0.1924970664E-01   66.93%  47.563         0.20872E-04        49.226    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.2273736754E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9327    -169.7734410        0.2923674711E-01   66.96%  47.586         0.10500E-03        49.154    %
tangent vector problem for image      491 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9328    -169.7734679        0.2223791042E-01   66.95%  47.581         0.17668E-04        49.153    %
 lbfgs> steps:   9329    -169.7734771        0.2247900599E-01   66.93%  47.573         0.24311E-04        49.166    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9330    -169.7734776        0.2057229761E-01   66.92%  47.570         0.22980E-04        49.169    %
 lbfgs> steps:   9331    -169.7734383        0.2476550324E-01   66.83%  47.584         0.96119E-04        49.169    %
 lbfgs> steps:   9332    -169.7734653        0.2175955272E-01   66.83%  47.582         0.19435E-04        49.174    %
 lbfgs> steps:   9333    -169.7734937        0.2087187223E-01   66.87%  47.574         0.30414E-04        49.184    %
 lbfgs> steps:   9334    -169.7735228        0.1868647282E-01   66.90%  47.576         0.37448E-04        49.203    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9335    -169.7735364        0.2402806215E-01   66.91%  47.599         0.47485E-04        49.218    %
 lbfgs> steps:   9336    -169.7735487        0.1575306100E-01   66.90%  47.597         0.11808E-04        49.218    %
 lbfgs> steps:   9337    -169.7735452        0.1970007066E-01   66.91%  47.607         0.19574E-04        49.227    %
tangent vector problem for image      485 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9338    -169.7735496        0.1557466887E-01   66.90%  47.612         0.12821E-04        49.231    %
 lbfgs> steps:   9339    -169.7735456        0.2075809498E-01   66.91%  47.643         0.34266E-04        49.259    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9340    -169.7735442        0.1894753845E-01   66.91%  47.657         0.19765E-04        49.276    %
 lbfgs> steps:   9341    -169.7735086        0.2248308302E-01   66.91%  47.715         0.74063E-04        49.339    %
 lbfgs> steps:   9342    -169.7735176        0.1855160602E-01   66.91%  47.708         0.14982E-04        49.341    %
 lbfgs> steps:   9343    -169.7735217        0.1827897010E-01   66.91%  47.690         0.24110E-04        49.332    %
 lbfgs> steps:   9344    -169.7735146        0.1548726473E-01   66.91%  47.692         0.16861E-04        49.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9345    -169.7734900        0.1870268747E-01   66.92%  47.716         0.41174E-04        49.367    %
 lbfgs> steps:   9346    -169.7734851        0.1539936392E-01   66.92%  47.722         0.13605E-04        49.372    %
 lbfgs> steps:   9347    -169.7734481        0.2045600580E-01   66.94%  47.766         0.55453E-04        49.401    %
 lbfgs> steps:   9348    -169.7734557        0.1720838660E-01   66.95%  47.760         0.12154E-04        49.396    %
 lbfgs> steps:   9349    -169.7734499        0.1833762032E-01   66.97%  47.762         0.36713E-04        49.390    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9350    -169.7734479        0.1698991482E-01   66.98%  47.765         0.15698E-04        49.386    %
 lbfgs> steps:   9351    -169.7734461        0.1733011208E-01   66.99%  47.764         0.21031E-04        49.375    %
 lbfgs> steps:   9352    -169.7734401        0.1558840985E-01   67.00%  47.767         0.25313E-04        49.361    %
 lbfgs> steps:   9353    -169.7734375        0.1694569385E-01   67.02%  47.784         0.22113E-04        49.362    %
 lbfgs> steps:   9354    -169.7734429        0.1375896977E-01   67.03%  47.791         0.10745E-04        49.368    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9355    -169.7734452        0.1453840165E-01   67.06%  47.811         0.19324E-04        49.383    %
 lbfgs> steps:   9356    -169.7734459        0.1298257132E-01   67.08%  47.825         0.12439E-04        49.390    %
 lbfgs> steps:   9357    -169.7734422        0.1351109527E-01   67.12%  47.864         0.24431E-04        49.403    %
 lbfgs> steps:   9358    -169.7734328        0.1636223219E-01   67.18%  47.924         0.34018E-04        49.420    %
 lbfgs> steps:   9359    -169.7734233        0.1977935725E-01   67.22%  47.964         0.24309E-04        49.429    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9360    -169.7734300        0.1530343004E-01   67.22%  47.951         0.13862E-04        49.426    %
 lbfgs> steps:   9361    -169.7734201        0.1732491567E-01   67.26%  47.978         0.29725E-04        49.436    %
 lbfgs> steps:   9362    -169.7734188        0.1354713154E-01   67.28%  47.986         0.99061E-05        49.437    %
 lbfgs> steps:   9363    -169.7734036        0.1768623154E-01   67.33%  48.031         0.29879E-04        49.448    %
 lbfgs> steps:   9364    -169.7733763        0.1904424576E-01   67.40%  48.085         0.40634E-04        49.460    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9365    -169.7732707        0.2768668275E-01   67.60%  48.249         0.12029E-03        49.502    %
tangent vector problem for image      485 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9366    -169.7733220        0.2031921660E-01   67.50%  48.157         0.52533E-04        49.474    %
 lbfgs> steps:   9367    -169.7733697        0.1927618185E-01   67.34%  48.030         0.85225E-04        49.437    %
 lbfgs> steps:   9368    -169.7733692        0.2030560013E-01   67.28%  47.983         0.29556E-04        49.419    %
 lbfgs> steps:   9369    -169.7733656        0.1177332989E-01   67.31%  48.009         0.20617E-04        49.425    %
tangent vector problem for image       17 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9370    -169.7732614        0.3309535723E-01   67.48%  48.139         0.95160E-04        49.458    %
 lbfgs> steps:   9371    -169.7733357        0.1680521775E-01   67.37%  48.051         0.59566E-04        49.431    %
 lbfgs> steps:   9372    -169.7733141        0.2654156458E-01   67.32%  48.020         0.27398E-04        49.417    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       16 WMINUS and WPLUS=    0.2273736754E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9373    -169.7733314        0.1906036865E-01   67.31%  48.015         0.75400E-05        49.415    %
 lbfgs> steps:   9374    -169.7732568        0.3580896712E-01   67.38%  48.061         0.42041E-04        49.426    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9375    -169.7733172        0.1455302321E-01   67.30%  48.008         0.35674E-04        49.403    %
 lbfgs> steps:   9376    -169.7733038        0.2309288013E-01   67.30%  48.012         0.12087E-04        49.405    %
 lbfgs> steps:   9377    -169.7733124        0.1144192014E-01   67.30%  48.010         0.67895E-05        49.402    %
 lbfgs> steps:   9378    -169.7732918        0.2532579781E-01   67.34%  48.035         0.19878E-04        49.412    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9379    -169.7733073        0.1215793612E-01   67.32%  48.020         0.12518E-04        49.405    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9380    -169.7733030        0.1524714024E-01   67.32%  48.021         0.71387E-05        49.406    %
 lbfgs> steps:   9381    -169.7733034        0.1031610169E-01   67.32%  48.025         0.38999E-05        49.407    %
 lbfgs> steps:   9382    -169.7732890        0.2030958870E-01   67.36%  48.052         0.17759E-04        49.418    %
 lbfgs> steps:   9383    -169.7732917        0.1262779793E-01   67.34%  48.044         0.71214E-05        49.414    %
 lbfgs> steps:   9384    -169.7732746        0.1516432733E-01   67.35%  48.050         0.16082E-04        49.417    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9385    -169.7732503        0.1744496012E-01   67.36%  48.067         0.19305E-04        49.423    %
 lbfgs> steps:   9386    -169.7729158        0.3787664525E-01   67.55%  48.256         0.20558E-03        49.518    %
 lbfgs> steps:   9387    -169.7729912        0.3333794466E-01   67.51%  48.207         0.50494E-04        49.480    %
 lbfgs> steps:   9388    -169.7731401        0.2857407183E-01   67.38%  48.084         0.12071E-03        49.413    %
 lbfgs> steps:   9389    -169.7730906        0.3179618757E-01   67.33%  48.055         0.31652E-04        49.391    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9390    -169.7731406        0.1708513330E-01   67.31%  48.035         0.20087E-04        49.379    %
tangent vector problem for image      486 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9391    -169.7730456        0.3233872292E-01   67.37%  48.082         0.50187E-04        49.398    %
 lbfgs> steps:   9392    -169.7731206        0.1570819556E-01   67.31%  48.038         0.36519E-04        49.375    %
 lbfgs> steps:   9393    -169.7730975        0.2525895751E-01   67.31%  48.038         0.15383E-04        49.372    %
 lbfgs> steps:   9394    -169.7731160        0.1405738760E-01   67.30%  48.031         0.84815E-05        49.368    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9395    -169.7730591        0.3092956926E-01   67.34%  48.057         0.25873E-04        49.381    %
 lbfgs> steps:   9396    -169.7731052        0.1432141574E-01   67.31%  48.039         0.17355E-04        49.369    %
 lbfgs> steps:   9397    -169.7730923        0.2284704190E-01   67.31%  48.039         0.12725E-04        49.368    %
 lbfgs> steps:   9398    -169.7731002        0.1176807395E-01   67.31%  48.038         0.69501E-05        49.367    %
 lbfgs> steps:   9399    -169.7730837        0.2290892997E-01   67.33%  48.052         0.13647E-04        49.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9400    -169.7730942        0.1137758394E-01   67.31%  48.044         0.83250E-05        49.369    %
 rwg> NEB coordinates were saved to xyz file "neb.9400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9400"
 lbfgs> steps:   9401    -169.7730916        0.2354821837E-01   67.32%  48.047         0.70160E-05        51.216    %
 lbfgs> steps:   9402    -169.7730918        0.2011200798E-01   67.31%  48.048         0.27428E-05        51.206    %
 lbfgs> steps:   9403    -169.7730584        0.2976657798E-01   67.31%  48.068         0.19959E-04        51.102    %
 lbfgs> steps:   9404    -169.7730370        0.2675763295E-01   67.27%  48.071         0.21508E-04        50.933    %
tangent vector problem for image        4 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        5 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9405    -169.7720550        0.7502845844E-01   67.68%  48.254         0.47210E-03        49.661    %
 lbfgs> steps:   9406    -169.7724512        0.4497200238E-01   67.26%  48.154         0.13647E-03        49.303    %
 lbfgs> steps:   9407    -169.7726470        0.2302641596E-01   67.05%  48.090         0.91883E-04        49.443    %
 lbfgs> steps:   9408    -169.7726205        0.2117086793E-01   67.05%  48.072         0.21310E-04        49.363    %
tangent vector problem for image      482 WMINUS and WPLUS=    0.1136868377E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9409    -169.7726127        0.1610295382E-01   67.04%  48.058         0.10394E-04        49.322    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9410    -169.7725276        0.2372444985E-01   67.06%  48.023         0.45160E-04        49.118    %
 lbfgs> steps:   9411    -169.7724347        0.2506416594E-01   67.02%  47.951         0.55939E-04        48.897    %
 lbfgs> steps:   9412    -169.7719737        0.4384812497E-01   66.94%  47.707         0.20230E-03        48.447    %
tangent vector problem for image      489 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9413    -169.7721378        0.2018056774E-01   66.93%  47.734         0.44528E-04        48.414    %
 lbfgs> steps:   9414    -169.7722256        0.1983210550E-01   66.93%  47.786         0.49313E-04        48.480    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9415    -169.7722834        0.1710769618E-01   66.93%  47.827         0.35072E-04        48.552    %
 lbfgs> steps:   9416    -169.7722749        0.1325019943E-01   66.93%  47.826         0.14787E-04        48.534    %
 lbfgs> steps:   9417    -169.7722767        0.1522233864E-01   66.95%  47.850         0.21114E-04        48.564    %
 lbfgs> steps:   9418    -169.7722221        0.1775484240E-01   66.97%  47.850         0.37108E-04        48.481    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.5684341886E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9419    -169.7719207        0.2907401924E-01   67.14%  47.834         0.17724E-03        48.145    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9420    -169.7718240        0.2989321154E-01   67.22%  47.818         0.66525E-04        48.044    %
 lbfgs> steps:   9421    -169.7718913        0.2075776991E-01   67.14%  47.790         0.38554E-04        48.052    %
 lbfgs> steps:   9422    -169.7718986        0.2086053899E-01   67.09%  47.758         0.34091E-04        48.038    %
 lbfgs> steps:   9423    -169.7718359        0.1428322273E-01   67.15%  47.744         0.42592E-04        47.971    %
 lbfgs> steps:   9424    -169.7716476        0.2312152760E-01   67.34%  47.741         0.11568E-03        47.857    %
tangent vector problem for image       10 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9425    -169.7716294        0.1801510432E-01   67.33%  47.720         0.18635E-04        47.823    %
 lbfgs> steps:   9426    -169.7713885        0.2331371547E-01   67.40%  47.648         0.12888E-03        47.639    %
 lbfgs> steps:   9427    -169.7712797        0.2197497207E-01   67.46%  47.623         0.64851E-04        47.585    %
 lbfgs> steps:   9428    -169.7712599        0.1874005716E-01   67.41%  47.604         0.22144E-04        47.549    %
 lbfgs> steps:   9429    -169.7712951        0.2040341945E-01   67.30%  47.597         0.46913E-04        47.541    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9430    -169.7711949        0.2098369108E-01   67.24%  47.563         0.57271E-04        47.479    %
 lbfgs> steps:   9431    -169.7711010        0.1799265907E-01   67.11%  47.527         0.67690E-04        47.449    %
 lbfgs> steps:   9432    -169.7710946        0.2057147482E-01   67.04%  47.532         0.36421E-04        47.467    %
 lbfgs> steps:   9433    -169.7711733        0.1979984603E-01   67.02%  47.560         0.37943E-04        47.518    %
 lbfgs> steps:   9434    -169.7714338        0.2784232029E-01   66.96%  47.728         0.18242E-03        47.786    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9435    -169.7713971        0.2441679364E-01   67.01%  47.676         0.60732E-04        47.695    %
tangent vector problem for image      483 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9436    -169.7713102        0.1455898084E-01   67.02%  47.615         0.60920E-04        47.602    %
 lbfgs> steps:   9437    -169.7713378        0.1501722872E-01   67.02%  47.638         0.18831E-04        47.629    %
 lbfgs> steps:   9438    -169.7713738        0.1262592736E-01   67.03%  47.665         0.21603E-04        47.662    %
 lbfgs> steps:   9439    -169.7714905        0.2015028734E-01   67.08%  47.803         0.88748E-04        47.810    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9440    -169.7714192        0.1781385312E-01   67.09%  47.750         0.49567E-04        47.726    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9441    -169.7713195        0.2078629192E-01   67.09%  47.699         0.54965E-04        47.648    %
 lbfgs> steps:   9442    -169.7713326        0.1340527568E-01   67.09%  47.710         0.96428E-05        47.656    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2842170943E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9443    -169.7713636        0.3660038369E-01   67.15%  47.840         0.81916E-04        47.792    %
 lbfgs> steps:   9444    -169.7713244        0.1869641921E-01   67.12%  47.743         0.67318E-04        47.673    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9445    -169.7712678        0.2440494184E-01   67.11%  47.720         0.29161E-04        47.638    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9446    -169.7712861        0.1473138538E-01   67.11%  47.722         0.79627E-05        47.642    %
 lbfgs> steps:   9447    -169.7712915        0.3513216387E-01   67.14%  47.790         0.49926E-04        47.718    %
 lbfgs> steps:   9448    -169.7712939        0.1525584229E-01   67.12%  47.739         0.38120E-04        47.658    %
 lbfgs> steps:   9449    -169.7712602        0.2128485205E-01   67.12%  47.735         0.19383E-04        47.643    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9450    -169.7712783        0.1260053163E-01   67.12%  47.738         0.83148E-05        47.650    %
 lbfgs> steps:   9451    -169.7712986        0.2200983741E-01   67.13%  47.768         0.22378E-04        47.685    %
 lbfgs> steps:   9452    -169.7712861        0.1166145187E-01   67.12%  47.754         0.14320E-04        47.665    %
tangent vector problem for image        9 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9453    -169.7712711        0.1293282668E-01   67.13%  47.758         0.10729E-04        47.661    %
 lbfgs> steps:   9454    -169.7712687        0.1228891888E-01   67.14%  47.770         0.75859E-05        47.668    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9455    -169.7710158        0.2956702984E-01   67.43%  48.301         0.28635E-03        47.985    %
 lbfgs> steps:   9456    -169.7711785        0.2286952970E-01   67.27%  47.982         0.15435E-03        47.772    %
 lbfgs> steps:   9457    -169.7711531        0.4020159158E-01   67.05%  47.665         0.19700E-03        47.574    %
 lbfgs> steps:   9458    -169.7712300        0.1646206054E-01   67.09%  47.717         0.46997E-04        47.604    %
 lbfgs> steps:   9459    -169.7704125        0.9079997136E-01   67.40%  48.316         0.33557E-03        47.979    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9460    -169.7712003        0.2210397004E-01   67.16%  47.828         0.25698E-03        47.674    %
 lbfgs> steps:   9461    -169.7711747        0.2909689596E-01   67.10%  47.748         0.51173E-04        47.619    %
tangent vector problem for image       10 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       11 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9462    -169.7712045        0.1319843249E-01   67.11%  47.757         0.14683E-04        47.625    %
 lbfgs> steps:   9463    -169.7708908        0.6226713710E-01   67.23%  47.970         0.13078E-03        47.762    %
 lbfgs> steps:   9464    -169.7711825        0.1854460604E-01   67.14%  47.812         0.92881E-04        47.659    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9465    -169.7711701        0.2037379868E-01   67.12%  47.783         0.21084E-04        47.637    %
 lbfgs> steps:   9466    -169.7711774        0.1029567624E-01   67.13%  47.797         0.11205E-04        47.647    %
 lbfgs> steps:   9467    -169.7711226        0.3122557007E-01   67.18%  47.879         0.48724E-04        47.700    %
 lbfgs> steps:   9468    -169.7711655        0.1446351512E-01   67.14%  47.823         0.32472E-04        47.662    %
 lbfgs> steps:   9469    -169.7711564        0.1538644734E-01   67.14%  47.811         0.12911E-04        47.651    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9470    -169.7711580        0.1001653439E-01   67.15%  47.820         0.62228E-05        47.657    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9471    -169.7711367        0.2223953900E-01   67.18%  47.870         0.28136E-04        47.688    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9472    -169.7711437        0.1341694125E-01   67.17%  47.843         0.16362E-04        47.669    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9473    -169.7711288        0.1208805983E-01   67.17%  47.837         0.14936E-04        47.660    %
 lbfgs> steps:   9474    -169.7711166        0.1054972871E-01   67.18%  47.846         0.99698E-05        47.664    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9475    -169.7707290        0.3510064395E-01   67.46%  48.112         0.22672E-03        47.811    %
 lbfgs> steps:   9476    -169.7709525        0.2189495280E-01   67.29%  47.949         0.12431E-03        47.715    %
 lbfgs> steps:   9477    -169.7710880        0.3085242502E-01   67.12%  47.804         0.14586E-03        47.656    %
 lbfgs> steps:   9478    -169.7710852        0.1837382511E-01   67.14%  47.821         0.28519E-04        47.656    %
 lbfgs> steps:   9479    -169.7704356        0.6613531153E-01   67.42%  48.079         0.24955E-03        47.779    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9480    -169.7710216        0.1902390699E-01   67.17%  47.846         0.20926E-03        47.659    %
 lbfgs> steps:   9481    -169.7709623        0.3055457984E-01   67.18%  47.852         0.24842E-04        47.655    %
 lbfgs> steps:   9482    -169.7710026        0.1292874747E-01   67.17%  47.846         0.12563E-04        47.653    %
 lbfgs> steps:   9483    -169.7708340        0.3806735384E-01   67.26%  47.928         0.75523E-04        47.688    %
 lbfgs> steps:   9484    -169.7709480        0.1604501957E-01   67.21%  47.880         0.39701E-04        47.661    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9485    -169.7709236        0.1904747835E-01   67.21%  47.879         0.13626E-04        47.655    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.1705302566E-12    0.3410605132E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9486    -169.7709229        0.1068041916E-01   67.22%  47.887         0.74961E-05        47.659    %
 lbfgs> steps:   9487    -169.7707502        0.3888367810E-01   67.31%  47.966         0.68759E-04        47.698    %
 lbfgs> steps:   9488    -169.7708777        0.1648324168E-01   67.24%  47.909         0.45325E-04        47.665    %
 lbfgs> steps:   9489    -169.7708597        0.1947805041E-01   67.23%  47.891         0.18280E-04        47.647    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9490    -169.7708632        0.1309989258E-01   67.23%  47.897         0.57590E-05        47.651    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1136868377E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9491    -169.7706637        0.4692417686E-01   67.32%  47.978         0.61680E-04        47.698    %
 lbfgs> steps:   9492    -169.7708261        0.1627892037E-01   67.25%  47.913         0.46460E-04        47.655    %
 lbfgs> steps:   9493    -169.7708094        0.2122492973E-01   67.24%  47.897         0.23575E-04        47.640    %
 lbfgs> steps:   9494    -169.7708153        0.1411156909E-01   67.24%  47.902         0.66710E-05        47.643    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9495    -169.7706750        0.4337154288E-01   67.31%  47.964         0.49264E-04        47.681    %
 lbfgs> steps:   9496    -169.7707965        0.1465514246E-01   67.26%  47.916         0.40614E-04        47.647    %
 lbfgs> steps:   9497    -169.7707876        0.1919608135E-01   67.26%  47.910         0.20954E-04        47.640    %
 lbfgs> steps:   9498    -169.7707907        0.1243015210E-01   67.26%  47.913         0.62044E-05        47.641    %
 lbfgs> steps:   9499    -169.7707325        0.3112742381E-01   67.30%  47.951         0.32968E-04        47.663    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9500    -169.7707776        0.1356484307E-01   67.28%  47.927         0.26285E-04        47.646    %
 rwg> NEB coordinates were saved to xyz file "neb.9500.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9500"
 lbfgs> steps:   9501    -169.7707707        0.2437234541E-01   67.28%  47.930         0.21230E-04        50.828    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9502    -169.7707704        0.2075232255E-01   67.28%  47.931         0.47773E-05        50.804    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.2557953849E-12    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9503    -169.7706219        0.4305150807E-01   67.28%  47.986         0.54159E-04        50.516    %
 lbfgs> steps:   9504    -169.7706734        0.2796305558E-01   67.24%  47.967         0.40170E-04        50.373    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9505    -169.7705029        0.3108628865E-01   67.11%  47.947         0.10454E-03        49.695    %
 lbfgs> steps:   9506    -169.7704372        0.2560688390E-01   67.05%  47.948         0.42875E-04        49.411    %
 lbfgs> steps:   9507    -169.7700084        0.4403492834E-01   67.26%  47.981         0.19009E-03        48.569    %
 lbfgs> steps:   9508    -169.7701751        0.2254248615E-01   67.10%  47.946         0.55619E-04        48.595    %
 lbfgs> steps:   9509    -169.7701597        0.2434873067E-01   67.10%  47.934         0.23472E-04        48.565    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9510    -169.7701438        0.1879810750E-01   67.12%  47.932         0.15698E-04        48.497    %
 lbfgs> steps:   9511    -169.7699316        0.3306299263E-01   67.36%  47.953         0.11143E-03        48.066    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9512    -169.7699406        0.2353649992E-01   67.33%  47.925         0.29032E-04        48.007    %
 lbfgs> steps:   9513    -169.7697753        0.3234712623E-01   67.32%  47.867         0.10162E-03        47.906    %
 lbfgs> steps:   9514    -169.7697862        0.2303449877E-01   67.33%  47.861         0.14994E-04        47.859    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9515    -169.7697669        0.2280889064E-01   67.34%  47.856         0.21102E-04        47.777    %
 lbfgs> steps:   9516    -169.7697468        0.1676044999E-01   67.33%  47.841         0.18175E-04        47.773    %
 lbfgs> steps:   9517    -169.7697196        0.2034650629E-01   67.33%  47.836         0.26179E-04        47.746    %
 lbfgs> steps:   9518    -169.7696910        0.1903220003E-01   67.33%  47.832         0.26325E-04        47.699    %
 lbfgs> steps:   9519    -169.7695727        0.2451637821E-01   67.32%  47.835         0.84712E-04        47.615    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9520    -169.7695832        0.1810053011E-01   67.32%  47.837         0.16766E-04        47.609    %
 lbfgs> steps:   9521    -169.7696051        0.1904042405E-01   67.33%  47.844         0.16559E-04        47.622    %
 lbfgs> steps:   9522    -169.7696226        0.1794130777E-01   67.33%  47.856         0.25615E-04        47.640    %
 lbfgs> steps:   9523    -169.7696284        0.2010508006E-01   67.36%  47.901         0.47804E-04        47.672    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.5684341886E-13    0.1989519660E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9524    -169.7696204        0.2119762587E-01   67.37%  47.941         0.40876E-04        47.687    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9525    -169.7696216        0.1693374382E-01   67.38%  47.938         0.13944E-04        47.675    %
 lbfgs> steps:   9526    -169.7695750        0.2418837851E-01   67.41%  47.984         0.62070E-04        47.669    %
 lbfgs> steps:   9527    -169.7695848        0.1726929109E-01   67.41%  47.982         0.10810E-04        47.664    %
 lbfgs> steps:   9528    -169.7695547        0.2558225780E-01   67.43%  48.011         0.47372E-04        47.665    %
 lbfgs> steps:   9529    -169.7695392        0.2414870376E-01   67.45%  48.031         0.33991E-04        47.657    %
tangent vector problem for image      484 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9530    -169.7694199        0.3132774550E-01   67.54%  48.109         0.15877E-03        47.600    %
 lbfgs> steps:   9531    -169.7694725        0.2239924778E-01   67.52%  48.077         0.27144E-04        47.587    %
 lbfgs> steps:   9532    -169.7694749        0.2733213781E-01   67.52%  48.069         0.42429E-04        47.557    %
tangent vector problem for image      497 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9533    -169.7695098        0.2658864975E-01   67.48%  48.027         0.41137E-04        47.534    %
 lbfgs> steps:   9534    -169.7695710        0.2368470785E-01   67.39%  47.970         0.73631E-04        47.491    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9535    -169.7696097        0.2310007495E-01   67.35%  47.941         0.41849E-04        47.472    %
 lbfgs> steps:   9536    -169.7696293        0.2201315333E-01   67.36%  47.937         0.23457E-04        47.480    %
 lbfgs> steps:   9537    -169.7696404        0.1823207612E-01   67.39%  47.949         0.61416E-04        47.510    %
 lbfgs> steps:   9538    -169.7696320        0.2311651375E-01   67.42%  47.966         0.23177E-04        47.519    %
 lbfgs> steps:   9539    -169.7696457        0.1550335804E-01   67.41%  47.960         0.15292E-04        47.512    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9540    -169.7696412        0.1952922059E-01   67.44%  47.977         0.24330E-04        47.516    %
 lbfgs> steps:   9541    -169.7696419        0.1369916270E-01   67.44%  47.981         0.12699E-04        47.518    %
 lbfgs> steps:   9542    -169.7696155        0.1964931206E-01   67.47%  48.016         0.39604E-04        47.527    %
 lbfgs> steps:   9543    -169.7696087        0.1758323004E-01   67.49%  48.032         0.19155E-04        47.527    %
 lbfgs> steps:   9544    -169.7695231        0.2799289275E-01   67.56%  48.111         0.87164E-04        47.523    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9545    -169.7695702        0.1787772509E-01   67.54%  48.078         0.29856E-04        47.520    %
 lbfgs> steps:   9546    -169.7695629        0.1954199029E-01   67.55%  48.079         0.17534E-04        47.516    %
 lbfgs> steps:   9547    -169.7695671        0.1442899003E-01   67.55%  48.076         0.72097E-05        47.513    %
 lbfgs> steps:   9548    -169.7695497        0.1999030319E-01   67.57%  48.088         0.28347E-04        47.509    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9549    -169.7695517        0.1563442592E-01   67.57%  48.081         0.15644E-04        47.502    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9550    -169.7695539        0.1834422683E-01   67.57%  48.078         0.25111E-04        47.498    %
 lbfgs> steps:   9551    -169.7695543        0.1365964228E-01   67.57%  48.081         0.69876E-05        47.496    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.4547473509E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9552    -169.7695239        0.2386818487E-01   67.60%  48.109         0.34705E-04        47.498    %
 lbfgs> steps:   9553    -169.7695368        0.1588341587E-01   67.58%  48.097         0.10974E-04        47.492    %
 lbfgs> steps:   9554    -169.7695327        0.1805423327E-01   67.57%  48.091         0.19738E-04        47.491    %
tangent vector problem for image       16 WMINUS and WPLUS=    0.2273736754E-12    0.1705302566E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9555    -169.7695296        0.1326673291E-01   67.58%  48.095         0.98053E-05        47.490    %
 lbfgs> steps:   9556    -169.7694955        0.2272944398E-01   67.61%  48.125         0.33400E-04        47.498    %
 lbfgs> steps:   9557    -169.7695050        0.1621560836E-01   67.60%  48.116         0.12114E-04        47.495    %
 lbfgs> steps:   9558    -169.7694848        0.2297285584E-01   67.59%  48.119         0.38817E-04        47.498    %
 lbfgs> steps:   9559    -169.7694843        0.1587033126E-01   67.59%  48.119         0.12209E-04        47.495    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1421085472E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9560    -169.7694581        0.2057910577E-01   67.61%  48.131         0.26875E-04        47.497    %
 lbfgs> steps:   9561    -169.7694516        0.1729040949E-01   67.60%  48.132         0.17459E-04        47.495    %
 lbfgs> steps:   9562    -169.7693884        0.2553247417E-01   67.60%  48.160         0.81236E-04        47.491    %
 lbfgs> steps:   9563    -169.7694057        0.1541788734E-01   67.61%  48.148         0.18819E-04        47.489    %
 lbfgs> steps:   9564    -169.7693888        0.2560214479E-01   67.63%  48.146         0.36531E-04        47.488    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1705302566E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9565    -169.7693997        0.1909420992E-01   67.62%  48.135         0.10078E-04        47.482    %
 lbfgs> steps:   9566    -169.7693439        0.2837090637E-01   67.60%  48.115         0.49835E-04        47.452    %
 lbfgs> steps:   9567    -169.7693559        0.1999606664E-01   67.59%  48.107         0.21152E-04        47.437    %
 lbfgs> steps:   9568    -169.7693325        0.2459420656E-01   67.58%  48.099         0.30330E-04        47.424    %
 lbfgs> steps:   9569    -169.7693428        0.1385859059E-01   67.57%  48.092         0.12324E-04        47.418    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9570    -169.7693505        0.1930577058E-01   67.59%  48.101         0.14906E-04        47.432    %
 lbfgs> steps:   9571    -169.7693518        0.1227163808E-01   67.58%  48.097         0.82006E-05        47.428    %
 lbfgs> steps:   9572    -169.7693519        0.1758137023E-01   67.60%  48.104         0.16038E-04        47.434    %
 lbfgs> steps:   9573    -169.7693562        0.1357896482E-01   67.60%  48.104         0.61875E-05        47.437    %
 lbfgs> steps:   9574    -169.7693574        0.1672880403E-01   67.63%  48.116         0.25253E-04        47.454    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9575    -169.7693575        0.1330229507E-01   67.63%  48.119         0.82127E-05        47.454    %
 lbfgs> steps:   9576    -169.7693495        0.1423312531E-01   67.64%  48.131         0.20306E-04        47.453    %
tangent vector problem for image      485 WMINUS and WPLUS=    0.3694822226E-12    0.1421085472E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9577    -169.7693480        0.1133885063E-01   67.65%  48.140         0.12003E-04        47.456    %
 lbfgs> steps:   9578    -169.7693472        0.1476409501E-01   67.67%  48.163         0.18202E-04        47.468    %
 lbfgs> steps:   9579    -169.7693470        0.1385157912E-01   67.69%  48.178         0.97748E-05        47.473    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9580    -169.7693113        0.2282259540E-01   67.87%  48.384         0.11921E-03        47.521    %
 lbfgs> steps:   9581    -169.7693179        0.2844239472E-01   67.85%  48.319         0.86240E-04        47.512    %
 lbfgs> steps:   9582    -169.7693009        0.2721664673E-01   67.58%  48.160         0.14717E-03        47.375    %
 lbfgs> steps:   9583    -169.7693197        0.2738215237E-01   67.57%  48.103         0.48181E-04        47.381    %
 lbfgs> steps:   9584    -169.7693532        0.1828146494E-01   67.61%  48.109         0.49254E-04        47.412    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9585    -169.7693189        0.2855901416E-01   67.71%  48.200         0.87292E-04        47.454    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9586    -169.7693544        0.1486863450E-01   67.65%  48.132         0.61083E-04        47.426    %
 lbfgs> steps:   9587    -169.7693406        0.2172893579E-01   67.66%  48.149         0.19221E-04        47.429    %
 lbfgs> steps:   9588    -169.7693481        0.1340795199E-01   67.66%  48.147         0.65737E-05        47.427    %
tangent vector problem for image       13 WMINUS and WPLUS=    0.8526512829E-13    0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9589    -169.7693112        0.2790741414E-01   67.71%  48.184         0.34996E-04        47.442    %
tangent vector problem for image      499 WMINUS and WPLUS=    0.1705302566E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9590    -169.7693373        0.1442867149E-01   67.68%  48.162         0.24347E-04        47.428    %
 lbfgs> steps:   9591    -169.7693117        0.2338002505E-01   67.68%  48.168         0.23622E-04        47.420    %
 lbfgs> steps:   9592    -169.7693214        0.1632281686E-01   67.68%  48.165         0.64093E-05        47.418    %
 lbfgs> steps:   9593    -169.7692922        0.2307539168E-01   67.69%  48.176         0.23100E-04        47.415    %
 lbfgs> steps:   9594    -169.7692957        0.1409988963E-01   67.68%  48.169         0.17209E-04        47.403    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9595    -169.7692846        0.1957523330E-01   67.69%  48.176         0.18066E-04        47.400    %
 lbfgs> steps:   9596    -169.7692801        0.1405767310E-01   67.69%  48.175         0.79992E-05        47.395    %
 lbfgs> steps:   9597    -169.7692387        0.2096535920E-01   67.70%  48.188         0.26561E-04        47.386    %
 lbfgs> steps:   9598    -169.7692203        0.1842670189E-01   67.71%  48.194         0.20654E-04        47.375    %
 lbfgs> steps:   9599    -169.7689336        0.3898798259E-01   67.74%  48.266         0.16197E-03        47.333    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9600    -169.7690738        0.1476966085E-01   67.72%  48.223         0.62985E-04        47.335    %
 rwg> NEB coordinates were saved to xyz file "neb.9600.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9600"
 lbfgs> steps:   9601    -169.7691425        0.2597415113E-01   67.71%  48.201         0.66120E-04        50.158    %
 lbfgs> steps:   9602    -169.7691604        0.2080575242E-01   67.69%  48.193         0.15351E-04        50.112    %
 lbfgs> steps:   9603    -169.7691717        0.2821147654E-01   67.63%  48.179         0.59273E-04        49.889    %
 lbfgs> steps:   9604    -169.7691796        0.2365678559E-01   67.59%  48.166         0.19636E-04        49.773    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9605    -169.7690834        0.3238829395E-01   67.42%  48.114         0.97200E-04        49.097    %
 lbfgs> steps:   9606    -169.7690804        0.2595521285E-01   67.35%  48.086         0.32338E-04        48.913    %
 lbfgs> steps:   9607    -169.7689947        0.2439769599E-01   67.27%  48.008         0.78924E-04        48.506    %
 lbfgs> steps:   9608    -169.7689757        0.1710912416E-01   67.27%  47.986         0.20751E-04        48.430    %
 lbfgs> steps:   9609    -169.7689468        0.2055783683E-01   67.28%  47.982         0.24731E-04        48.366    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9610    -169.7688987        0.2072976474E-01   67.30%  47.958         0.30909E-04        48.241    %
 lbfgs> steps:   9611    -169.7687096        0.2517860988E-01   67.49%  47.888         0.11677E-03        47.883    %
tangent vector problem for image      483 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9612    -169.7686863        0.1999199669E-01   67.50%  47.879         0.28377E-04        47.795    %
 lbfgs> steps:   9613    -169.7687206        0.1787289182E-01   67.45%  47.898         0.28916E-04        47.814    %
 lbfgs> steps:   9614    -169.7687656        0.1951263403E-01   67.38%  47.942         0.51936E-04        47.942    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9615    -169.7687451        0.1567043767E-01   67.38%  47.945         0.20167E-04        47.915    %
 lbfgs> steps:   9616    -169.7686981        0.1723789499E-01   67.40%  47.963         0.39173E-04        47.898    %
 lbfgs> steps:   9617    -169.7686660        0.1636006337E-01   67.42%  47.968         0.21286E-04        47.845    %
 lbfgs> steps:   9618    -169.7685407        0.1913610569E-01   67.51%  48.008         0.81219E-04        47.782    %
 lbfgs> steps:   9619    -169.7685066        0.1861488777E-01   67.56%  48.023         0.28845E-04        47.709    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9620    -169.7684634        0.1788916529E-01   67.64%  48.041         0.41758E-04        47.568    %
 lbfgs> steps:   9621    -169.7683721        0.2105144649E-01   67.78%  48.085         0.75222E-04        47.394    %
 lbfgs> steps:   9622    -169.7683937        0.1854132834E-01   67.78%  48.082         0.26770E-04        47.375    %
 lbfgs> steps:   9623    -169.7684287        0.1450475964E-01   67.76%  48.070         0.22686E-04        47.402    %
 lbfgs> steps:   9624    -169.7684514        0.1436392891E-01   67.75%  48.073         0.22122E-04        47.433    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9625    -169.7684486        0.1416986993E-01   67.77%  48.090         0.16424E-04        47.438    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      498 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      499 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9626    -169.7684309        0.1443973293E-01   67.84%  48.139         0.40087E-04        47.444    %
 lbfgs> steps:   9627    -169.7683615        0.2176726636E-01   68.04%  48.278         0.99598E-04        47.498    %
 lbfgs> steps:   9628    -169.7683512        0.2378398478E-01   68.07%  48.296         0.27438E-04        47.490    %
 lbfgs> steps:   9629    -169.7683784        0.1973260100E-01   67.99%  48.229         0.43219E-04        47.440    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9630    -169.7683688        0.1904078504E-01   67.96%  48.205         0.29310E-04        47.398    %
 lbfgs> steps:   9631    -169.7683611        0.1301437515E-01   67.97%  48.211         0.15862E-04        47.392    %
tangent vector problem for image       15 WMINUS and WPLUS=    0.5684341886E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9632    -169.7682405        0.3338590873E-01   68.10%  48.314         0.10279E-03        47.400    %
tangent vector problem for image       15 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9633    -169.7683003        0.2033171750E-01   68.00%  48.240         0.49844E-04        47.382    %
 lbfgs> steps:   9634    -169.7682894        0.2514742959E-01   67.92%  48.193         0.36785E-04        47.372    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9635    -169.7682919        0.1752737260E-01   67.91%  48.191         0.10292E-04        47.366    %
 lbfgs> steps:   9636    -169.7680678        0.4957578953E-01   68.01%  48.263         0.98910E-04        47.353    %
 lbfgs> steps:   9637    -169.7682507        0.2030712967E-01   67.91%  48.191         0.68083E-04        47.350    %
 lbfgs> steps:   9638    -169.7682509        0.2195072646E-01   67.86%  48.159         0.29133E-04        47.346    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.2557953849E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9639    -169.7682481        0.1446505819E-01   67.86%  48.161         0.11553E-04        47.341    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9640    -169.7681354        0.3628133817E-01   67.93%  48.208         0.64631E-04        47.333    %
 lbfgs> steps:   9641    -169.7682171        0.1860830260E-01   67.88%  48.172         0.38008E-04        47.333    %
 lbfgs> steps:   9642    -169.7682181        0.2202400055E-01   67.83%  48.150         0.31335E-04        47.336    %
 lbfgs> steps:   9643    -169.7682145        0.1349352689E-01   67.84%  48.154         0.13951E-04        47.330    %
 lbfgs> steps:   9644    -169.7680531        0.4080897999E-01   67.93%  48.206         0.82707E-04        47.313    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9645    -169.7681758        0.1906481706E-01   67.86%  48.165         0.53132E-04        47.319    %
 lbfgs> steps:   9646    -169.7681796        0.2082115758E-01   67.80%  48.142         0.37556E-04        47.325    %
 lbfgs> steps:   9647    -169.7681724        0.1197209876E-01   67.82%  48.147         0.16697E-04        47.318    %
 lbfgs> steps:   9648    -169.7680578        0.3411360467E-01   67.90%  48.193         0.76776E-04        47.301    %
 lbfgs> steps:   9649    -169.7681359        0.1770378907E-01   67.84%  48.162         0.45123E-04        47.307    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9650    -169.7681392        0.2297635050E-01   67.80%  48.147         0.39338E-04        47.323    %
 lbfgs> steps:   9651    -169.7681365        0.1199438789E-01   67.82%  48.152         0.21176E-04        47.313    %
 lbfgs> steps:   9652    -169.7680000        0.3710612459E-01   67.92%  48.198         0.89434E-04        47.285    %
 lbfgs> steps:   9653    -169.7681079        0.1661820425E-01   67.84%  48.163         0.61813E-04        47.302    %
 lbfgs> steps:   9654    -169.7681156        0.2082031318E-01   67.81%  48.153         0.37725E-04        47.320    %
tangent vector problem for image        8 WMINUS and WPLUS=    0.2557953849E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9655    -169.7681130        0.1065998083E-01   67.82%  48.156         0.17823E-04        47.310    %
 lbfgs> steps:   9656    -169.7680488        0.2773011779E-01   67.89%  48.185         0.59397E-04        47.289    %
 lbfgs> steps:   9657    -169.7680941        0.1368926327E-01   67.84%  48.165         0.39272E-04        47.302    %
 lbfgs> steps:   9658    -169.7681019        0.1699927598E-01   67.82%  48.164         0.26877E-04        47.319    %
 lbfgs> steps:   9659    -169.7680987        0.1028834374E-01   67.83%  48.166         0.11416E-04        47.312    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9660    -169.7680584        0.2295644852E-01   67.88%  48.186         0.43321E-04        47.295    %
 lbfgs> steps:   9661    -169.7680856        0.1234132042E-01   67.85%  48.176         0.29851E-04        47.310    %
 lbfgs> steps:   9662    -169.7680920        0.1498641290E-01   67.83%  48.182         0.24617E-04        47.330    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.8526512829E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9663    -169.7680888        0.1134581076E-01   67.84%  48.185         0.57273E-05        47.329    %
 lbfgs> steps:   9664    -169.7680282        0.2440175892E-01   67.90%  48.226         0.49494E-04        47.330    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9665    -169.7680506        0.1601680139E-01   67.87%  48.217         0.28535E-04        47.346    %
 lbfgs> steps:   9666    -169.7680201        0.2336952807E-01   67.81%  48.236         0.88544E-04        47.427    %
 lbfgs> steps:   9667    -169.7680119        0.1526513571E-01   67.83%  48.233         0.33910E-04        47.400    %
 lbfgs> steps:   9668    -169.7678908        0.3336808188E-01   67.92%  48.242         0.12671E-03        47.306    %
 lbfgs> steps:   9669    -169.7679650        0.1811282720E-01   67.86%  48.228         0.78948E-04        47.362    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9670    -169.7679552        0.2444986130E-01   67.82%  48.230         0.50768E-04        47.407    %
 lbfgs> steps:   9671    -169.7679571        0.1178714053E-01   67.84%  48.222         0.33844E-04        47.373    %
 lbfgs> steps:   9672    -169.7679232        0.2289799053E-01   67.89%  48.233         0.63110E-04        47.328    %
 lbfgs> steps:   9673    -169.7679421        0.1201653203E-01   67.86%  48.225         0.32962E-04        47.350    %
 lbfgs> steps:   9674    -169.7679437        0.1347959915E-01   67.86%  48.230         0.16818E-04        47.365    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9675    -169.7679410        0.9629990671E-02   67.87%  48.232         0.10517E-04        47.358    %
 lbfgs> steps:   9676    -169.7679233        0.1555321542E-01   67.91%  48.252         0.38346E-04        47.339    %
 lbfgs> steps:   9677    -169.7679214        0.1235266192E-01   67.92%  48.256         0.80197E-05        47.345    %
 lbfgs> steps:   9678    -169.7678459        0.2113675242E-01   68.00%  48.326         0.65618E-04        47.377    %
 lbfgs> steps:   9679    -169.7678542        0.1742839901E-01   67.99%  48.320         0.71618E-05        47.375    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9680    -169.7678307        0.1847542570E-01   67.99%  48.308         0.20678E-04        47.360    %
 lbfgs> steps:   9681    -169.7677994        0.1497524062E-01   68.03%  48.337         0.30869E-04        47.376    %
 lbfgs> steps:   9682    -169.7676765        0.1914728794E-01   68.14%  48.436         0.89138E-04        47.431    %
 lbfgs> steps:   9683    -169.7677110        0.1475702756E-01   68.10%  48.392         0.30752E-04        47.402    %
 lbfgs> steps:   9684    -169.7677498        0.1640765399E-01   68.06%  48.350         0.39658E-04        47.376    %
tangent vector problem for image       14 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9685    -169.7677774        0.1210010734E-01   68.03%  48.322         0.30196E-04        47.360    %
 lbfgs> steps:   9686    -169.7677673        0.1313768380E-01   68.06%  48.341         0.14319E-04        47.370    %
 lbfgs> steps:   9687    -169.7677425        0.1380479972E-01   68.11%  48.381         0.27786E-04        47.394    %
 lbfgs> steps:   9688    -169.7676627        0.2094869303E-01   68.26%  48.504         0.79166E-04        47.470    %
 lbfgs> steps:   9689    -169.7676607        0.2770746082E-01   68.26%  48.521         0.64257E-04        47.482    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9690    -169.7677385        0.2007975318E-01   68.13%  48.416         0.66536E-04        47.416    %
 lbfgs> steps:   9691    -169.7677355        0.2819219033E-01   68.06%  48.348         0.55116E-04        47.370    %
 lbfgs> steps:   9692    -169.7677654        0.1924215401E-01   68.03%  48.320         0.17516E-04        47.353    %
tangent vector problem for image      491 WMINUS and WPLUS=    0.1705302566E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9693    -169.7676829        0.3632559564E-01   68.06%  48.352         0.37424E-04        47.375    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1989519660E-12    0.2557953849E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9694    -169.7677552        0.1652979302E-01   68.02%  48.311         0.30942E-04        47.348    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.2842170943E-13     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9695    -169.7677178        0.2756851739E-01   68.04%  48.330         0.22459E-04        47.358    %
 lbfgs> steps:   9696    -169.7677435        0.1366482425E-01   68.02%  48.316         0.11594E-04        47.351    %
 lbfgs> steps:   9697    -169.7677193        0.2479837004E-01   68.04%  48.334         0.18809E-04        47.363    %
 lbfgs> steps:   9698    -169.7677350        0.1192211119E-01   68.03%  48.326         0.10228E-04        47.357    %
 lbfgs> steps:   9699    -169.7677228        0.1901833608E-01   68.04%  48.336         0.11112E-04        47.362    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9700    -169.7677265        0.1123929867E-01   68.04%  48.336         0.50103E-05        47.363    %
 rwg> NEB coordinates were saved to xyz file "neb.9700.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9700"
 lbfgs> steps:   9701    -169.7677144        0.2421533166E-01   68.05%  48.350         0.12298E-04        50.577    %
tangent vector problem for image      484 WMINUS and WPLUS=    0.2273736754E-12    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9702    -169.7677137        0.2054739185E-01   68.05%  48.351         0.43159E-05        50.555    %
 lbfgs> steps:   9703    -169.7676062        0.3412389671E-01   68.02%  48.396         0.50865E-04        50.286    %
 lbfgs> steps:   9704    -169.7675741        0.2963948723E-01   67.98%  48.414         0.34296E-04        50.084    %
tangent vector problem for image      493 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9705    -169.7672857        0.3851277063E-01   67.75%  48.440         0.12807E-03        49.305    %
 lbfgs> steps:   9706    -169.7673209        0.2494851535E-01   67.72%  48.430         0.17821E-04        49.227    %
 lbfgs> steps:   9707    -169.7672872        0.2976757758E-01   67.68%  48.400         0.34452E-04        49.096    %
 lbfgs> steps:   9708    -169.7672192        0.2268714066E-01   67.62%  48.383         0.40568E-04        48.866    %
 lbfgs> steps:   9709    -169.7669985        0.2822447945E-01   67.65%  48.353         0.11143E-03        48.360    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9710    -169.7669250        0.2135021818E-01   67.68%  48.307         0.50392E-04        48.166    %
 lbfgs> steps:   9711    -169.7668352        0.2858169424E-01   67.70%  48.254         0.53436E-04        47.959    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.3694822226E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9712    -169.7668142        0.2510687773E-01   67.70%  48.225         0.24973E-04        47.863    %
 lbfgs> steps:   9713    -169.7666810        0.3243634628E-01   67.66%  48.115         0.11410E-03        47.596    %
 lbfgs> steps:   9714    -169.7666664        0.2033530825E-01   67.65%  48.071         0.33599E-04        47.526    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9715    -169.7666690        0.3067935506E-01   67.62%  48.084         0.38125E-04        47.549    %
 lbfgs> steps:   9716    -169.7666857        0.1990791584E-01   67.61%  48.065         0.19357E-04        47.525    %
 lbfgs> steps:   9717    -169.7666945        0.2683744522E-01   67.59%  48.075         0.30399E-04        47.561    %
 lbfgs> steps:   9718    -169.7666983        0.1853174753E-01   67.57%  48.059         0.14339E-04        47.537    %
 lbfgs> steps:   9719    -169.7666606        0.2461888646E-01   67.53%  48.046         0.37800E-04        47.524    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9720    -169.7666656        0.1882749154E-01   67.51%  48.039         0.18236E-04        47.533    %
 lbfgs> steps:   9721    -169.7666358        0.2609563813E-01   67.47%  48.040         0.43432E-04        47.578    %
 lbfgs> steps:   9722    -169.7666368        0.1747345573E-01   67.45%  48.031         0.14312E-04        47.571    %
 lbfgs> steps:   9723    -169.7666144        0.2487396833E-01   67.46%  48.034         0.18977E-04        47.551    %
 lbfgs> steps:   9724    -169.7666234        0.1661467193E-01   67.44%  48.031         0.14864E-04        47.561    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9725    -169.7666140        0.2180958539E-01   67.44%  48.040         0.24252E-04        47.593    %
 lbfgs> steps:   9726    -169.7666107        0.1786237547E-01   67.43%  48.037         0.10790E-04        47.579    %
 lbfgs> steps:   9727    -169.7665391        0.2593572011E-01   67.42%  48.035         0.51758E-04        47.528    %
 lbfgs> steps:   9728    -169.7665339        0.1980436510E-01   67.40%  48.037         0.29218E-04        47.526    %
 lbfgs> steps:   9729    -169.7664261        0.3100127944E-01   67.34%  48.064         0.10451E-03        47.543    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9730    -169.7664555        0.1909913131E-01   67.34%  48.047         0.17151E-04        47.508    %
 lbfgs> steps:   9731    -169.7664600        0.2892426933E-01   67.37%  48.027         0.54090E-04        47.473    %
 lbfgs> steps:   9732    -169.7664642        0.1907921402E-01   67.35%  48.028         0.32162E-04        47.471    %
 lbfgs> steps:   9733    -169.7664225        0.2525432409E-01   67.32%  48.034         0.50490E-04        47.469    %
 lbfgs> steps:   9734    -169.7664414        0.1793727857E-01   67.32%  48.017         0.22502E-04        47.443    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9735    -169.7664418        0.2174180021E-01   67.33%  47.996         0.48152E-04        47.394    %
 lbfgs> steps:   9736    -169.7664375        0.1509437859E-01   67.32%  47.991         0.14561E-04        47.379    %
 lbfgs> steps:   9737    -169.7664041        0.2402859644E-01   67.31%  48.002         0.37656E-04        47.379    %
tangent vector problem for image      494 WMINUS and WPLUS=    0.2842170943E-13    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9738    -169.7664124        0.1894893362E-01   67.30%  47.995         0.19237E-04        47.355    %
 lbfgs> steps:   9739    -169.7663797        0.2721271595E-01   67.31%  47.995         0.48008E-04        47.310    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9740    -169.7663839        0.1751002950E-01   67.29%  47.991         0.23029E-04        47.297    %
tangent vector problem for image      494 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9741    -169.7663058        0.3037033969E-01   67.27%  48.000         0.69334E-04        47.295    %
tangent vector problem for image       15 WMINUS and WPLUS=     0.000000000        0.2842170943E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9742    -169.7663348        0.2001968279E-01   67.27%  47.993         0.27155E-04        47.267    %
 lbfgs> steps:   9743    -169.7662954        0.2562537368E-01   67.27%  47.993         0.51277E-04        47.212    %
 lbfgs> steps:   9744    -169.7662915        0.1760478210E-01   67.25%  47.986         0.25828E-04        47.201    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9745    -169.7662309        0.2689991537E-01   67.23%  47.987         0.65819E-04        47.197    %
 lbfgs> steps:   9746    -169.7662302        0.2001736044E-01   67.22%  47.981         0.21538E-04        47.167    %
tangent vector problem for image      495 WMINUS and WPLUS=    0.3694822226E-12    0.3979039320E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9747    -169.7661404        0.2941678437E-01   67.21%  47.977         0.71377E-04        47.085    %
 lbfgs> steps:   9748    -169.7661374        0.1937253028E-01   67.18%  47.967         0.44004E-04        47.083    %
 lbfgs> steps:   9749    -169.7660785        0.3015120531E-01   67.16%  47.969         0.76253E-04        47.117    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9750    -169.7660980        0.1957443102E-01   67.15%  47.957         0.22381E-04        47.083    %
 lbfgs> steps:   9751    -169.7660686        0.2536343650E-01   67.16%  47.946         0.37712E-04        47.035    %
 lbfgs> steps:   9752    -169.7660704        0.1809006168E-01   67.14%  47.939         0.27157E-04        47.040    %
 lbfgs> steps:   9753    -169.7660252        0.2740145552E-01   67.12%  47.941         0.65757E-04        47.071    %
 lbfgs> steps:   9754    -169.7660387        0.1718865522E-01   67.12%  47.927         0.24717E-04        47.030    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9755    -169.7660139        0.2273005069E-01   67.14%  47.921         0.34827E-04        46.982    %
 lbfgs> steps:   9756    -169.7660116        0.1645346577E-01   67.13%  47.915         0.18890E-04        46.980    %
 lbfgs> steps:   9757    -169.7659855        0.2156392864E-01   67.12%  47.919         0.40838E-04        46.994    %
 lbfgs> steps:   9758    -169.7659800        0.1603732553E-01   67.13%  47.913         0.16833E-04        46.962    %
 lbfgs> steps:   9759    -169.7659464        0.2127610339E-01   67.17%  47.916         0.39254E-04        46.904    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9760    -169.7659344        0.1624662599E-01   67.17%  47.916         0.23984E-04        46.891    %
 lbfgs> steps:   9761    -169.7659006        0.1945299175E-01   67.18%  47.925         0.44614E-04        46.884    %
 lbfgs> steps:   9762    -169.7658848        0.1693323932E-01   67.20%  47.932         0.21950E-04        46.858    %
 lbfgs> steps:   9763    -169.7658196        0.2246890284E-01   67.27%  47.967         0.70649E-04        46.809    %
 lbfgs> steps:   9764    -169.7658334        0.1960169435E-01   67.29%  47.967         0.17671E-04        46.807    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9765    -169.7658931        0.2932067808E-01   67.30%  47.952         0.10068E-03        46.816    %
 lbfgs> steps:   9766    -169.7659311        0.2054249555E-01   67.27%  47.929         0.23038E-04        46.817    %
 lbfgs> steps:   9767    -169.7659348        0.2402362409E-01   67.21%  47.895         0.48960E-04        46.834    %
 lbfgs> steps:   9768    -169.7659356        0.1525320351E-01   67.24%  47.903         0.23345E-04        46.829    %
 lbfgs> steps:   9769    -169.7659099        0.2004837571E-01   67.29%  47.932         0.33125E-04        46.824    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9770    -169.7659273        0.1251459386E-01   67.27%  47.922         0.14691E-04        46.829    %
 lbfgs> steps:   9771    -169.7659353        0.1502244353E-01   67.27%  47.926         0.16063E-04        46.843    %
 lbfgs> steps:   9772    -169.7659322        0.1126062203E-01   67.29%  47.938         0.11585E-04        46.844    %
 lbfgs> steps:   9773    -169.7659175        0.1468282053E-01   67.38%  47.993         0.33272E-04        46.863    %
 lbfgs> steps:   9774    -169.7659064        0.1579018488E-01   67.45%  48.045         0.28658E-04        46.889    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9775    -169.7658251        0.2189978459E-01   67.82%  48.302         0.13666E-03        47.028    %
tangent vector problem for image        2 WMINUS and WPLUS=    0.1705302566E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9776    -169.7658386        0.2547125011E-01   67.69%  48.219         0.53779E-04        46.993    %
 lbfgs> steps:   9777    -169.7657877        0.4206802953E-01   67.16%  47.888         0.19336E-03        46.859    %
tangent vector problem for image        6 WMINUS and WPLUS=    0.1421085472E-12    0.8526512829E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9778    -169.7658520        0.3024507906E-01   67.06%  47.814         0.41774E-04        46.834    %
 lbfgs> steps:   9779    -169.7658719        0.2187648870E-01   66.90%  47.692         0.67881E-04        46.797    %
tangent vector problem for image      491 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9780    -169.7658838        0.1852236115E-01   67.03%  47.766         0.49390E-04        46.793    %
 lbfgs> steps:   9781    -169.7658845        0.1414146210E-01   67.18%  47.865         0.55712E-04        46.805    %
 lbfgs> steps:   9782    -169.7658394        0.2384932918E-01   67.43%  48.036         0.92901E-04        46.878    %
 lbfgs> steps:   9783    -169.7658192        0.3341278258E-01   67.27%  47.942         0.71201E-04        46.857    %
 lbfgs> steps:   9784    -169.7658644        0.1850670795E-01   67.12%  47.838         0.55316E-04        46.818    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9785    -169.7658465        0.2249366704E-01   67.21%  47.887         0.40915E-04        46.811    %
 lbfgs> steps:   9786    -169.7658602        0.1077725872E-01   67.21%  47.887         0.11254E-04        46.816    %
 lbfgs> steps:   9787    -169.7657897        0.3430700521E-01   67.35%  47.988         0.55349E-04        46.869    %
 lbfgs> steps:   9788    -169.7658460        0.1437039400E-01   67.26%  47.926         0.33537E-04        46.832    %
 lbfgs> steps:   9789    -169.7658265        0.1952164115E-01   67.27%  47.932         0.14544E-04        46.826    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9790    -169.7658365        0.1005516173E-01   67.28%  47.936         0.69833E-05        46.832    %
 lbfgs> steps:   9791    -169.7658137        0.2448856489E-01   67.34%  47.981         0.24606E-04        46.862    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.1705302566E-12    0.2273736754E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9792    -169.7658279        0.1257121675E-01   67.31%  47.958         0.13826E-04        46.845    %
 lbfgs> steps:   9793    -169.7658140        0.1386662735E-01   67.31%  47.962         0.91937E-05        46.844    %
tangent vector problem for image        7 WMINUS and WPLUS=    0.2842170943E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9794    -169.7658132        0.9968060950E-02   67.32%  47.971         0.52551E-05        46.850    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9795    -169.7657011        0.3450952666E-01   67.49%  48.101         0.68737E-04        46.932    %
 lbfgs> steps:   9796    -169.7657762        0.1685433440E-01   67.39%  48.020         0.41185E-04        46.879    %
 lbfgs> steps:   9797    -169.7657482        0.2028659673E-01   67.35%  47.992         0.19990E-04        46.858    %
 lbfgs> steps:   9798    -169.7657625        0.1071777862E-01   67.36%  48.002         0.81824E-05        46.865    %
 lbfgs> steps:   9799    -169.7656276        0.4690106951E-01   67.51%  48.118         0.60714E-04        46.947    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9800    -169.7657520        0.1631013318E-01   67.40%  48.030         0.46478E-04        46.885    %
 rwg> NEB coordinates were saved to xyz file "neb.9800.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9800"
 lbfgs> steps:   9801    -169.7657303        0.2408259141E-01   67.37%  48.010         0.17039E-04        50.289    %
 lbfgs> steps:   9802    -169.7657380        0.1877245313E-01   67.37%  48.017         0.62610E-05        50.271    %
 lbfgs> steps:   9803    -169.7655147        0.5909936432E-01   67.44%  48.132         0.69757E-04        50.101    %
 lbfgs> steps:   9804    -169.7656937        0.2507010923E-01   67.33%  48.048         0.49303E-04        50.050    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9805    -169.7656041        0.2734868770E-01   67.17%  47.991         0.44850E-04        49.798    %
 lbfgs> steps:   9806    -169.7655635        0.2559657318E-01   67.11%  47.987         0.21176E-04        49.604    %
 lbfgs> steps:   9807    -169.7648088        0.5057070424E-01   67.29%  48.000         0.32476E-03        49.287    %
 lbfgs> steps:   9808    -169.7650659        0.2335312568E-01   67.02%  47.927         0.10987E-03        48.540    %
 lbfgs> steps:   9809    -169.7651430        0.2127807400E-01   66.95%  47.935         0.47843E-04        48.505    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9810    -169.7651265        0.1521984428E-01   66.97%  47.934         0.12305E-04        48.461    %
 lbfgs> steps:   9811    -169.7650193        0.2521372464E-01   67.09%  47.955         0.48556E-04        48.312    %
 lbfgs> steps:   9812    -169.7650306        0.2090015086E-01   67.06%  47.948         0.21480E-04        48.299    %
 lbfgs> steps:   9813    -169.7649643        0.1880949478E-01   66.99%  47.942         0.10051E-03        48.440    %
 lbfgs> steps:   9814    -169.7648633        0.2128066387E-01   67.09%  47.937         0.50749E-04        48.156    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9815    -169.7648302        0.1749949245E-01   67.14%  47.935         0.34939E-04        48.006    %
 lbfgs> steps:   9816    -169.7647249        0.1718861566E-01   67.25%  47.942         0.53739E-04        47.921    %
 lbfgs> steps:   9817    -169.7646431        0.1375723213E-01   67.31%  47.946         0.35358E-04        47.898    %
 lbfgs> steps:   9818    -169.7644727        0.1928291618E-01   67.41%  47.965         0.70332E-04        47.817    %
 lbfgs> steps:   9819    -169.7643685        0.1620398899E-01   67.47%  47.975         0.44512E-04        47.797    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9820    -169.7638784        0.2252682833E-01   67.78%  48.040         0.20029E-03        47.894    %
 lbfgs> steps:   9821    -169.7640496        0.1914545339E-01   67.61%  48.016         0.76920E-04        47.774    %
 lbfgs> steps:   9822    -169.7644855        0.2070566042E-01   67.28%  47.973         0.19384E-03        47.778    %
 lbfgs> steps:   9823    -169.7642738        0.1890954326E-01   67.38%  47.984         0.83461E-04        47.681    %
 lbfgs> steps:   9824    -169.7641202        0.1310639334E-01   67.46%  48.000         0.63079E-04        47.666    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9825    -169.7636732        0.2555078691E-01   67.72%  48.054         0.17013E-03        47.721    %
 lbfgs> steps:   9826    -169.7639445        0.2250184703E-01   67.50%  48.017         0.11924E-03        47.637    %
 lbfgs> steps:   9827    -169.7641042        0.2989950889E-01   67.31%  47.982         0.10053E-03        47.675    %
 lbfgs> steps:   9828    -169.7640878        0.1660673189E-01   67.32%  47.979         0.19847E-04        47.655    %
 lbfgs> steps:   9829    -169.7637237        0.3638859241E-01   67.50%  48.014         0.12137E-03        47.600    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9830    -169.7640019        0.1802502461E-01   67.33%  47.980         0.97235E-04        47.637    %
 lbfgs> steps:   9831    -169.7640370        0.2307036842E-01   67.28%  47.970         0.31143E-04        47.668    %
 lbfgs> steps:   9832    -169.7640143        0.1263852239E-01   67.30%  47.971         0.16260E-04        47.645    %
 lbfgs> steps:   9833    -169.7637338        0.3372708187E-01   67.46%  48.002         0.97620E-04        47.581    %
 lbfgs> steps:   9834    -169.7639216        0.1530947461E-01   67.35%  47.979         0.63801E-04        47.605    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9835    -169.7639541        0.1940561235E-01   67.32%  47.978         0.28528E-04        47.631    %
 lbfgs> steps:   9836    -169.7639351        0.1359375895E-01   67.33%  47.979         0.10350E-04        47.616    %
 lbfgs> steps:   9837    -169.7637106        0.3024608270E-01   67.44%  48.005         0.75153E-04        47.566    %
 lbfgs> steps:   9838    -169.7638405        0.1577482418E-01   67.36%  47.988         0.48257E-04        47.580    %
 lbfgs> steps:   9839    -169.7638686        0.1763986982E-01   67.32%  47.989         0.37287E-04        47.615    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9840    -169.7638354        0.1353243829E-01   67.33%  47.990         0.12328E-04        47.601    %
 lbfgs> steps:   9841    -169.7634640        0.3015501606E-01   67.44%  48.029         0.11362E-03        47.513    %
tangent vector problem for image      496 WMINUS and WPLUS=    0.3126388037E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9842    -169.7635272        0.2027539574E-01   67.37%  48.017         0.39070E-04        47.540    %
 lbfgs> steps:   9843    -169.7633471        0.2760508215E-01   67.23%  48.017         0.14517E-03        47.684    %
 lbfgs> steps:   9844    -169.7633041        0.1600810202E-01   67.30%  48.010         0.56331E-04        47.569    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9845    -169.7630421        0.6203812579E-01   67.63%  48.024         0.27200E-03        47.586    %
 lbfgs> steps:   9846    -169.7632713        0.2143588136E-01   67.39%  47.991         0.18006E-03        47.459    %
 lbfgs> steps:   9847    -169.7631811        0.2839199061E-01   67.29%  47.991         0.96504E-04        47.535    %
 lbfgs> steps:   9848    -169.7632155        0.1436182780E-01   67.33%  47.980         0.43191E-04        47.475    %
 lbfgs> steps:   9849    -169.7632176        0.2101544485E-01   67.40%  47.990         0.51303E-04        47.448    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9850    -169.7632115        0.1191079300E-01   67.36%  47.984         0.28807E-04        47.458    %
 lbfgs> steps:   9851    -169.7632040        0.1373761252E-01   67.36%  47.993         0.10498E-04        47.466    %
 lbfgs> steps:   9852    -169.7632012        0.1384894228E-01   67.39%  48.005         0.14249E-04        47.466    %
 lbfgs> steps:   9853    -169.7628691        0.4401600113E-01   67.98%  48.389         0.31418E-03        47.763    %
 lbfgs> steps:   9854    -169.7630164        0.3856144777E-01   67.64%  48.211         0.21879E-03        47.577    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9855    -169.7631211        0.1794583618E-01   67.50%  48.110         0.68491E-04        47.533    %
 lbfgs> steps:   9856    -169.7631141        0.1311391339E-01   67.53%  48.125         0.17486E-04        47.535    %
 lbfgs> steps:   9857    -169.7630993        0.1377381606E-01   67.59%  48.158         0.26685E-04        47.542    %
 lbfgs> steps:   9858    -169.7630743        0.1274419427E-01   67.67%  48.212         0.37155E-04        47.563    %
 lbfgs> steps:   9859    -169.7629869        0.1878657071E-01   67.91%  48.374         0.10195E-03        47.666    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9860    -169.7629808        0.2906588022E-01   67.88%  48.350         0.50391E-04        47.641    %
 lbfgs> steps:   9861    -169.7630334        0.3048618809E-01   67.59%  48.179         0.13383E-03        47.596    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      489 WMINUS and WPLUS=    0.1421085472E-12    0.1989519660E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9862    -169.7628506        0.5227016201E-01   67.59%  48.173         0.61845E-04        47.602    %
tangent vector problem for image      487 WMINUS and WPLUS=    0.3126388037E-12    0.1705302566E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9863    -169.7630565        0.1592919605E-01   67.56%  48.146         0.47222E-04        47.577    %
 lbfgs> steps:   9864    -169.7629903        0.3292719968E-01   67.73%  48.247         0.78117E-04        47.596    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9865    -169.7630436        0.1541326035E-01   67.60%  48.171         0.54916E-04        47.576    %
 lbfgs> steps:   9866    -169.7630108        0.2521934822E-01   67.61%  48.177         0.18232E-04        47.583    %
 lbfgs> steps:   9867    -169.7630317        0.1264147440E-01   67.61%  48.174         0.97788E-05        47.577    %
 lbfgs> steps:   9868    -169.7629904        0.3064319715E-01   67.69%  48.220         0.40181E-04        47.587    %
 lbfgs> steps:   9869    -169.7630227        0.1293693994E-01   67.64%  48.188         0.27155E-04        47.579    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9870    -169.7630039        0.1805208530E-01   67.63%  48.187         0.11967E-04        47.584    %
 lbfgs> steps:   9871    -169.7630088        0.1136183019E-01   67.64%  48.192         0.64826E-05        47.584    %
 lbfgs> steps:   9872    -169.7629888        0.2247681755E-01   67.70%  48.225         0.26940E-04        47.595    %
 lbfgs> steps:   9873    -169.7629923        0.1187026119E-01   67.67%  48.208         0.14284E-04        47.592    %
tangent vector problem for image      495 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9874    -169.7629697        0.1532279939E-01   67.67%  48.208         0.13694E-04        47.598    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9875    -169.7629618        0.1254539183E-01   67.68%  48.214         0.63718E-05        47.602    %
 lbfgs> steps:   9876    -169.7626785        0.3733667979E-01   67.87%  48.352         0.12554E-03        47.707    %
 lbfgs> steps:   9877    -169.7628375        0.1526948541E-01   67.73%  48.251         0.71114E-04        47.642    %
 lbfgs> steps:   9878    -169.7628201        0.2251282080E-01   67.69%  48.225         0.27512E-04        47.628    %
 lbfgs> steps:   9879    -169.7628315        0.1438333881E-01   67.70%  48.227         0.72640E-05        47.627    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9880    -169.7627514        0.3180481167E-01   67.78%  48.283         0.44924E-04        47.654    %
 lbfgs> steps:   9881    -169.7628098        0.1373617990E-01   67.71%  48.236         0.35704E-04        47.628    %
 lbfgs> steps:   9882    -169.7628019        0.2129976503E-01   67.71%  48.234         0.16618E-04        47.628    %
 lbfgs> steps:   9883    -169.7628089        0.1274274522E-01   67.71%  48.232         0.62812E-05        47.625    %
 lbfgs> steps:   9884    -169.7627688        0.2803988190E-01   67.75%  48.258         0.27583E-04        47.635    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9885    -169.7628025        0.1165720224E-01   67.72%  48.240         0.22279E-04        47.626    %
 lbfgs> steps:   9886    -169.7627981        0.1732962800E-01   67.72%  48.244         0.12361E-04        47.628    %
 lbfgs> steps:   9887    -169.7627998        0.1075877329E-01   67.72%  48.245         0.51320E-05        47.628    %
 lbfgs> steps:   9888    -169.7627903        0.1705835595E-01   67.74%  48.257         0.11867E-04        47.633    %
 lbfgs> steps:   9889    -169.7627936        0.9776151964E-02   67.73%  48.255         0.80742E-05        47.631    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9890    -169.7627900        0.1063437731E-01   67.74%  48.263         0.78277E-05        47.636    %
 lbfgs> steps:   9891    -169.7627813        0.1172145909E-01   67.76%  48.280         0.97692E-05        47.644    %
 lbfgs> steps:   9892    -169.7624592        0.3365236383E-01   68.17%  48.703         0.22243E-03        47.912    %
 lbfgs> steps:   9893    -169.7626742        0.2293851829E-01   67.92%  48.425         0.15103E-03        47.717    %
 lbfgs> steps:   9894    -169.7625738        0.5544402805E-01   67.58%  48.143         0.18052E-03        47.599    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9895    -169.7627433        0.2055777254E-01   67.65%  48.194         0.49433E-04        47.607    %
 lbfgs> steps:   9896    -169.7625181        0.4324373023E-01   67.95%  48.459         0.17068E-03        47.731    %
 lbfgs> steps:   9897    -169.7627075        0.1594251759E-01   67.71%  48.237         0.12693E-03        47.612    %
 lbfgs> steps:   9898    -169.7626070        0.3654463873E-01   67.75%  48.275         0.38182E-04        47.627    %
 lbfgs> steps:   9899    -169.7626817        0.1425069303E-01   67.74%  48.260         0.18551E-04        47.619    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9900    -169.7625624        0.3960193986E-01   67.84%  48.351         0.58207E-04        47.665    %
 rwg> NEB coordinates were saved to xyz file "neb.9900.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.9900"
 lbfgs> steps:   9901    -169.7626561        0.2701548888E-01   67.77%  48.291         0.35044E-04        54.114    %
 lbfgs> steps:   9902    -169.7625948        0.3877208850E-01   67.71%  48.263         0.28085E-04        53.958    %
 lbfgs> steps:   9903    -169.7625977        0.3565384108E-01   67.67%  48.246         0.12603E-04        53.852    %
tangent vector problem for image        7 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image       14 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9904    -169.7619721        0.7174136305E-01   66.97%  47.906         0.28527E-03        51.949    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9905    -169.7619563        0.4202099169E-01   66.73%  47.605         0.21035E-03        51.674    %
 lbfgs> steps:   9906    -169.7617489        0.4296922596E-01   66.67%  47.375         0.16271E-03        51.325    %
 lbfgs> steps:   9907    -169.7618197        0.2680450920E-01   66.66%  47.360         0.23548E-04        51.166    %
 lbfgs> steps:   9908    -169.7618944        0.3657940087E-01   66.66%  47.459         0.92605E-04        50.763    %
 lbfgs> steps:   9909    -169.7618916        0.2663144163E-01   66.65%  47.405         0.51921E-04        50.505    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9910    -169.7618470        0.3042064334E-01   66.66%  47.395         0.14487E-03        50.599    %
 lbfgs> steps:   9911    -169.7618057        0.2993895391E-01   66.67%  47.347         0.56899E-04        50.427    %
tangent vector problem for image        9 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9912    -169.7618073        0.2569693880E-01   66.69%  47.321         0.30911E-04        50.216    %
 lbfgs> steps:   9913    -169.7617433        0.2669170407E-01   66.74%  47.263         0.10862E-03        49.657    %
 lbfgs> steps:   9914    -169.7616954        0.2642662012E-01   66.80%  47.230         0.92863E-04        49.398    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9915    -169.7616566        0.2431885272E-01   66.86%  47.205         0.10890E-03        49.201    %
 lbfgs> steps:   9916    -169.7616798        0.2286728244E-01   66.90%  47.217         0.66808E-04        49.126    %
tangent vector problem for image        2 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9917    -169.7617347        0.2258214004E-01   66.92%  47.259         0.52458E-04        49.127    %
 lbfgs> steps:   9918    -169.7618009        0.2839929137E-01   66.93%  47.347         0.77462E-04        49.163    %
 lbfgs> steps:   9919    -169.7618901        0.2327381212E-01   66.88%  47.398         0.61339E-04        49.241    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9920    -169.7619749        0.2541530456E-01   66.82%  47.451         0.87442E-04        49.406    %
 lbfgs> steps:   9921    -169.7620376        0.2454606514E-01   66.78%  47.472         0.60802E-04        49.516    %
 lbfgs> steps:   9922    -169.7620466        0.2007834418E-01   66.81%  47.431         0.44370E-04        49.468    %
 lbfgs> steps:   9923    -169.7620485        0.1952360785E-01   66.85%  47.420         0.35394E-04        49.431    %
 lbfgs> steps:   9924    -169.7620454        0.1561277265E-01   66.89%  47.418         0.27926E-04        49.396    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9925    -169.7620586        0.1708079041E-01   66.94%  47.452         0.25585E-04        49.404    %
tangent vector problem for image        3 WMINUS and WPLUS=    0.1421085472E-12     0.000000000     EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9926    -169.7620745        0.1560278412E-01   66.97%  47.486         0.18102E-04        49.424    %
 lbfgs> steps:   9927    -169.7621117        0.2044154920E-01   67.10%  47.623         0.67044E-04        49.514    %
 lbfgs> steps:   9928    -169.7621354        0.1846399493E-01   67.14%  47.668         0.26550E-04        49.554    %
 lbfgs> steps:   9929    -169.7621637        0.1979507637E-01   67.21%  47.772         0.54284E-04        49.640    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9930    -169.7621819        0.1991793302E-01   67.28%  47.868         0.52820E-04        49.728    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1989519660E-12    0.3694822226E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9931    -169.7621934        0.1627951511E-01   67.31%  47.888         0.18006E-04        49.741    %
 lbfgs> steps:   9932    -169.7621798        0.2855389035E-01   67.44%  48.044         0.86961E-04        49.859    %
 lbfgs> steps:   9933    -169.7621809        0.2145257773E-01   67.35%  47.924         0.59866E-04        49.745    %
 lbfgs> steps:   9934    -169.7621809        0.1949841263E-01   67.32%  47.878         0.27463E-04        49.702    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9935    -169.7621882        0.1454814423E-01   67.33%  47.885         0.94776E-05        49.706    %
 lbfgs> steps:   9936    -169.7621089        0.3922381110E-01   67.47%  48.062         0.10080E-03        49.842    %
 lbfgs> steps:   9937    -169.7621784        0.2012438677E-01   67.38%  47.935         0.65775E-04        49.729    %
 lbfgs> steps:   9938    -169.7621516        0.2555651613E-01   67.34%  47.887         0.35053E-04        49.678    %
tangent vector problem for image      486 WMINUS and WPLUS=    0.1136868377E-12    0.8526512829E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9939    -169.7621695        0.1469547225E-01   67.35%  47.894         0.11345E-04        49.683    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9940    -169.7620134        0.4898586485E-01   67.45%  48.033         0.85489E-04        49.799    %
 lbfgs> steps:   9941    -169.7621624        0.1830018739E-01   67.37%  47.928         0.62646E-04        49.705    %
tangent vector problem for image      489 WMINUS and WPLUS=    0.1136868377E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9942    -169.7621448        0.2044734506E-01   67.35%  47.903         0.23203E-04        49.675    %
 lbfgs> steps:   9943    -169.7621533        0.1332525536E-01   67.36%  47.914         0.93856E-05        49.685    %
 lbfgs> steps:   9944    -169.7620581        0.3993628399E-01   67.44%  48.017         0.66488E-04        49.768    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9945    -169.7621417        0.1776091222E-01   67.38%  47.948         0.43474E-04        49.704    %
 lbfgs> steps:   9946    -169.7621108        0.2184942711E-01   67.36%  47.921         0.32525E-04        49.660    %
 lbfgs> steps:   9947    -169.7621205        0.1324897599E-01   67.37%  47.932         0.11239E-04        49.669    %
 lbfgs> steps:   9948    -169.7620341        0.3653601398E-01   67.42%  48.019         0.62979E-04        49.734    %
 lbfgs> steps:   9949    -169.7620928        0.1847903909E-01   67.38%  47.962         0.37298E-04        49.676    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9950    -169.7620461        0.2216647574E-01   67.35%  47.931         0.36952E-04        49.617    %
 lbfgs> steps:   9951    -169.7620617        0.1203057319E-01   67.36%  47.944         0.14503E-04        49.633    %
 lbfgs> steps:   9952    -169.7620297        0.2871963679E-01   67.41%  48.011         0.47999E-04        49.698    %
 lbfgs> steps:   9953    -169.7620456        0.1583374043E-01   67.37%  47.972         0.27581E-04        49.650    %
tangent vector problem for image      500 WMINUS and WPLUS=     0.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9954    -169.7620166        0.1842393678E-01   67.37%  47.961         0.23082E-04        49.619    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9955    -169.7620234        0.1149337834E-01   67.37%  47.970         0.97943E-05        49.631    %
tangent vector problem for image        5 WMINUS and WPLUS=    0.1421085472E-12    0.5684341886E-13 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9956    -169.7620140        0.2032960700E-01   67.41%  48.012         0.30597E-04        49.671    %
 lbfgs> steps:   9957    -169.7620048        0.1485640146E-01   67.40%  48.005         0.12102E-04        49.656    %
 lbfgs> steps:   9958    -169.7619183        0.1967903255E-01   67.42%  48.024         0.55356E-04        49.627    %
tangent vector problem for image      488 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
tangent vector problem for image      489 WMINUS and WPLUS=     0.000000000         1.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9959    -169.7618882        0.1800451371E-01   67.44%  48.043         0.28750E-04        49.635    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9960    -169.7618244        0.1431663490E-01   67.47%  48.086         0.58611E-04        49.661    %
 lbfgs> steps:   9961    -169.7617468        0.1353689235E-01   67.50%  48.128         0.55973E-04        49.672    %
 lbfgs> steps:   9962    -169.7614343        0.2069233223E-01   67.62%  48.308         0.20992E-03        49.726    %
 lbfgs> steps:   9963    -169.7615748        0.2158971789E-01   67.61%  48.229         0.94436E-04        49.683    %
 lbfgs> steps:   9964    -169.7616501        0.2164686818E-01   67.57%  48.166         0.68866E-04        49.641    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9965    -169.7617263        0.2086184904E-01   67.52%  48.106         0.73625E-04        49.603    %
 lbfgs> steps:   9966    -169.7617101        0.1868591312E-01   67.51%  48.098         0.23074E-04        49.580    %
 lbfgs> steps:   9967    -169.7616766        0.1451886563E-01   67.53%  48.117         0.34297E-04        49.592    %
 lbfgs> steps:   9968    -169.7615579        0.1739436905E-01   67.59%  48.188         0.93908E-04        49.625    %
 lbfgs> steps:   9969    -169.7615574        0.1262534219E-01   67.59%  48.179         0.15250E-04        49.611    %
tangent vector problem for image      493 WMINUS and WPLUS=    0.1705302566E-12    0.2842170943E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9970    -169.7615276        0.1375429744E-01   67.61%  48.190         0.23523E-04        49.603    %
 lbfgs> steps:   9971    -169.7612624        0.2969125494E-01   67.71%  48.297         0.16113E-03        49.583    %
 lbfgs> steps:   9972    -169.7613194        0.2734921488E-01   67.64%  48.239         0.10710E-03        49.483    %
 lbfgs> steps:   9973    -169.7612967        0.2932234937E-01   67.64%  48.227         0.45284E-04        49.428    %
 lbfgs> steps:   9974    -169.7613597        0.2153751275E-01   67.63%  48.208         0.42063E-04        49.462    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9975    -169.7613116        0.2649764936E-01   67.66%  48.224         0.54698E-04        49.488    %
tangent vector problem for image        4 WMINUS and WPLUS=    0.1705302566E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
tangent vector problem for image        5 WMINUS and WPLUS=    0.1705302566E-12    0.3126388037E-12 EL,EM,ER=    -173.9284266        -173.9284266        -173.9284266    
 lbfgs> steps:   9976    -169.7613394        0.1581266137E-01   67.64%  48.201         0.27870E-04        49.454    %
 lbfgs> steps:   9977    -169.7613410        0.1975133537E-01   67.63%  48.191         0.21759E-04        49.436    %
 lbfgs> steps:   9978    -169.7613332        0.1592723064E-01   67.63%  48.190         0.15733E-04        49.436    %
 lbfgs> steps:   9979    -169.7612772        0.2069633836E-01   67.64%  48.207         0.63984E-04        49.443    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9980    -169.7612849        0.1421934324E-01   67.62%  48.194         0.17158E-04        49.422    %
 lbfgs> steps:   9981    -169.7612871        0.1793333947E-01   67.62%  48.192         0.21433E-04        49.410    %
 lbfgs> steps:   9982    -169.7612812        0.1526086800E-01   67.62%  48.195         0.12974E-04        49.406    %
 lbfgs> steps:   9983    -169.7612176        0.2324124669E-01   67.61%  48.236         0.80372E-04        49.388    %
 lbfgs> steps:   9984    -169.7612400        0.1548864169E-01   67.61%  48.217         0.19450E-04        49.395    %
tangent vector problem for image      490 WMINUS and WPLUS=    0.1136868377E-12    0.1136868377E-12 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9985    -169.7612573        0.2202598811E-01   67.64%  48.199         0.50972E-04        49.425    %
 lbfgs> steps:   9986    -169.7612633        0.1648600718E-01   67.64%  48.197         0.93918E-05        49.425    %
 lbfgs> steps:   9987    -169.7612488        0.1828162002E-01   67.64%  48.201         0.21668E-04        49.426    %
 lbfgs> steps:   9988    -169.7612534        0.1444318018E-01   67.64%  48.194         0.20659E-04        49.431    %
 lbfgs> steps:   9989    -169.7612526        0.1845474718E-01   67.65%  48.202         0.27576E-04        49.444    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9990    -169.7612526        0.1114815010E-01   67.65%  48.201         0.10389E-04        49.441    %
tangent vector problem for image      498 WMINUS and WPLUS=    0.8526512829E-13    0.5684341886E-13 EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9991    -169.7612460        0.1439692077E-01   67.66%  48.213         0.14482E-04        49.444    %
 lbfgs> steps:   9992    -169.7612453        0.1147404443E-01   67.67%  48.218         0.49903E-05        49.447    %
 lbfgs> steps:   9993    -169.7612328        0.1650486102E-01   67.71%  48.253         0.25517E-04        49.463    %
tangent vector problem for image      492 WMINUS and WPLUS=     1.000000000         0.000000000     EL,EM,ER=    -173.2523784        -173.2523784        -173.2523784    
 lbfgs> steps:   9994    -169.7612232        0.1493579142E-01   67.72%  48.268         0.15530E-04        49.466    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:   9995    -169.7611754        0.1966318936E-01   67.77%  48.328         0.56735E-04        49.475    %
 lbfgs> steps:   9996    -169.7611792        0.1599224882E-01   67.77%  48.321         0.10045E-04        49.469    %
 lbfgs> steps:   9997    -169.7611741        0.1364758060E-01   67.77%  48.325         0.96790E-05        49.467    %
 lbfgs> steps:   9998    -169.7611617        0.1194440511E-01   67.79%  48.339         0.15457E-04        49.467    %
 lbfgs> steps:   9999    -169.7610994        0.1747864009E-01   67.85%  48.406         0.60586E-04        49.467    %
 lbfgs> Increasing DNEB force constant to      5.000000000    
 lbfgs> steps:  10000    -169.7611067        0.1433105326E-01   67.85%  48.397         0.14394E-04        49.464    %
 lbfgs> Final DNEB force constant      5.000000000    
 newneb> mean image separation is       0.0966
 newneb> NEB k is       5.0000 for gap        1 separation=      0.0033 scaled by       0.1402
 newneb> NEB k is       5.0000 for gap        2 separation=      0.0032 scaled by       0.1403
 newneb> NEB k is       5.0000 for gap        3 separation=      0.0031 scaled by       0.1404
 newneb> NEB k is       5.0000 for gap        4 separation=      0.0030 scaled by       0.1405
 newneb> NEB k is       5.0000 for gap        5 separation=      0.0029 scaled by       0.1406
 newneb> NEB k is       5.0000 for gap        6 separation=      0.0028 scaled by       0.1407
 newneb> NEB k is       5.0000 for gap        7 separation=      0.0026 scaled by       0.1408
 newneb> NEB k is       5.0000 for gap        8 separation=      0.0024 scaled by       0.1409
 newneb> NEB k is       5.0000 for gap        9 separation=      0.0022 scaled by       0.1410
 newneb> NEB k is       5.0000 for gap       10 separation=      0.0021 scaled by       0.1412
 newneb> NEB k is       5.0000 for gap       11 separation=      0.0019 scaled by       0.1413
 newneb> NEB k is       5.0000 for gap       12 separation=      0.0018 scaled by       0.1414
 newneb> NEB k is       5.0000 for gap       13 separation=      0.0018 scaled by       0.1416
 newneb> NEB k is       5.0000 for gap       14 separation=      0.0018 scaled by       0.1417
 newneb> NEB k is       5.0000 for gap       15 separation=      0.0018 scaled by       0.1419
 newneb> NEB k is       5.0000 for gap       16 separation=      0.0020 scaled by       0.1420
 newneb> NEB k is       5.0000 for gap       17 separation=      0.0026 scaled by       0.1422
 newneb> NEB k is       5.0000 for gap       18 separation=      0.0044 scaled by       0.1424
 newneb> NEB k is       5.0000 for gap       19 separation=      0.0040 scaled by       0.2651
 newneb> NEB k is       5.0000 for gap       20 separation=      0.0037 scaled by       0.4648
 newneb> NEB k is       5.0000 for gap       21 separation=      0.0037 scaled by       0.5916
 newneb> NEB k is       5.0000 for gap       22 separation=      0.0050 scaled by       0.6755
 newneb> NEB k is       5.0000 for gap       23 separation=      0.0063 scaled by       0.7348
 newneb> NEB k is       5.0000 for gap       24 separation=      0.0070 scaled by       0.7792
 newneb> NEB k is       5.0000 for gap       25 separation=      0.0106 scaled by       0.8137
 newneb> NEB k is       5.0000 for gap       26 separation=      0.0127 scaled by       0.8416
 newneb> NEB k is       5.0000 for gap       27 separation=      0.0143 scaled by       0.8646
 newneb> NEB k is       5.0000 for gap       28 separation=      0.0197 scaled by       0.8842
 newneb> NEB k is       5.0000 for gap       29 separation=      0.0241 scaled by       0.9012
 newneb> NEB k is       5.0000 for gap       30 separation=      0.0291 scaled by       0.9162
 newneb> NEB k is       5.0000 for gap       31 separation=      0.0365 scaled by       0.9298
 newneb> NEB k is       5.0000 for gap       32 separation=      0.0430 scaled by       0.9421
 newneb> NEB k is       5.0000 for gap       33 separation=      0.0493 scaled by       0.9536
 newneb> NEB k is       5.0000 for gap       34 separation=      0.0549 scaled by       0.9645
 newneb> NEB k is       5.0000 for gap       35 separation=      0.0614 scaled by       0.9749
 newneb> NEB k is       5.0000 for gap       36 separation=      0.0669 scaled by       0.9850
 newneb> NEB k is       5.0000 for gap       37 separation=      0.0720 scaled by       0.9950
 newneb> NEB k is       5.0000 for gap       38 separation=      0.0761 scaled by       1.0050
 newneb> NEB k is       5.0000 for gap       39 separation=      0.0797 scaled by       1.0152
 newneb> NEB k is       5.0000 for gap       40 separation=      0.0823 scaled by       1.0258
 newneb> NEB k is       5.0000 for gap       41 separation=      0.0844 scaled by       1.0350
 newneb> NEB k is       5.0000 for gap       42 separation=      0.0862 scaled by       1.0411
 newneb> NEB k is       5.0000 for gap       43 separation=      0.0876 scaled by       1.0461
 newneb> NEB k is       5.0000 for gap       44 separation=      0.0885 scaled by       1.0520
 newneb> NEB k is       5.0000 for gap       45 separation=      0.0894 scaled by       1.0593
 newneb> NEB k is       5.0000 for gap       46 separation=      0.0891 scaled by       1.0683
 newneb> NEB k is       5.0000 for gap       47 separation=      0.0886 scaled by       1.0796
 newneb> NEB k is       5.0000 for gap       48 separation=      0.0877 scaled by       1.0940
 newneb> NEB k is       5.0000 for gap       49 separation=      0.0866 scaled by       1.1129
 newneb> NEB k is       5.0000 for gap       50 separation=      0.0853 scaled by       1.1387
 newneb> NEB k is       5.0000 for gap       51 separation=      0.0823 scaled by       1.1751
 newneb> NEB k is       5.0000 for gap       52 separation=      0.0784 scaled by       1.2297
 newneb> NEB k is       5.0000 for gap       53 separation=      0.0721 scaled by       1.3187
 newneb> NEB k is       5.0000 for gap       54 separation=      0.0629 scaled by       1.4846
 newneb> NEB k is       5.0000 for gap       55 separation=      0.0486 scaled by       1.8856
 newneb> NEB k is       5.0000 for gap       56 separation=      0.0226 scaled by       3.9656
 newneb> NEB k is       5.0000 for gap       57 separation=      0.0225 scaled by       3.8987
 newneb> NEB k is       5.0000 for gap       58 separation=      0.0499 scaled by       1.7192
 newneb> NEB k is       5.0000 for gap       59 separation=      0.0672 scaled by       1.2504
 newneb> NEB k is       5.0000 for gap       60 separation=      0.0820 scaled by       1.0050
 newneb> NEB k is       5.0000 for gap       61 separation=      0.1001 scaled by       0.8107
 newneb> NEB k is       5.0000 for gap       62 separation=      0.1337 scaled by       0.6030
 newneb> NEB k is       5.0000 for gap       63 separation=      0.2420 scaled by       0.3348
 newneb> NEB k is       5.0000 for gap       64 separation=      0.2371 scaled by       0.3468
 newneb> NEB k is       5.0000 for gap       65 separation=      0.1234 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap       66 separation=      0.0888 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap       67 separation=      0.0682 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap       68 separation=      0.0540 scaled by       1.4772
 newneb> NEB k is       5.0000 for gap       69 separation=      0.0298 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap       70 separation=      0.0341 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap       71 separation=      0.1319 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap       72 separation=      0.1909 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap       73 separation=      0.1186 scaled by       0.6862
 newneb> NEB k is       5.0000 for gap       74 separation=      0.0996 scaled by       0.8062
 newneb> NEB k is       5.0000 for gap       75 separation=      0.0862 scaled by       0.9232
 newneb> NEB k is       5.0000 for gap       76 separation=      0.0720 scaled by       1.0907
 newneb> NEB k is       5.0000 for gap       77 separation=      0.0583 scaled by       1.3225
 newneb> NEB k is       5.0000 for gap       78 separation=      0.0421 scaled by       1.7903
 newneb> NEB k is       5.0000 for gap       79 separation=      0.0184 scaled by       4.0168
 newneb> NEB k is       5.0000 for gap       80 separation=      0.0177 scaled by       4.0711
 newneb> NEB k is       5.0000 for gap       81 separation=      0.0366 scaled by       1.9247
 newneb> NEB k is       5.0000 for gap       82 separation=      0.0457 scaled by       1.5098
 newneb> NEB k is       5.0000 for gap       83 separation=      0.0506 scaled by       1.3374
 newneb> NEB k is       5.0000 for gap       84 separation=      0.0537 scaled by       1.2445
 newneb> NEB k is       5.0000 for gap       85 separation=      0.0552 scaled by       1.1872
 newneb> NEB k is       5.0000 for gap       86 separation=      0.0571 scaled by       1.1388
 newneb> NEB k is       5.0000 for gap       87 separation=      0.0594 scaled by       1.0919
 newneb> NEB k is       5.0000 for gap       88 separation=      0.0614 scaled by       1.0523
 newneb> NEB k is       5.0000 for gap       89 separation=      0.0631 scaled by       1.0169
 newneb> NEB k is       5.0000 for gap       90 separation=      0.0646 scaled by       0.9836
 newneb> NEB k is       5.0000 for gap       91 separation=      0.0653 scaled by       0.9638
 newneb> NEB k is       5.0000 for gap       92 separation=      0.0651 scaled by       0.9558
 newneb> NEB k is       5.0000 for gap       93 separation=      0.0652 scaled by       0.9449
 newneb> NEB k is       5.0000 for gap       94 separation=      0.0655 scaled by       0.9293
 newneb> NEB k is       5.0000 for gap       95 separation=      0.0665 scaled by       0.9060
 newneb> NEB k is       5.0000 for gap       96 separation=      0.0685 scaled by       0.8692
 newneb> NEB k is       5.0000 for gap       97 separation=      0.0729 scaled by       0.8062
 newneb> NEB k is       5.0000 for gap       98 separation=      0.0852 scaled by       0.6862
 newneb> NEB k is       5.0000 for gap       99 separation=      0.1339 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      100 separation=      0.0933 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      101 separation=      0.0242 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      102 separation=      0.0210 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap      103 separation=      0.0382 scaled by       1.4772
 newneb> NEB k is       5.0000 for gap      104 separation=      0.0448 scaled by       1.2435
 newneb> NEB k is       5.0000 for gap      105 separation=      0.0481 scaled by       1.1512
 newneb> NEB k is       5.0000 for gap      106 separation=      0.0509 scaled by       1.0849
 newneb> NEB k is       5.0000 for gap      107 separation=      0.0551 scaled by       1.0011
 newneb> NEB k is       5.0000 for gap      108 separation=      0.0605 scaled by       0.9071
 newneb> NEB k is       5.0000 for gap      109 separation=      0.0677 scaled by       0.8091
 newneb> NEB k is       5.0000 for gap      110 separation=      0.0788 scaled by       0.6923
 newneb> NEB k is       5.0000 for gap      111 separation=      0.1014 scaled by       0.5342
 newneb> NEB k is       5.0000 for gap      112 separation=      0.1794 scaled by       0.3006
 newneb> NEB k is       5.0000 for gap      113 separation=      0.1824 scaled by       0.2972
 newneb> NEB k is       5.0000 for gap      114 separation=      0.1024 scaled by       0.5252
 newneb> NEB k is       5.0000 for gap      115 separation=      0.0793 scaled by       0.6783
 newneb> NEB k is       5.0000 for gap      116 separation=      0.0682 scaled by       0.7890
 newneb> NEB k is       5.0000 for gap      117 separation=      0.0615 scaled by       0.8786
 newneb> NEB k is       5.0000 for gap      118 separation=      0.0566 scaled by       0.9600
 newneb> NEB k is       5.0000 for gap      119 separation=      0.0523 scaled by       1.0435
 newneb> NEB k is       5.0000 for gap      120 separation=      0.0478 scaled by       1.1407
 newneb> NEB k is       5.0000 for gap      121 separation=      0.0426 scaled by       1.2722
 newneb> NEB k is       5.0000 for gap      122 separation=      0.0360 scaled by       1.4869
 newneb> NEB k is       5.0000 for gap      123 separation=      0.0270 scaled by       1.9625
 newneb> NEB k is       5.0000 for gap      124 separation=      0.0121 scaled by       4.3182
 newneb> NEB k is       5.0000 for gap      125 separation=      0.0119 scaled by       4.3459
 newneb> NEB k is       5.0000 for gap      126 separation=      0.0250 scaled by       2.0305
 newneb> NEB k is       5.0000 for gap      127 separation=      0.0318 scaled by       1.5798
 newneb> NEB k is       5.0000 for gap      128 separation=      0.0359 scaled by       1.3858
 newneb> NEB k is       5.0000 for gap      129 separation=      0.0388 scaled by       1.2690
 newneb> NEB k is       5.0000 for gap      130 separation=      0.0414 scaled by       1.1875
 newneb> NEB k is       5.0000 for gap      131 separation=      0.0437 scaled by       1.1272
 newneb> NEB k is       5.0000 for gap      132 separation=      0.0459 scaled by       1.0790
 newneb> NEB k is       5.0000 for gap      133 separation=      0.0480 scaled by       1.0377
 newneb> NEB k is       5.0000 for gap      134 separation=      0.0499 scaled by       1.0002
 newneb> NEB k is       5.0000 for gap      135 separation=      0.0517 scaled by       0.9640
 newneb> NEB k is       5.0000 for gap      136 separation=      0.0537 scaled by       0.9271
 newneb> NEB k is       5.0000 for gap      137 separation=      0.0559 scaled by       0.8876
 newneb> NEB k is       5.0000 for gap      138 separation=      0.0587 scaled by       0.8428
 newneb> NEB k is       5.0000 for gap      139 separation=      0.0624 scaled by       0.7892
 newneb> NEB k is       5.0000 for gap      140 separation=      0.0679 scaled by       0.7209
 newneb> NEB k is       5.0000 for gap      141 separation=      0.0777 scaled by       0.6280
 newneb> NEB k is       5.0000 for gap      142 separation=      0.0991 scaled by       0.4912
 newneb> NEB k is       5.0000 for gap      143 separation=      0.1738 scaled by       0.2800
 newneb> NEB k is       5.0000 for gap      144 separation=      0.1733 scaled by       0.2825
 newneb> NEB k is       5.0000 for gap      145 separation=      0.0995 scaled by       0.4978
 newneb> NEB k is       5.0000 for gap      146 separation=      0.0787 scaled by       0.6374
 newneb> NEB k is       5.0000 for gap      147 separation=      0.0693 scaled by       0.7331
 newneb> NEB k is       5.0000 for gap      148 separation=      0.0640 scaled by       0.8045
 newneb> NEB k is       5.0000 for gap      149 separation=      0.0605 scaled by       0.8617
 newneb> NEB k is       5.0000 for gap      150 separation=      0.0579 scaled by       0.9109
 newneb> NEB k is       5.0000 for gap      151 separation=      0.0557 scaled by       0.9561
 newneb> NEB k is       5.0000 for gap      152 separation=      0.0535 scaled by       1.0002
 newneb> NEB k is       5.0000 for gap      153 separation=      0.0517 scaled by       1.0369
 newneb> NEB k is       5.0000 for gap      154 separation=      0.0507 scaled by       1.0584
 newneb> NEB k is       5.0000 for gap      155 separation=      0.0500 scaled by       1.0762
 newneb> NEB k is       5.0000 for gap      156 separation=      0.0492 scaled by       1.1040
 newneb> NEB k is       5.0000 for gap      157 separation=      0.0481 scaled by       1.1512
 newneb> NEB k is       5.0000 for gap      158 separation=      0.0459 scaled by       1.2435
 newneb> NEB k is       5.0000 for gap      159 separation=      0.0399 scaled by       1.4772
 newneb> NEB k is       5.0000 for gap      160 separation=      0.0224 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap      161 separation=      0.0263 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      162 separation=      0.1032 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      163 separation=      0.1525 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      164 separation=      0.0963 scaled by       0.6862
 newneb> NEB k is       5.0000 for gap      165 separation=      0.0815 scaled by       0.8062
 newneb> NEB k is       5.0000 for gap      166 separation=      0.0754 scaled by       0.8692
 newneb> NEB k is       5.0000 for gap      167 separation=      0.0724 scaled by       0.9060
 newneb> NEB k is       5.0000 for gap      168 separation=      0.0708 scaled by       0.9293
 newneb> NEB k is       5.0000 for gap      169 separation=      0.0703 scaled by       0.9449
 newneb> NEB k is       5.0000 for gap      170 separation=      0.0688 scaled by       0.9756
 newneb> NEB k is       5.0000 for gap      171 separation=      0.0667 scaled by       1.0256
 newneb> NEB k is       5.0000 for gap      172 separation=      0.0643 scaled by       1.0804
 newneb> NEB k is       5.0000 for gap      173 separation=      0.0615 scaled by       1.1454
 newneb> NEB k is       5.0000 for gap      174 separation=      0.0577 scaled by       1.2302
 newneb> NEB k is       5.0000 for gap      175 separation=      0.0523 scaled by       1.3542
 newneb> NEB k is       5.0000 for gap      176 separation=      0.0449 scaled by       1.5669
 newneb> NEB k is       5.0000 for gap      177 separation=      0.0339 scaled by       2.0517
 newneb> NEB k is       5.0000 for gap      178 separation=      0.0153 scaled by       4.4839
 newneb> NEB k is       5.0000 for gap      179 separation=      0.0150 scaled by       4.5007
 newneb> NEB k is       5.0000 for gap      180 separation=      0.0317 scaled by       2.0928
 newneb> NEB k is       5.0000 for gap      181 separation=      0.0404 scaled by       1.6225
 newneb> NEB k is       5.0000 for gap      182 separation=      0.0454 scaled by       1.4241
 newneb> NEB k is       5.0000 for gap      183 separation=      0.0490 scaled by       1.3096
 newneb> NEB k is       5.0000 for gap      184 separation=      0.0521 scaled by       1.2303
 newneb> NEB k is       5.0000 for gap      185 separation=      0.0549 scaled by       1.1734
 newneb> NEB k is       5.0000 for gap      186 separation=      0.0577 scaled by       1.1296
 newneb> NEB k is       5.0000 for gap      187 separation=      0.0602 scaled by       1.0941
 newneb> NEB k is       5.0000 for gap      188 separation=      0.0626 scaled by       1.0638
 newneb> NEB k is       5.0000 for gap      189 separation=      0.0648 scaled by       1.0369
 newneb> NEB k is       5.0000 for gap      190 separation=      0.0671 scaled by       1.0120
 newneb> NEB k is       5.0000 for gap      191 separation=      0.0699 scaled by       0.9882
 newneb> NEB k is       5.0000 for gap      192 separation=      0.0716 scaled by       0.9646
 newneb> NEB k is       5.0000 for gap      193 separation=      0.0724 scaled by       0.9402
 newneb> NEB k is       5.0000 for gap      194 separation=      0.0748 scaled by       0.9142
 newneb> NEB k is       5.0000 for gap      195 separation=      0.0778 scaled by       0.8855
 newneb> NEB k is       5.0000 for gap      196 separation=      0.0815 scaled by       0.8526
 newneb> NEB k is       5.0000 for gap      197 separation=      0.0862 scaled by       0.8134
 newneb> NEB k is       5.0000 for gap      198 separation=      0.0927 scaled by       0.7646
 newneb> NEB k is       5.0000 for gap      199 separation=      0.1022 scaled by       0.7008
 newneb> NEB k is       5.0000 for gap      200 separation=      0.1188 scaled by       0.6122
 newneb> NEB k is       5.0000 for gap      201 separation=      0.1554 scaled by       0.4800
 newneb> NEB k is       5.0000 for gap      202 separation=      0.2966 scaled by       0.2735
 newneb> NEB k is       5.0000 for gap      203 separation=      0.3015 scaled by       0.2742
 newneb> NEB k is       5.0000 for gap      204 separation=      0.1697 scaled by       0.4818
 newneb> NEB k is       5.0000 for gap      205 separation=      0.1359 scaled by       0.6147
 newneb> NEB k is       5.0000 for gap      206 separation=      0.1215 scaled by       0.7040
 newneb> NEB k is       5.0000 for gap      207 separation=      0.1141 scaled by       0.7684
 newneb> NEB k is       5.0000 for gap      208 separation=      0.1099 scaled by       0.8179
 newneb> NEB k is       5.0000 for gap      209 separation=      0.1057 scaled by       0.8579
 newneb> NEB k is       5.0000 for gap      210 separation=      0.1029 scaled by       0.8917
 newneb> NEB k is       5.0000 for gap      211 separation=      0.1007 scaled by       0.9214
 newneb> NEB k is       5.0000 for gap      212 separation=      0.0989 scaled by       0.9486
 newneb> NEB k is       5.0000 for gap      213 separation=      0.0975 scaled by       0.9745
 newneb> NEB k is       5.0000 for gap      214 separation=      0.0963 scaled by       1.0001
 newneb> NEB k is       5.0000 for gap      215 separation=      0.0952 scaled by       1.0263
 newneb> NEB k is       5.0000 for gap      216 separation=      0.0935 scaled by       1.0543
 newneb> NEB k is       5.0000 for gap      217 separation=      0.0928 scaled by       1.0855
 newneb> NEB k is       5.0000 for gap      218 separation=      0.0913 scaled by       1.1218
 newneb> NEB k is       5.0000 for gap      219 separation=      0.0895 scaled by       1.1661
 newneb> NEB k is       5.0000 for gap      220 separation=      0.0865 scaled by       1.2235
 newneb> NEB k is       5.0000 for gap      221 separation=      0.0817 scaled by       1.3030
 newneb> NEB k is       5.0000 for gap      222 separation=      0.0751 scaled by       1.4208
 newneb> NEB k is       5.0000 for gap      223 separation=      0.0655 scaled by       1.6225
 newneb> NEB k is       5.0000 for gap      224 separation=      0.0506 scaled by       2.0928
 newneb> NEB k is       5.0000 for gap      225 separation=      0.0234 scaled by       4.5007
 newneb> NEB k is       5.0000 for gap      226 separation=      0.0234 scaled by       4.4839
 newneb> NEB k is       5.0000 for gap      227 separation=      0.0507 scaled by       2.0517
 newneb> NEB k is       5.0000 for gap      228 separation=      0.0659 scaled by       1.5669
 newneb> NEB k is       5.0000 for gap      229 separation=      0.0759 scaled by       1.3542
 newneb> NEB k is       5.0000 for gap      230 separation=      0.0834 scaled by       1.2302
 newneb> NEB k is       5.0000 for gap      231 separation=      0.0901 scaled by       1.1454
 newneb> NEB k is       5.0000 for gap      232 separation=      0.0966 scaled by       1.0804
 newneb> NEB k is       5.0000 for gap      233 separation=      0.1042 scaled by       1.0256
 newneb> NEB k is       5.0000 for gap      234 separation=      0.1111 scaled by       0.9863
 newneb> NEB k is       5.0000 for gap      235 separation=      0.1164 scaled by       0.9688
 newneb> NEB k is       5.0000 for gap      236 separation=      0.1235 scaled by       0.9592
 newneb> NEB k is       5.0000 for gap      237 separation=      0.1374 scaled by       0.9445
 newneb> NEB k is       5.0000 for gap      238 separation=      0.1628 scaled by       0.9202
 newneb> NEB k is       5.0000 for gap      239 separation=      0.2022 scaled by       0.8757
 newneb> NEB k is       5.0000 for gap      240 separation=      0.2553 scaled by       0.7815
 newneb> NEB k is       5.0000 for gap      241 separation=      0.4057 scaled by       0.5422
 newneb> NEB k is       5.0000 for gap      242 separation=      0.1481 scaled by       1.5431
 newneb> NEB k is       5.0000 for gap      243 separation=      0.1496 scaled by       1.5431
 newneb> NEB k is       5.0000 for gap      244 separation=      0.4180 scaled by       0.5422
 newneb> NEB k is       5.0000 for gap      245 separation=      0.4327 scaled by       0.4698
 newneb> NEB k is       5.0000 for gap      246 separation=      0.7739 scaled by       0.2125
 newneb> NEB k is       5.0000 for gap      247 separation=      0.3944 scaled by       0.3577
 newneb> NEB k is       5.0000 for gap      248 separation=      0.2198 scaled by       0.6150
 newneb> NEB k is       5.0000 for gap      249 separation=      0.1623 scaled by       0.8107
 newneb> NEB k is       5.0000 for gap      250 separation=      0.1355 scaled by       1.0050
 newneb> NEB k is       5.0000 for gap      251 separation=      0.1128 scaled by       1.2504
 newneb> NEB k is       5.0000 for gap      252 separation=      0.0886 scaled by       1.6089
 newneb> NEB k is       5.0000 for gap      253 separation=      0.0464 scaled by       3.1519
 newneb> NEB k is       5.0000 for gap      254 separation=      0.0512 scaled by       2.9387
 newneb> NEB k is       5.0000 for gap      255 separation=      0.1459 scaled by       1.0561
 newneb> NEB k is       5.0000 for gap      256 separation=      0.2857 scaled by       0.5422
 newneb> NEB k is       5.0000 for gap      257 separation=      0.1037 scaled by       1.5431
 newneb> NEB k is       5.0000 for gap      258 separation=      0.1148 scaled by       1.5431
 newneb> NEB k is       5.0000 for gap      259 separation=      0.3247 scaled by       0.5422
 newneb> NEB k is       5.0000 for gap      260 separation=      0.1697 scaled by       1.0561
 newneb> NEB k is       5.0000 for gap      261 separation=      0.0696 scaled by       2.5946
 newneb> NEB k is       5.0000 for gap      262 separation=      0.0754 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      263 separation=      0.2952 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      264 separation=      0.4283 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      265 separation=      0.2401 scaled by       0.8033
 newneb> NEB k is       5.0000 for gap      266 separation=      0.1491 scaled by       1.3244
 newneb> NEB k is       5.0000 for gap      267 separation=      0.0616 scaled by       3.3009
 newneb> NEB k is       5.0000 for gap      268 separation=      0.0601 scaled by       3.4504
 newneb> NEB k is       5.0000 for gap      269 separation=      0.1303 scaled by       1.6267
 newneb> NEB k is       5.0000 for gap      270 separation=      0.1862 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      271 separation=      0.2457 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      272 separation=      0.3457 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap      273 separation=      0.6804 scaled by       0.3511
 newneb> NEB k is       5.0000 for gap      274 separation=      0.6516 scaled by       0.3688
 newneb> NEB k is       5.0000 for gap      275 separation=      0.3301 scaled by       0.6976
 newneb> NEB k is       5.0000 for gap      276 separation=      0.2232 scaled by       1.0139
 newneb> NEB k is       5.0000 for gap      277 separation=      0.1478 scaled by       1.5017
 newneb> NEB k is       5.0000 for gap      278 separation=      0.0623 scaled by       3.5583
 newneb> NEB k is       5.0000 for gap      279 separation=      0.0615 scaled by       3.5583
 newneb> NEB k is       5.0000 for gap      280 separation=      0.1446 scaled by       1.5017
 newneb> NEB k is       5.0000 for gap      281 separation=      0.2139 scaled by       1.0139
 newneb> NEB k is       5.0000 for gap      282 separation=      0.2970 scaled by       0.7265
 newneb> NEB k is       5.0000 for gap      283 separation=      0.4871 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      284 separation=      0.3027 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      285 separation=      0.0825 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      286 separation=      0.0726 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap      287 separation=      0.1306 scaled by       1.4772
 newneb> NEB k is       5.0000 for gap      288 separation=      0.1486 scaled by       1.2435
 newneb> NEB k is       5.0000 for gap      289 separation=      0.1518 scaled by       1.1512
 newneb> NEB k is       5.0000 for gap      290 separation=      0.1552 scaled by       1.0605
 newneb> NEB k is       5.0000 for gap      291 separation=      0.1663 scaled by       0.9460
 newneb> NEB k is       5.0000 for gap      292 separation=      0.1820 scaled by       0.8354
 newneb> NEB k is       5.0000 for gap      293 separation=      0.2060 scaled by       0.7100
 newneb> NEB k is       5.0000 for gap      294 separation=      0.2376 scaled by       0.5453
 newneb> NEB k is       5.0000 for gap      295 separation=      0.3755 scaled by       0.3058
 newneb> NEB k is       5.0000 for gap      296 separation=      0.6490 scaled by       0.1623
 newneb> NEB k is       5.0000 for gap      297 separation=      0.6463 scaled by       0.1638
 newneb> NEB k is       5.0000 for gap      298 separation=      0.7037 scaled by       0.1672
 newneb> NEB k is       5.0000 for gap      299 separation=      0.4154 scaled by       0.3207
 newneb> NEB k is       5.0000 for gap      300 separation=      0.2561 scaled by       0.5778
 newneb> NEB k is       5.0000 for gap      301 separation=      0.2122 scaled by       0.7648
 newneb> NEB k is       5.0000 for gap      302 separation=      0.1851 scaled by       0.9232
 newneb> NEB k is       5.0000 for gap      303 separation=      0.1569 scaled by       1.0907
 newneb> NEB k is       5.0000 for gap      304 separation=      0.1299 scaled by       1.2885
 newneb> NEB k is       5.0000 for gap      305 separation=      0.1010 scaled by       1.6089
 newneb> NEB k is       5.0000 for gap      306 separation=      0.0507 scaled by       3.1519
 newneb> NEB k is       5.0000 for gap      307 separation=      0.0535 scaled by       2.9387
 newneb> NEB k is       5.0000 for gap      308 separation=      0.1468 scaled by       1.0561
 newneb> NEB k is       5.0000 for gap      309 separation=      0.3288 scaled by       0.4698
 newneb> NEB k is       5.0000 for gap      310 separation=      0.4006 scaled by       0.3860
 newneb> NEB k is       5.0000 for gap      311 separation=      0.2486 scaled by       0.6327
 newneb> NEB k is       5.0000 for gap      312 separation=      0.2048 scaled by       0.7618
 newneb> NEB k is       5.0000 for gap      313 separation=      0.1885 scaled by       0.8339
 newneb> NEB k is       5.0000 for gap      314 separation=      0.1805 scaled by       0.8778
 newneb> NEB k is       5.0000 for gap      315 separation=      0.1753 scaled by       0.9063
 newneb> NEB k is       5.0000 for gap      316 separation=      0.1698 scaled by       0.9452
 newneb> NEB k is       5.0000 for gap      317 separation=      0.1592 scaled by       1.0004
 newneb> NEB k is       5.0000 for gap      318 separation=      0.1488 scaled by       1.0588
 newneb> NEB k is       5.0000 for gap      319 separation=      0.1401 scaled by       1.1265
 newneb> NEB k is       5.0000 for gap      320 separation=      0.1309 scaled by       1.2037
 newneb> NEB k is       5.0000 for gap      321 separation=      0.1194 scaled by       1.2968
 newneb> NEB k is       5.0000 for gap      322 separation=      0.1051 scaled by       1.4547
 newneb> NEB k is       5.0000 for gap      323 separation=      0.0829 scaled by       1.8383
 newneb> NEB k is       5.0000 for gap      324 separation=      0.0397 scaled by       3.8349
 newneb> NEB k is       5.0000 for gap      325 separation=      0.0407 scaled by       3.7502
 newneb> NEB k is       5.0000 for gap      326 separation=      0.0941 scaled by       1.6267
 newneb> NEB k is       5.0000 for gap      327 separation=      0.1341 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      328 separation=      0.1783 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      329 separation=      0.2359 scaled by       0.6862
 newneb> NEB k is       5.0000 for gap      330 separation=      0.3784 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      331 separation=      0.2613 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      332 separation=      0.0699 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      333 separation=      0.0601 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap      334 separation=      0.1074 scaled by       1.4772
 newneb> NEB k is       5.0000 for gap      335 separation=      0.1346 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      336 separation=      0.1723 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      337 separation=      0.2352 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap      338 separation=      0.4433 scaled by       0.3468
 newneb> NEB k is       5.0000 for gap      339 separation=      0.4311 scaled by       0.3468
 newneb> NEB k is       5.0000 for gap      340 separation=      0.2288 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap      341 separation=      0.1627 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      342 separation=      0.1210 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      343 separation=      0.0835 scaled by       1.6267
 newneb> NEB k is       5.0000 for gap      344 separation=      0.0353 scaled by       3.7502
 newneb> NEB k is       5.0000 for gap      345 separation=      0.0335 scaled by       3.8349
 newneb> NEB k is       5.0000 for gap      346 separation=      0.0697 scaled by       1.7903
 newneb> NEB k is       5.0000 for gap      347 separation=      0.0915 scaled by       1.3225
 newneb> NEB k is       5.0000 for gap      348 separation=      0.1078 scaled by       1.0907
 newneb> NEB k is       5.0000 for gap      349 separation=      0.1231 scaled by       0.9232
 newneb> NEB k is       5.0000 for gap      350 separation=      0.1371 scaled by       0.8062
 newneb> NEB k is       5.0000 for gap      351 separation=      0.1562 scaled by       0.6862
 newneb> NEB k is       5.0000 for gap      352 separation=      0.2426 scaled by       0.4351
 newneb> NEB k is       5.0000 for gap      353 separation=      0.1669 scaled by       0.6318
 newneb> NEB k is       5.0000 for gap      354 separation=      0.0408 scaled by       2.3968
 newneb> NEB k is       5.0000 for gap      355 separation=      0.0339 scaled by       2.7212
 newneb> NEB k is       5.0000 for gap      356 separation=      0.0661 scaled by       1.3244
 newneb> NEB k is       5.0000 for gap      357 separation=      0.1033 scaled by       0.8033
 newneb> NEB k is       5.0000 for gap      358 separation=      0.1972 scaled by       0.4042
 newneb> NEB k is       5.0000 for gap      359 separation=      0.2210 scaled by       0.3577
 newneb> NEB k is       5.0000 for gap      360 separation=      0.1322 scaled by       0.5983
 newneb> NEB k is       5.0000 for gap      361 separation=      0.1078 scaled by       0.7310
 newneb> NEB k is       5.0000 for gap      362 separation=      0.0970 scaled by       0.8080
 newneb> NEB k is       5.0000 for gap      363 separation=      0.0910 scaled by       0.8562
 newneb> NEB k is       5.0000 for gap      364 separation=      0.0860 scaled by       0.8882
 newneb> NEB k is       5.0000 for gap      365 separation=      0.0816 scaled by       0.9263
 newneb> NEB k is       5.0000 for gap      366 separation=      0.0763 scaled by       0.9756
 newneb> NEB k is       5.0000 for gap      367 separation=      0.0716 scaled by       1.0256
 newneb> NEB k is       5.0000 for gap      368 separation=      0.0672 scaled by       1.0804
 newneb> NEB k is       5.0000 for gap      369 separation=      0.0627 scaled by       1.1454
 newneb> NEB k is       5.0000 for gap      370 separation=      0.0586 scaled by       1.2126
 newneb> NEB k is       5.0000 for gap      371 separation=      0.0542 scaled by       1.2968
 newneb> NEB k is       5.0000 for gap      372 separation=      0.0479 scaled by       1.4547
 newneb> NEB k is       5.0000 for gap      373 separation=      0.0375 scaled by       1.8383
 newneb> NEB k is       5.0000 for gap      374 separation=      0.0178 scaled by       3.8349
 newneb> NEB k is       5.0000 for gap      375 separation=      0.0181 scaled by       3.7502
 newneb> NEB k is       5.0000 for gap      376 separation=      0.0413 scaled by       1.6267
 newneb> NEB k is       5.0000 for gap      377 separation=      0.0578 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      378 separation=      0.0748 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      379 separation=      0.1023 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap      380 separation=      0.1859 scaled by       0.3511
 newneb> NEB k is       5.0000 for gap      381 separation=      0.1749 scaled by       0.3688
 newneb> NEB k is       5.0000 for gap      382 separation=      0.0926 scaled by       0.6976
 newneb> NEB k is       5.0000 for gap      383 separation=      0.0629 scaled by       1.0139
 newneb> NEB k is       5.0000 for gap      384 separation=      0.0421 scaled by       1.5017
 newneb> NEB k is       5.0000 for gap      385 separation=      0.0176 scaled by       3.5583
 newneb> NEB k is       5.0000 for gap      386 separation=      0.0169 scaled by       3.6686
 newneb> NEB k is       5.0000 for gap      387 separation=      0.0345 scaled by       1.7798
 newneb> NEB k is       5.0000 for gap      388 separation=      0.0428 scaled by       1.4185
 newneb> NEB k is       5.0000 for gap      389 separation=      0.0478 scaled by       1.2574
 newneb> NEB k is       5.0000 for gap      390 separation=      0.0522 scaled by       1.1407
 newneb> NEB k is       5.0000 for gap      391 separation=      0.0563 scaled by       1.0435
 newneb> NEB k is       5.0000 for gap      392 separation=      0.0604 scaled by       0.9600
 newneb> NEB k is       5.0000 for gap      393 separation=      0.0651 scaled by       0.8786
 newneb> NEB k is       5.0000 for gap      394 separation=      0.0714 scaled by       0.7890
 newneb> NEB k is       5.0000 for gap      395 separation=      0.0802 scaled by       0.6910
 newneb> NEB k is       5.0000 for gap      396 separation=      0.0978 scaled by       0.5568
 newneb> NEB k is       5.0000 for gap      397 separation=      0.1639 scaled by       0.3262
 newneb> NEB k is       5.0000 for gap      398 separation=      0.1519 scaled by       0.3468
 newneb> NEB k is       5.0000 for gap      399 separation=      0.0801 scaled by       0.6397
 newneb> NEB k is       5.0000 for gap      400 separation=      0.0577 scaled by       0.8830
 newneb> NEB k is       5.0000 for gap      401 separation=      0.0442 scaled by       1.1528
 newneb> NEB k is       5.0000 for gap      402 separation=      0.0314 scaled by       1.6267
 newneb> NEB k is       5.0000 for gap      403 separation=      0.0137 scaled by       3.7502
 newneb> NEB k is       5.0000 for gap      404 separation=      0.0135 scaled by       3.8349
 newneb> NEB k is       5.0000 for gap      405 separation=      0.0284 scaled by       1.8383
 newneb> NEB k is       5.0000 for gap      406 separation=      0.0361 scaled by       1.4547
 newneb> NEB k is       5.0000 for gap      407 separation=      0.0407 scaled by       1.2968
 newneb> NEB k is       5.0000 for gap      408 separation=      0.0435 scaled by       1.2126
 newneb> NEB k is       5.0000 for gap      409 separation=      0.0454 scaled by       1.1539
 newneb> NEB k is       5.0000 for gap      410 separation=      0.0471 scaled by       1.0985
 newneb> NEB k is       5.0000 for gap      411 separation=      0.0488 scaled by       1.0465
 newneb> NEB k is       5.0000 for gap      412 separation=      0.0504 scaled by       1.0002
 newneb> NEB k is       5.0000 for gap      413 separation=      0.0524 scaled by       0.9561
 newneb> NEB k is       5.0000 for gap      414 separation=      0.0546 scaled by       0.9109
 newneb> NEB k is       5.0000 for gap      415 separation=      0.0572 scaled by       0.8617
 newneb> NEB k is       5.0000 for gap      416 separation=      0.0608 scaled by       0.8045
 newneb> NEB k is       5.0000 for gap      417 separation=      0.0663 scaled by       0.7331
 newneb> NEB k is       5.0000 for gap      418 separation=      0.0761 scaled by       0.6374
 newneb> NEB k is       5.0000 for gap      419 separation=      0.0971 scaled by       0.4978
 newneb> NEB k is       5.0000 for gap      420 separation=      0.1736 scaled by       0.2825
 newneb> NEB k is       5.0000 for gap      421 separation=      0.1739 scaled by       0.2800
 newneb> NEB k is       5.0000 for gap      422 separation=      0.1013 scaled by       0.4896
 newneb> NEB k is       5.0000 for gap      423 separation=      0.0808 scaled by       0.6241
 newneb> NEB k is       5.0000 for gap      424 separation=      0.0718 scaled by       0.7159
 newneb> NEB k is       5.0000 for gap      425 separation=      0.0670 scaled by       0.7830
 newneb> NEB k is       5.0000 for gap      426 separation=      0.0641 scaled by       0.8353
 newneb> NEB k is       5.0000 for gap      427 separation=      0.0622 scaled by       0.8785
 newneb> NEB k is       5.0000 for gap      428 separation=      0.0609 scaled by       0.9162
 newneb> NEB k is       5.0000 for gap      429 separation=      0.0600 scaled by       0.9506
 newneb> NEB k is       5.0000 for gap      430 separation=      0.0594 scaled by       0.9836
 newneb> NEB k is       5.0000 for gap      431 separation=      0.0587 scaled by       1.0169
 newneb> NEB k is       5.0000 for gap      432 separation=      0.0574 scaled by       1.0523
 newneb> NEB k is       5.0000 for gap      433 separation=      0.0562 scaled by       1.0919
 newneb> NEB k is       5.0000 for gap      434 separation=      0.0548 scaled by       1.1388
 newneb> NEB k is       5.0000 for gap      435 separation=      0.0528 scaled by       1.1981
 newneb> NEB k is       5.0000 for gap      436 separation=      0.0502 scaled by       1.2789
 newneb> NEB k is       5.0000 for gap      437 separation=      0.0464 scaled by       1.4008
 newneb> NEB k is       5.0000 for gap      438 separation=      0.0408 scaled by       1.6142
 newneb> NEB k is       5.0000 for gap      439 separation=      0.0317 scaled by       2.1064
 newneb> NEB k is       5.0000 for gap      440 separation=      0.0147 scaled by       4.5887
 newneb> NEB k is       5.0000 for gap      441 separation=      0.0149 scaled by       4.5999
 newneb> NEB k is       5.0000 for gap      442 separation=      0.0324 scaled by       2.1338
 newneb> NEB k is       5.0000 for gap      443 separation=      0.0424 scaled by       1.6512
 newneb> NEB k is       5.0000 for gap      444 separation=      0.0490 scaled by       1.4470
 newneb> NEB k is       5.0000 for gap      445 separation=      0.0537 scaled by       1.3347
 newneb> NEB k is       5.0000 for gap      446 separation=      0.0574 scaled by       1.2640
 newneb> NEB k is       5.0000 for gap      447 separation=      0.0601 scaled by       1.2156
 newneb> NEB k is       5.0000 for gap      448 separation=      0.0625 scaled by       1.1806
 newneb> NEB k is       5.0000 for gap      449 separation=      0.0647 scaled by       1.1541
 newneb> NEB k is       5.0000 for gap      450 separation=      0.0666 scaled by       1.1335
 newneb> NEB k is       5.0000 for gap      451 separation=      0.0683 scaled by       1.1160
 newneb> NEB k is       5.0000 for gap      452 separation=      0.0700 scaled by       1.0993
 newneb> NEB k is       5.0000 for gap      453 separation=      0.0715 scaled by       1.0839
 newneb> NEB k is       5.0000 for gap      454 separation=      0.0728 scaled by       1.0703
 newneb> NEB k is       5.0000 for gap      455 separation=      0.0739 scaled by       1.0581
 newneb> NEB k is       5.0000 for gap      456 separation=      0.0749 scaled by       1.0469
 newneb> NEB k is       5.0000 for gap      457 separation=      0.0757 scaled by       1.0366
 newneb> NEB k is       5.0000 for gap      458 separation=      0.0763 scaled by       1.0269
 newneb> NEB k is       5.0000 for gap      459 separation=      0.0765 scaled by       1.0177
 newneb> NEB k is       5.0000 for gap      460 separation=      0.0761 scaled by       1.0087
 newneb> NEB k is       5.0000 for gap      461 separation=      0.0753 scaled by       1.0000
 newneb> NEB k is       5.0000 for gap      462 separation=      0.0740 scaled by       0.9914
 newneb> NEB k is       5.0000 for gap      463 separation=      0.0723 scaled by       0.9827
 newneb> NEB k is       5.0000 for gap      464 separation=      0.0700 scaled by       0.9738
 newneb> NEB k is       5.0000 for gap      465 separation=      0.0672 scaled by       0.9647
 newneb> NEB k is       5.0000 for gap      466 separation=      0.0640 scaled by       0.9552
 newneb> NEB k is       5.0000 for gap      467 separation=      0.0609 scaled by       0.9452
 newneb> NEB k is       5.0000 for gap      468 separation=      0.0570 scaled by       0.9344
 newneb> NEB k is       5.0000 for gap      469 separation=      0.0526 scaled by       0.9226
 newneb> NEB k is       5.0000 for gap      470 separation=      0.0477 scaled by       0.9097
 newneb> NEB k is       5.0000 for gap      471 separation=      0.0425 scaled by       0.8952
 newneb> NEB k is       5.0000 for gap      472 separation=      0.0382 scaled by       0.8787
 newneb> NEB k is       5.0000 for gap      473 separation=      0.0311 scaled by       0.8596
 newneb> NEB k is       5.0000 for gap      474 separation=      0.0271 scaled by       0.8369
 newneb> NEB k is       5.0000 for gap      475 separation=      0.0209 scaled by       0.8095
 newneb> NEB k is       5.0000 for gap      476 separation=      0.0163 scaled by       0.7754
 newneb> NEB k is       5.0000 for gap      477 separation=      0.0118 scaled by       0.7314
 newneb> NEB k is       5.0000 for gap      478 separation=      0.0086 scaled by       0.6725
 newneb> NEB k is       5.0000 for gap      479 separation=      0.0062 scaled by       0.5891
 newneb> NEB k is       5.0000 for gap      480 separation=      0.0047 scaled by       0.4630
 newneb> NEB k is       5.0000 for gap      481 separation=      0.0046 scaled by       0.2641
 newneb> NEB k is       5.0000 for gap      482 separation=      0.0059 scaled by       0.1419
 newneb> NEB k is       5.0000 for gap      483 separation=      0.0036 scaled by       0.1417
 newneb> NEB k is       5.0000 for gap      484 separation=      0.0027 scaled by       0.1416
 newneb> NEB k is       5.0000 for gap      485 separation=      0.0025 scaled by       0.1414
 newneb> NEB k is       5.0000 for gap      486 separation=      0.0025 scaled by       0.1413
 newneb> NEB k is       5.0000 for gap      487 separation=      0.0026 scaled by       0.1412
 newneb> NEB k is       5.0000 for gap      488 separation=      0.0026 scaled by       0.1410
 newneb> NEB k is       5.0000 for gap      489 separation=      0.0027 scaled by       0.1409
 newneb> NEB k is       5.0000 for gap      490 separation=      0.0028 scaled by       0.1408
 newneb> NEB k is       5.0000 for gap      491 separation=      0.0030 scaled by       0.1407
 newneb> NEB k is       5.0000 for gap      492 separation=      0.0031 scaled by       0.1406
 newneb> NEB k is       5.0000 for gap      493 separation=      0.0033 scaled by       0.1405
 newneb> NEB k is       5.0000 for gap      494 separation=      0.0034 scaled by       0.1404
 newneb> NEB k is       5.0000 for gap      495 separation=      0.0036 scaled by       0.1403
 newneb> NEB k is       5.0000 for gap      496 separation=      0.0037 scaled by       0.1402
 newneb> NEB k is       5.0000 for gap      497 separation=      0.0038 scaled by       0.1401
 newneb> NEB k is       5.0000 for gap      498 separation=      0.0039 scaled by       0.1400
 newneb> NEB k is       5.0000 for gap      499 separation=      0.0040 scaled by       0.1400
 newneb> NEB k is       5.0000 for gap      500 separation=      0.0041 scaled by       0.1399
 newneb> NEB k is       5.0000 for gap      501 separation=      0.0041 scaled by       0.1398
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
 NEB coordinates were saved to binary file "neb.out"
 Time to go through NEB:    192.58400000000000     
 Reached maximal number of iterations limit.
 time= 192.58 sec (0.02 sec/iteration)
 Following   23 images are candidates for TS:   57   68   80  101  125  159  180  226  253  256  262  267  279  286  307  324  333  345  355  374  385  402  440  
 Index of first candidate is           58
 Image energies are  -173.92842659062853       -173.92842659062879       -173.92842659062876       -173.92842659062862       -173.92842659062876       -173.92842659062870       -173.92842659062865       -173.92842659062879       -173.92842659062867       -173.92842659062873       -173.92842659062887       -173.92842659062885       -173.92842659062876       -173.92842659062876       -173.92842659062885       -173.92842659062885       -173.92842659062870       -173.92842659049012       -173.92842637143144       -173.92838309914509       -173.92821723823957       -173.92790847996642       -173.92732365149777       -173.92619976282054       -173.92454264561050       -173.92102301167944       -173.91531616490471       -173.90683353121094       -173.89154500870384       -173.86784597164865       -173.83075404051905       -173.77191161157398       -173.68598089711921       -173.56624097389022       -173.40866261100894       -173.20431419434934       -172.94603832413583       -172.61574309618572       -172.20500699068114       -171.74177431500351       -171.28711721531997       -170.88803599241530       -170.56482815340283       -170.31434480571571       -170.11040228139913       -169.90913115719408       -169.68384883551406       -169.44448082402423       -169.22640317031374       -169.05324165654204       -168.91420804898689       -168.79067395606808       -168.68099418687189       -168.59361554342129       -168.53727080050467       -168.51041339979417       -168.50319083253441       -168.49931975909885       -168.50207579737639       -168.52773723948096       -168.58343144306502       -168.66377968164161       -168.75455827107817       -168.90938789690659       -168.90594912989920       -168.84729197375620       -168.80943603841467       -168.79197285067397       -168.78978773358807       -168.79378642969505       -168.80264064203473       -168.84877021906357       -168.80419492493277       -168.69611037568822       -168.55947358910689       -168.46006571850660       -168.40168750304181       -168.37154630397075       -168.35962024971656       -168.35708102611989       -168.35615982160573       -168.35882290576268       -168.36953964905706       -168.38713721896022       -168.40805850989130       -168.43318759764563       -168.46650574023587       -168.51073313179276       -168.56692691570589       -168.63594078659435       -168.71903978275918       -168.81588187880305       -168.92331676341129       -169.03536147211642       -169.14211624005770       -169.23370885426132       -169.30682323419137       -169.36588045986105       -169.41864016862962       -169.47945073130711       -169.47687436939387       -169.47638360858829       -169.47733652616049       -169.48303036918057       -169.49642154042800       -169.51772960680040       -169.54527955272772       -169.57655315817240       -169.60729862807611       -169.63193687043977       -169.65145483564945       -169.68757160172689       -169.80332265462394       -169.77978165181827       -169.68311277975243       -169.60576440017522       -169.54132805648015       -169.48555020246667       -169.43637724333570       -169.39523497376635       -169.36487703817531       -169.34568947743466       -169.33554727256399       -169.33140809561741       -169.33044016588357       -169.32999180028554       -169.33056776527437       -169.33398606127346       -169.34095057567126       -169.35162477934679       -169.36599612698492       -169.38405244556407       -169.40591893546289       -169.43194293610773       -169.46275595264379       -169.49937195381830       -169.54320921221003       -169.59605558755950       -169.66017933927793       -169.73869404460706       -169.83657340898574       -169.96308831114320       -170.13752858627055       -170.14566922808422       -169.91581896434900       -169.82479761002023       -169.77323706068756       -169.73889184471497       -169.71208695394461       -169.68686602959158       -169.65896769584580       -169.62622962147299       -169.58904718655313       -169.54944292044721       -169.51010204833506       -169.47454813383212       -169.44659271558675       -169.42883130532110       -169.42124840795094       -169.42085819805007       -169.42255979640007       -169.42573418807055       -169.43814134651279       -169.40349752626977       -169.36747861951957       -169.33751128371523       -169.31133872640555       -169.28680133023320       -169.26191143806392       -169.23631512512290       -169.20948655263399       -169.17920678400810       -169.14305567051147       -169.10203072063985       -169.06123744589928       -169.02731415023271       -169.00454474250071       -168.99302554312325       -168.98970820054055       -168.98767390890228       -168.98755378719545       -168.99587762373733       -169.01650344257035       -169.05113849863338       -169.09998102798494       -169.16199904003443       -169.23586809551898       -169.32095464446255       -169.41682818117016       -169.51676679508626       -169.59661571249703       -169.64111565261442       -169.68523090152596       -169.74832870536363       -169.83489932208042       -169.94786534009674       -170.09217215768948       -170.27327002276010       -170.49616802694428       -170.77478982853535       -171.14147354788736       -171.58320796232110       -171.85434923443361       -171.39945885664952       -170.87287124091981       -170.52108530346626       -170.27202329053597       -170.08493207662306       -169.90747744435626       -169.68973003967727       -169.44276577229599       -169.19052406820072       -168.95201713058671       -168.74336769764375       -168.57547336746381       -168.45075631648115       -168.36184151277030       -168.28219232973012       -168.18537064440849       -168.09534390461280       -168.02667879462587       -167.97649727749348       -167.94011451674541       -167.91533680436615       -167.90168166762854       -167.89750865433089       -167.89513177951554       -167.89762321182840       -167.92124537268361       -167.97877420217480       -168.06778376397651       -168.17055421435785       -168.26504513371185       -168.32739735884917       -168.35998487595188       -168.39224498831601       -168.46888276608547       -168.58312290349414       -168.66107492030929       -168.66755935856006       -168.66782228453559       -168.66783341844103       -168.66783430399713       -168.66783268140486       -168.66783231258256       -168.66783051140035       -168.66782874196753       -168.66782146089011       -168.66716014366946       -168.64858579391020       -168.56401057197360       -168.46075700139960       -168.39986169095852       -168.39313818591927       -168.40841323093687       -168.52768995475063       -168.52646793883758       -168.53509798859054       -168.58334592303240       -168.47357410937690       -168.40433718979705       -168.39557826131761       -168.39296841094048       -168.46174238772002       -168.19719254829468       -167.98049533665713       -167.94388879954329       -167.93717239882287       -167.93992630953201       -167.98902962205335       -168.18019980954028       -168.65605463325343       -169.71957549245934       -170.86701404460032       -169.13271732905903       -168.53345307779247       -168.26230613675062       -168.12813004428872       -168.09138050421544       -168.06950185586820       -168.08099051284219       -168.26651576310303       -168.66860860034410       -169.24683474147443       -169.07773386780084       -169.02336363439815       -168.99688838001506       -169.01789705615536       -169.11181738939800       -169.25391109523167       -169.38975015374606       -169.48730789346070       -169.57755253192778       -169.59092430629002       -169.59151706692106       -169.59155670614700       -169.59155398685905       -169.59155289184781       -169.59155053282146       -169.59155042391490       -169.59143864869813       -169.58794538911144       -169.53579837386400       -169.45700148880982       -169.38916217022529       -169.33409265029235       -169.31387794647455       -169.30031621041078       -169.31591918864427       -169.55843558209168       -169.40068037826171       -169.17905690150099       -168.91528315321810       -168.63764813751175       -168.44964954665858       -168.31584392239500       -168.19993761115245       -168.07916912611395       -167.99874144996218       -167.96170467824905       -167.91287434564708       -167.81584378989709       -167.75628153767437       -167.73811003327623       -167.73743742174148       -167.74139549996329       -167.76703736950083       -167.84913670402520       -168.10662871901283       -168.68625873116994       -169.14062219078755       -169.02682027309399       -168.99036099349240       -168.97614855187544       -168.98409739210740       -169.02898779564308       -169.10702811107981       -169.29538311382501       -169.69546980160479       -169.36589723891410       -169.12386771028025       -168.90184467352904       -168.75618908789477       -168.70070491668227       -168.69128452127882       -168.68994345132177       -168.70822801171195       -168.76086136420187       -168.83757466745143       -168.92496115920380       -169.01020854439324       -169.11569638108040       -169.26808920347909       -169.23129617593381       -169.22215915530401       -169.21782230178766       -169.21949900807462       -169.24750317785882       -169.32599042930087       -169.27224633880547       -169.18217774709052       -169.13236747976157       -169.11800397439836       -169.11043154343406       -169.05786464637904       -168.98942129308998       -168.93204265558177       -168.88401661433383       -168.84105220109592       -168.80210206001408       -168.76870990311272       -168.74365617914958       -168.72874761704722       -168.72301209882778       -168.72235287120301       -168.72313500485373       -168.73070740465664       -168.75542222938316       -168.80993928286915       -168.89591312374498       -168.94645689135572       -168.93900761038861       -168.91110422914664       -168.88520694872099       -168.87563538642311       -168.87436328544109       -168.87464931527180       -168.87941383509974       -168.89175415000625       -168.91160327324789       -168.93840192490239       -168.97195870148255       -169.01205634279370       -169.05858988460488       -169.11271290388243       -169.17705062472183       -169.25662764968962       -169.35645985005112       -169.29406949856613       -169.19778644263388       -169.14806875680813       -169.12890323496157       -169.12606218126928       -169.12763224706413       -169.13082482472763       -169.14274573593943       -169.16774692755175       -169.20830748024269       -169.26471390964619       -169.33560170582479       -169.41844515710042       -169.50895294533680       -169.60191573797442       -169.69350903670826       -169.78193703472340       -169.86612050328964       -169.94593752657772       -170.02429434094782       -170.10767507173620       -170.20545679225066       -170.21370811485104       -170.10987184301138       -169.99804116810841       -169.88366650372473       -169.76812729099277       -169.65087341789041       -169.53331741418862       -169.42081200452705       -169.32011490083988       -169.23630478412107       -169.17046787465605       -169.11563571834006       -169.05850302828298       -168.99172881535947       -168.91736784818787       -168.84402615582508       -168.78210379430018       -168.73867844920579       -168.71523236464770       -168.70765663760466       -168.70736404846969       -168.70911548270684       -168.71975445729635       -168.74609064954390       -168.78886279887459       -168.84167467678586       -168.89642804172081       -168.95217601172700       -169.01350608137162       -169.08475504541536       -169.16708593515690       -169.25864262662043       -169.35796612932097       -169.46678466562651       -169.58852110610155       -169.72727881300762       -169.88802397538763       -170.07454170243039       -170.28489752429024       -170.51038477289725       -170.74325569880449       -170.98150746701467       -171.22253213045670       -171.46006948324742       -171.68723620203286       -171.90484588650679       -172.11888791558351       -172.33216980082588       -172.53737590858753       -172.72362214146563       -172.88080235739019       -173.00482652678855       -173.09881513418813       -173.16122357531654       -173.20338446154119       -173.22717635948914       -173.24043657480121       -173.24702295543938       -173.25019033559752       -173.25159863953721       -173.25219401590405       -173.25237769218688       -173.25237841552737       -173.25237841565004       -173.25237841565021       -173.25237841565001       -173.25237841565013       -173.25237841564973       -173.25237841565007       -173.25237841565004       -173.25237841565018       -173.25237841564956       -173.25237841565004       -173.25237841564973       -173.25237841564976       -173.25237841565018       -173.25237841564999       -173.25237841564999       -173.25237841564973       -173.25237841564984       -173.25237841565001       -173.25237841565004     
bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> allocating hessian with dimension        114
 potential> Energy for last cycle=                                -168.4993197591
 potential> RMS force:                                            .9335741375E-02   |gradient|=.9967844120E-01
 Smallest eigenvalue=    -6.389324524    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.994867E-01   -0.638932E+01  0.155670E-01 0.550000E-01    0.134533E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4985386        0.9733934914E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.4985387        0.7154858512E-03 after      1 steps, step:  0.10801E-04
 mylbfgs> Energy and RMS force=    -168.4985388        0.4266405072E-03 after      2 steps, step:  0.40744E-04
 mylbfgs> Energy and RMS force=    -168.4985389        0.5662836773E-03 after      3 steps, step:  0.26591E-04
 bfgsts> RMS grad=      0.0005790 subspace grad=      0.0005663 unscaled EF step length=      0.0155670

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.4985388887
 potential> RMS force:                                            .5789562946E-03   |gradient|=.6181561662E-02
 Smallest eigenvalue=    -6.223164376     overlap with previous vector=   -0.9998794298    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.133813E-02   -0.622316E+01 -0.215024E-03 0.659450E-01    0.203627E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4985387        0.5651258211E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.4985388        0.5842118362E-03 after      1 steps, step:  0.37037E-04
 mylbfgs> Energy and RMS force=    -168.4985392        0.9386203782E-03 after      2 steps, step:  0.19464E-03
 mylbfgs> Energy and RMS force=    -168.4985392        0.2157540392E-02 after      3 steps, step:  0.38224E-03
 bfgsts> RMS grad=      0.0021575 subspace grad=      0.0021575 unscaled EF step length=      0.0002150

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.4985392204
 potential> RMS force:                                            .2157540392E-02   |gradient|=.2303622760E-01
 Smallest eigenvalue=    -6.219497841     overlap with previous vector=    0.9999998488    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.160237E-05   -0.621950E+01 -0.257637E-06 0.790681E-01    0.245690E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4985392        0.2157540387E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.4985397        0.5962730033E-03 after      1 steps, step:  0.51059E-04
 mylbfgs> Energy and RMS force=    -168.4985399        0.3409173435E-03 after      2 steps, step:  0.40235E-04
 mylbfgs> Energy and RMS force=    -168.4985399        0.2314865121E-03 after      3 steps, step:  0.76737E-04
 energy increase:    -168.498539925817     to     -168.498539915673     decreasing step to  0.45031562E-05
 mylbfgs> Energy and RMS force=    -168.4985399        0.1981529894E-03 after      4 steps, step:  0.45032E-05
 mylbfgs> Energy and RMS force=    -168.4985400        0.1935394656E-03 after      5 steps, step:  0.39564E-04
 mylbfgs> Energy and RMS force=    -168.4985400        0.1848417701E-03 after      6 steps, step:  0.28120E-04
 mylbfgs> Energy and RMS force=    -168.4985400        0.5720643794E-03 after      7 steps, step:  0.65829E-04
 mylbfgs> Energy and RMS force=    -168.4985400        0.1691934906E-03 after      8 steps, step:  0.11560E-04
 mylbfgs> Energy and RMS force=    -168.4985400        0.1397025957E-03 after      9 steps, step:  0.97758E-05
 mylbfgs> Energy and RMS force=    -168.4985400        0.1775458101E-03 after     10 steps, step:  0.26367E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.3276213220E-03 after     11 steps, step:  0.44732E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1839210549E-03 after     12 steps, step:  0.43202E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1211556222E-03 after     13 steps, step:  0.21398E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1494492495E-03 after     14 steps, step:  0.26935E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1244042225E-03 after     15 steps, step:  0.12871E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.8954867838E-04 after     16 steps, step:  0.42377E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.9681521788E-04 after     17 steps, step:  0.14769E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1125917455E-03 after     18 steps, step:  0.12899E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.1096523408E-03 after     19 steps, step:  0.12650E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.3189799642E-03 after     20 steps, step:  0.70578E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.6705795804E-04 after     21 steps, step:  0.67605E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.4981559109E-04 after     22 steps, step:  0.83387E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.7357665439E-04 after     23 steps, step:  0.94867E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1032803383E-03 after     24 steps, step:  0.23060E-04
 mylbfgs> Energy and RMS force=    -168.4985401        0.4178913313E-04 after     25 steps, step:  0.62721E-05
 bfgsts> RMS grad=      0.0000418 subspace grad=      0.0000418 unscaled EF step length=      0.0000003

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.4985401282
 potential> RMS force:                                            .4178913726E-04   |gradient|=.4461858886E-03
 Smallest eigenvalue=    -6.213534364     overlap with previous vector=    0.9999999206    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.191518E-06   -0.621353E+01 -0.308227E-07 0.948026E-01    0.520249E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4985401        0.4178913341E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.4985401        0.3570114462E-04 after      1 steps, step:  0.67948E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.3521626262E-04 after      2 steps, step:  0.97653E-05
 energy increase:    -168.498540129394     to     -168.498540128790     decreasing step to  0.13714794E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2950314752E-04 after      3 steps, step:  0.13715E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2943798467E-04 after      4 steps, step:  0.86846E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.3311522717E-04 after      5 steps, step:  0.65816E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.6529576391E-04 after      6 steps, step:  0.81345E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2096524682E-04 after      7 steps, step:  0.24889E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1761211025E-04 after      8 steps, step:  0.26407E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2110517234E-04 after      9 steps, step:  0.49626E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.3735122907E-04 after     10 steps, step:  0.60078E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1641527705E-04 after     11 steps, step:  0.41826E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1497881103E-04 after     12 steps, step:  0.12099E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2914258564E-04 after     13 steps, step:  0.58474E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2949001968E-04 after     14 steps, step:  0.43521E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1451323934E-04 after     15 steps, step:  0.11166E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.9015718149E-05 after     16 steps, step:  0.21112E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.9257939071E-05 after     17 steps, step:  0.27071E-05
 energy increase:    -168.498540132813     to     -168.498540132679     decreasing step to  0.47452000E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.7728836289E-05 after     18 steps, step:  0.47452E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.7397389193E-05 after     19 steps, step:  0.31334E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.1824243664E-04 after     20 steps, step:  0.29045E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.6818720874E-05 after     21 steps, step:  0.88277E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.7297801897E-05 after     22 steps, step:  0.10799E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.8692188569E-05 after     23 steps, step:  0.18328E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2544193976E-04 after     24 steps, step:  0.36377E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.6178263189E-05 after     25 steps, step:  0.71399E-06
 bfgsts> RMS grad=      0.0000062 subspace grad=      0.0000062 unscaled EF step length=      0.0000000

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.4985401331
 potential> RMS force:                                            .6178263346E-05   |gradient|=.6596580121E-04
 Smallest eigenvalue=    -6.213440699     overlap with previous vector=    0.9999999974    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.151186E-07   -0.621344E+01 -0.243322E-08 0.113668E+00    0.219816E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4985401        0.6178263183E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.4985401        0.4625048385E-05 after      1 steps, step:  0.39164E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.5548279098E-05 after      2 steps, step:  0.11019E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.6767495029E-05 after      3 steps, step:  0.15791E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.9296765845E-05 after      4 steps, step:  0.24311E-05
 mylbfgs> Energy and RMS force=    -168.4985401        0.2718027271E-05 after      5 steps, step:  0.47574E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.2233932805E-05 after      6 steps, step:  0.19427E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.3654260214E-05 after      7 steps, step:  0.39935E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.1986100683E-05 after      8 steps, step:  0.41249E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.1582575539E-05 after      9 steps, step:  0.25294E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.3373124938E-05 after     10 steps, step:  0.68483E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.1037208404E-05 after     11 steps, step:  0.12282E-06
 mylbfgs> Energy and RMS force=    -168.4985401        0.8864820363E-06 after     12 steps, step:  0.88425E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0015795846
 mylbfgs> Final energy is   -168.49854013313870    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7897877336
 potential> RMS force:                                            .6807894012E-02   |gradient|=.7268841710E-01
 Smallest eigenvalue=    -4.279181455    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.704877E-01   -0.427918E+01 -0.164678E-01 0.550000E-01    0.142783E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7892023        0.1762803003E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7892028        0.1323605038E-02 after      1 steps, step:  0.35425E-04
 mylbfgs> Energy and RMS force=    -168.7892040        0.1608277419E-02 after      2 steps, step:  0.11556E-03
 mylbfgs> Energy and RMS force=    -168.7892055        0.2358620359E-02 after      3 steps, step:  0.19926E-03
 bfgsts> RMS grad=      0.0023603 subspace grad=      0.0023586 unscaled EF step length=      0.0164678

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7892055307
 potential> RMS force:                                            .2360279290E-02   |gradient|=.2520088667E-01
 Smallest eigenvalue=    -4.161783213     overlap with previous vector=    0.9995834343    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.131983E-02   -0.416178E+01 -0.317131E-03 0.659450E-01    0.347973E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7892053        0.2356554700E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7892081        0.3617442664E-02 after      1 steps, step:  0.56347E-03
 mylbfgs> Energy and RMS force=    -168.7892106        0.3390059900E-02 after      2 steps, step:  0.53699E-03
 mylbfgs> Energy and RMS force=    -168.7892125        0.1698050007E-02 after      3 steps, step:  0.17574E-03
 bfgsts> RMS grad=      0.0016981 subspace grad=      0.0016981 unscaled EF step length=      0.0003171

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7892124990
 potential> RMS force:                                            .1698053005E-02   |gradient|=.1813024482E-01
 Smallest eigenvalue=    -4.130606237     overlap with previous vector=    0.9999916848    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.271076E-04   -0.413061E+01 -0.656261E-05 0.790681E-01    0.715553E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7892125        0.1698051025E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7892135        0.1145550984E-02 after      1 steps, step:  0.15661E-03
 mylbfgs> Energy and RMS force=    -168.7892140        0.1246015486E-02 after      2 steps, step:  0.14041E-03
 mylbfgs> Energy and RMS force=    -168.7892150        0.1321955500E-02 after      3 steps, step:  0.29278E-03
 mylbfgs> Energy and RMS force=    -168.7892157        0.1849732953E-02 after      4 steps, step:  0.35580E-03
 mylbfgs> Energy and RMS force=    -168.7892162        0.9840595124E-03 after      5 steps, step:  0.91982E-04
 mylbfgs> Energy and RMS force=    -168.7892164        0.5518825891E-03 after      6 steps, step:  0.51913E-04
 mylbfgs> Energy and RMS force=    -168.7892165        0.4979006532E-03 after      7 steps, step:  0.32349E-04
 mylbfgs> Energy and RMS force=    -168.7892167        0.7052620153E-03 after      8 steps, step:  0.97587E-04
 mylbfgs> Energy and RMS force=    -168.7892168        0.1175672705E-02 after      9 steps, step:  0.13344E-03
 mylbfgs> Energy and RMS force=    -168.7892170        0.4972482068E-03 after     10 steps, step:  0.21988E-04
 mylbfgs> Energy and RMS force=    -168.7892171        0.4144949972E-03 after     11 steps, step:  0.34545E-04
 mylbfgs> Energy and RMS force=    -168.7892171        0.4548839162E-03 after     12 steps, step:  0.60097E-04
 mylbfgs> Energy and RMS force=    -168.7892172        0.1097003010E-02 after     13 steps, step:  0.10899E-03
 mylbfgs> Energy and RMS force=    -168.7892173        0.3205234482E-03 after     14 steps, step:  0.31039E-04
 mylbfgs> Energy and RMS force=    -168.7892173        0.2348270133E-03 after     15 steps, step:  0.90879E-05
 mylbfgs> Energy and RMS force=    -168.7892173        0.2253383263E-03 after     16 steps, step:  0.28497E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.4060684198E-03 after     17 steps, step:  0.43138E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.1798205008E-03 after     18 steps, step:  0.26730E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.1399135684E-03 after     19 steps, step:  0.14477E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.1449085187E-03 after     20 steps, step:  0.23489E-04
 energy increase:    -168.789217398880     to     -168.789217398297     decreasing step to  0.30788340E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.1310495106E-03 after     21 steps, step:  0.30788E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.1180930018E-03 after     22 steps, step:  0.26119E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.9755259064E-04 after     23 steps, step:  0.17598E-04
 energy increase:    -168.789217417138     to     -168.789217413898     decreasing step to  0.33744132E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.7437374695E-04 after     24 steps, step:  0.33744E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.5633638941E-04 after     25 steps, step:  0.21337E-04
 bfgsts> RMS grad=      0.0000563 subspace grad=      0.0000563 unscaled EF step length=      0.0000066

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7892174237
 potential> RMS force:                                            .5633700052E-04   |gradient|=.6015145631E-03
 Smallest eigenvalue=    -4.126655441     overlap with previous vector=   -0.9999988941    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.259695E-05   -0.412666E+01 -0.629311E-06 0.948026E-01    0.690821E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7892174        0.5633647528E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7892174        0.8742801906E-04 after      1 steps, step:  0.96730E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.4639956631E-04 after      2 steps, step:  0.10318E-04
 mylbfgs> Energy and RMS force=    -168.7892174        0.5276869188E-04 after      3 steps, step:  0.59434E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.3900769151E-04 after      4 steps, step:  0.68146E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.2831793616E-04 after      5 steps, step:  0.29906E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.4816876812E-04 after      6 steps, step:  0.54521E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.2456488228E-04 after      7 steps, step:  0.16944E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.1628765724E-04 after      8 steps, step:  0.72499E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.1278970786E-04 after      9 steps, step:  0.20823E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.2833652781E-04 after     10 steps, step:  0.26177E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.1549681653E-04 after     11 steps, step:  0.12283E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.9909308844E-05 after     12 steps, step:  0.20066E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.1043602383E-04 after     13 steps, step:  0.10481E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.2447042996E-04 after     14 steps, step:  0.33419E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.9068331801E-05 after     15 steps, step:  0.73360E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.8152497180E-05 after     16 steps, step:  0.59462E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.9468717965E-05 after     17 steps, step:  0.13841E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.3435259228E-04 after     18 steps, step:  0.25804E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.6425057127E-05 after     19 steps, step:  0.91308E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.4323570815E-05 after     20 steps, step:  0.32286E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.4937384087E-05 after     21 steps, step:  0.12631E-05
 mylbfgs> Energy and RMS force=    -168.7892174        0.8907446280E-05 after     22 steps, step:  0.92375E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.3431111446E-05 after     23 steps, step:  0.48566E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.2742701356E-05 after     24 steps, step:  0.24061E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.3170468697E-05 after     25 steps, step:  0.32080E-06
 bfgsts> RMS grad=      0.0000032 subspace grad=      0.0000032 unscaled EF step length=      0.0000006

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7892174320
 potential> RMS force:                                            .3170468727E-05   |gradient|=.3385134270E-04
 Smallest eigenvalue=    -4.126482737     overlap with previous vector=   -0.9999999980    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.480574E-08   -0.412648E+01 -0.116461E-08 0.113668E+00    0.244961E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7892174        0.3170468696E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7892174        0.6010937174E-05 after      1 steps, step:  0.65083E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.3212454815E-05 after      2 steps, step:  0.48239E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.1970313414E-05 after      3 steps, step:  0.10572E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.1777773868E-05 after      4 steps, step:  0.25213E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.1502991381E-05 after      5 steps, step:  0.32133E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.4565900720E-05 after      6 steps, step:  0.64384E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.1061775841E-05 after      7 steps, step:  0.11509E-06
 mylbfgs> Energy and RMS force=    -168.7892174        0.8117514878E-06 after      8 steps, step:  0.37894E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0018789070
 mylbfgs> Final energy is   -168.78921743204717    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3561598216
 potential> RMS force:                                            .1103708019E-02   |gradient|=.1178437689E-01
 Smallest eigenvalue=    -4.691699069    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.100619E-01   -0.469170E+01  0.214461E-02 0.550000E-01    0.211029E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3561490        0.5618081867E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3561490        0.5063313639E-03 after      1 steps, step:  0.35982E-05
 mylbfgs> Energy and RMS force=    -168.3561492        0.7425313269E-03 after      2 steps, step:  0.50512E-04
 mylbfgs> Energy and RMS force=    -168.3561494        0.9232596268E-03 after      3 steps, step:  0.67440E-04
 bfgsts> RMS grad=      0.0009233 subspace grad=      0.0009233 unscaled EF step length=      0.0021446

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3561494176
 potential> RMS force:                                            .9232647726E-03   |gradient|=.9857770224E-02
 Smallest eigenvalue=    -4.666359279     overlap with previous vector=    0.9999971710    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.327543E-04   -0.466636E+01  0.701925E-05 0.659450E-01    0.719203E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3561494        0.9232598022E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3561499        0.1091225550E-02 after      1 steps, step:  0.17753E-03
 mylbfgs> Energy and RMS force=    -168.3561501        0.2139421734E-02 after      2 steps, step:  0.47393E-03
 mylbfgs> Energy and RMS force=    -168.3561509        0.8278925517E-03 after      3 steps, step:  0.85941E-04
 mylbfgs> Energy and RMS force=    -168.3561513        0.5897901743E-03 after      4 steps, step:  0.11923E-03
 mylbfgs> Energy and RMS force=    -168.3561515        0.1132117905E-02 after      5 steps, step:  0.23397E-03
 mylbfgs> Energy and RMS force=    -168.3561516        0.5417788793E-03 after      6 steps, step:  0.96036E-04
 mylbfgs> Energy and RMS force=    -168.3561517        0.2886635110E-03 after      7 steps, step:  0.21986E-04
 mylbfgs> Energy and RMS force=    -168.3561517        0.2250933207E-03 after      8 steps, step:  0.20677E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.3634481037E-03 after      9 steps, step:  0.41662E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.2309152707E-03 after     10 steps, step:  0.34575E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1385564575E-03 after     11 steps, step:  0.88414E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1059343852E-03 after     12 steps, step:  0.19247E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1207091344E-03 after     13 steps, step:  0.17450E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1171564298E-03 after     14 steps, step:  0.20246E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.8357283361E-04 after     15 steps, step:  0.75190E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.6540910586E-04 after     16 steps, step:  0.54900E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.6715788159E-04 after     17 steps, step:  0.92954E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1070099730E-03 after     18 steps, step:  0.14758E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.7628771440E-04 after     19 steps, step:  0.84928E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.8241183030E-04 after     20 steps, step:  0.17653E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1150330653E-03 after     21 steps, step:  0.17213E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.9010391643E-04 after     22 steps, step:  0.18913E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1353998965E-03 after     23 steps, step:  0.27413E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.7797389147E-04 after     24 steps, step:  0.11057E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.7275332392E-04 after     25 steps, step:  0.43002E-05
 bfgsts> RMS grad=      0.0000728 subspace grad=      0.0000728 unscaled EF step length=      0.0000070

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3561518319
 potential> RMS force:                                            .7275687543E-04   |gradient|=.7768308523E-03
 Smallest eigenvalue=    -4.662294569     overlap with previous vector=    0.9999969646    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.781305E-05   -0.466229E+01 -0.167580E-05 0.653509E-01    0.176529E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3561518        0.7275319599E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3561518        0.1212824864E-03 after      1 steps, step:  0.20115E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1116980012E-03 after      2 steps, step:  0.20912E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.5256201685E-04 after      3 steps, step:  0.39121E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.4706568648E-04 after      4 steps, step:  0.11392E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.5472515066E-04 after      5 steps, step:  0.12897E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.1376063651E-03 after      6 steps, step:  0.29280E-04
 mylbfgs> Energy and RMS force=    -168.3561518        0.2642493671E-04 after      7 steps, step:  0.56429E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2131035323E-04 after      8 steps, step:  0.17842E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2647783209E-04 after      9 steps, step:  0.33479E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.5310691135E-04 after     10 steps, step:  0.80286E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2215930454E-04 after     11 steps, step:  0.19875E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1644000088E-04 after     12 steps, step:  0.38496E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1591885906E-04 after     13 steps, step:  0.44242E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.3479668489E-04 after     14 steps, step:  0.54410E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2344532950E-04 after     15 steps, step:  0.36183E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1156402045E-04 after     16 steps, step:  0.21759E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.8918222285E-05 after     17 steps, step:  0.10004E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1355339991E-04 after     18 steps, step:  0.21543E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2986891505E-04 after     19 steps, step:  0.28795E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1251658700E-04 after     20 steps, step:  0.91362E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.9506484184E-05 after     21 steps, step:  0.17121E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.1066356762E-04 after     22 steps, step:  0.29807E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2615214505E-04 after     23 steps, step:  0.37806E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.7945293341E-05 after     24 steps, step:  0.19098E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.7449269889E-05 after     25 steps, step:  0.95730E-06
 bfgsts> RMS grad=      0.0000074 subspace grad=      0.0000074 unscaled EF step length=      0.0000017

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3561518461
 potential> RMS force:                                            .7449269984E-05   |gradient|=.7953643854E-04
 Smallest eigenvalue=    -4.662113989     overlap with previous vector=    0.9999999943    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.138913E-07   -0.466211E+01  0.297962E-08 0.783557E-01    0.307622E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3561518        0.7449269869E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3561518        0.9928839370E-05 after      1 steps, step:  0.17100E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.2034614852E-04 after      2 steps, step:  0.26419E-05
 mylbfgs> Energy and RMS force=    -168.3561518        0.6771957100E-05 after      3 steps, step:  0.36210E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.4469215900E-05 after      4 steps, step:  0.26473E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.4415741583E-05 after      5 steps, step:  0.35338E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.6350265661E-05 after      6 steps, step:  0.64504E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.4004789788E-05 after      7 steps, step:  0.47603E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.1771452910E-05 after      8 steps, step:  0.15048E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.1514131790E-05 after      9 steps, step:  0.89311E-07
 mylbfgs> Energy and RMS force=    -168.3561518        0.2366201612E-05 after     10 steps, step:  0.29994E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.3775140542E-05 after     11 steps, step:  0.47367E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.2124652507E-05 after     12 steps, step:  0.25897E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.1686006103E-05 after     13 steps, step:  0.38168E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.1880313146E-05 after     14 steps, step:  0.31817E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.2440394957E-05 after     15 steps, step:  0.42385E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.1158403773E-05 after     16 steps, step:  0.70456E-07
 mylbfgs> Energy and RMS force=    -168.3561518        0.1118326941E-05 after     17 steps, step:  0.87283E-07
 mylbfgs> Energy and RMS force=    -168.3561518        0.1452146668E-05 after     18 steps, step:  0.17926E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.3206156466E-05 after     19 steps, step:  0.42521E-06
 mylbfgs> Energy and RMS force=    -168.3561518        0.8423019492E-06 after     20 steps, step:  0.68947E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0024645372
 mylbfgs> Final energy is   -168.35615184622577    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4763836086
 potential> RMS force:                                            .1489800634E-02   |gradient|=.1590671795E-01
 Smallest eigenvalue=    -3.087971366    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.111273E-01   -0.308797E+01 -0.360338E-02 0.550000E-01    0.145506E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4763634        0.1063113026E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4763635        0.9819449362E-03 after      1 steps, step:  0.12884E-04
 mylbfgs> Energy and RMS force=    -169.4763649        0.2378645872E-02 after      2 steps, step:  0.17597E-03
 mylbfgs> Energy and RMS force=    -169.4763670        0.3928715352E-02 after      3 steps, step:  0.33747E-03
 bfgsts> RMS grad=      0.0039287 subspace grad=      0.0039287 unscaled EF step length=      0.0036034

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4763669505
 potential> RMS force:                                            .3928745708E-02   |gradient|=.4194752536E-01
 Smallest eigenvalue=    -2.996763781     overlap with previous vector=    0.9999859085    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.151003E-03   -0.299676E+01 -0.503886E-04 0.659450E-01    0.216830E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4763669        0.3928719227E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4763707        0.4129369694E-02 after      1 steps, step:  0.72979E-03
 energy increase:    -169.476370662543     to     -169.476364325673     decreasing step to  0.12640954E-03
 mylbfgs> Energy and RMS force=    -169.4763716        0.3680745772E-02 after      2 steps, step:  0.12641E-03
 mylbfgs> Energy and RMS force=    -169.4763735        0.1869519848E-02 after      3 steps, step:  0.73358E-03
 mylbfgs> Energy and RMS force=    -169.4763739        0.9460356393E-03 after      4 steps, step:  0.87562E-04
 mylbfgs> Energy and RMS force=    -169.4763739        0.4302873783E-03 after      5 steps, step:  0.12496E-04
 mylbfgs> Energy and RMS force=    -169.4763740        0.3836107961E-03 after      6 steps, step:  0.24809E-04
 mylbfgs> Energy and RMS force=    -169.4763741        0.4937749207E-03 after      7 steps, step:  0.60019E-04
 mylbfgs> Energy and RMS force=    -169.4763741        0.4455946242E-03 after      8 steps, step:  0.49421E-04
 mylbfgs> Energy and RMS force=    -169.4763741        0.4983636437E-03 after      9 steps, step:  0.71391E-04
 mylbfgs> Energy and RMS force=    -169.4763742        0.1536542462E-03 after     10 steps, step:  0.23566E-04
 mylbfgs> Energy and RMS force=    -169.4763742        0.1450716143E-03 after     11 steps, step:  0.11014E-04
 mylbfgs> Energy and RMS force=    -169.4763742        0.1710441789E-03 after     12 steps, step:  0.26745E-04
 mylbfgs> Energy and RMS force=    -169.4763742        0.2121902274E-03 after     13 steps, step:  0.36692E-04
 energy increase:    -169.476374216787     to     -169.476374187687     decreasing step to  0.58865478E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.1791685224E-03 after     14 steps, step:  0.58865E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.7318016696E-04 after     15 steps, step:  0.27567E-04
 mylbfgs> Energy and RMS force=    -169.4763742        0.7838884778E-04 after     16 steps, step:  0.65850E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.5779965585E-04 after     17 steps, step:  0.42959E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.3878868739E-04 after     18 steps, step:  0.97076E-05
 energy increase:    -169.476374233999     to     -169.476374233327     decreasing step to  0.78215550E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.3023386292E-04 after     19 steps, step:  0.78216E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.2003277266E-04 after     20 steps, step:  0.48782E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.3522774557E-04 after     21 steps, step:  0.25151E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.1391124694E-04 after     22 steps, step:  0.12259E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.1170384491E-04 after     23 steps, step:  0.69117E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.1498284297E-04 after     24 steps, step:  0.15793E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.1573390519E-04 after     25 steps, step:  0.16372E-05
 bfgsts> RMS grad=      0.0000157 subspace grad=      0.0000157 unscaled EF step length=      0.0000504

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4763742352
 potential> RMS force:                                            .1573392618E-04   |gradient|=.1679923610E-03
 Smallest eigenvalue=    -3.001084560     overlap with previous vector=   -0.9999998252    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.276801E-06   -0.300108E+01  0.922336E-07 0.790681E-01    0.386101E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4763742        0.1573390481E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4763742        0.7893522331E-05 after      1 steps, step:  0.46511E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.7662874964E-05 after      2 steps, step:  0.10729E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.8745116593E-05 after      3 steps, step:  0.88245E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.9451289908E-05 after      4 steps, step:  0.24176E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.9216649508E-05 after      5 steps, step:  0.11068E-05
 mylbfgs> Energy and RMS force=    -169.4763742        0.5578011232E-05 after      6 steps, step:  0.33856E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.4516165652E-05 after      7 steps, step:  0.60322E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.7121862827E-05 after      8 steps, step:  0.74184E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.4253955736E-05 after      9 steps, step:  0.51748E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.3323274345E-05 after     10 steps, step:  0.60135E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.4274646081E-05 after     11 steps, step:  0.52333E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.2412960293E-05 after     12 steps, step:  0.47075E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.2010818570E-05 after     13 steps, step:  0.28709E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.3813749591E-05 after     14 steps, step:  0.31602E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.1544917241E-05 after     15 steps, step:  0.73029E-07
 mylbfgs> Energy and RMS force=    -169.4763742        0.1339566901E-05 after     16 steps, step:  0.90915E-07
 mylbfgs> Energy and RMS force=    -169.4763742        0.1290242453E-05 after     17 steps, step:  0.14509E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.2514126942E-05 after     18 steps, step:  0.23280E-06
 mylbfgs> Energy and RMS force=    -169.4763742        0.9419901063E-06 after     19 steps, step:  0.13108E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0026881540
 mylbfgs> Final energy is   -169.47637423546135    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000001
 Converged to TS (number of iterations):          3
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.3299918003
 potential> RMS force:                                            .1726741290E-02   |gradient|=.1843655188E-01
 Smallest eigenvalue=    -3.363034973    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.175369E-01   -0.336303E+01 -0.521447E-02 0.550000E-01    0.114941E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3299457        0.4825773797E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.3299457        0.3514517425E-03 after      1 steps, step:  0.26548E-05
 mylbfgs> Energy and RMS force=    -169.3299458        0.2950242433E-03 after      2 steps, step:  0.97675E-05
 mylbfgs> Energy and RMS force=    -169.3299458        0.4181281721E-03 after      3 steps, step:  0.11869E-04
 bfgsts> RMS grad=      0.0004186 subspace grad=      0.0004181 unscaled EF step length=      0.0052145

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.3299457859
 potential> RMS force:                                            .4185761986E-03   |gradient|=.4469170827E-02
 Smallest eigenvalue=    -3.285792270     overlap with previous vector=    0.9999632153    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.226516E-03   -0.328579E+01 -0.689379E-04 0.659450E-01    0.151490E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3299458        0.4180374900E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.3299458        0.6550844029E-03 after      1 steps, step:  0.43931E-04
 mylbfgs> Energy and RMS force=    -169.3299459        0.6874081810E-03 after      2 steps, step:  0.65273E-04
 mylbfgs> Energy and RMS force=    -169.3299461        0.8002664405E-03 after      3 steps, step:  0.17506E-03
 energy increase:    -169.329946130756     to     -169.329946034820     decreasing step to  0.30613894E-04
 mylbfgs> Energy and RMS force=    -169.3299462        0.6428169821E-03 after      4 steps, step:  0.30614E-04
 mylbfgs> Energy and RMS force=    -169.3299463        0.3758309111E-03 after      5 steps, step:  0.15989E-03
 mylbfgs> Energy and RMS force=    -169.3299464        0.3922586110E-03 after      6 steps, step:  0.76014E-04
 mylbfgs> Energy and RMS force=    -169.3299464        0.3462998530E-03 after      7 steps, step:  0.42769E-04
 mylbfgs> Energy and RMS force=    -169.3299465        0.3580047826E-03 after      8 steps, step:  0.11676E-03
 energy increase:    -169.329946525832     to     -169.329946492880     decreasing step to  0.97039470E-05
 mylbfgs> Energy and RMS force=    -169.3299465        0.2741783128E-03 after      9 steps, step:  0.97039E-05
 mylbfgs> Energy and RMS force=    -169.3299466        0.2093045796E-03 after     10 steps, step:  0.48649E-04
 mylbfgs> Energy and RMS force=    -169.3299466        0.2692979582E-03 after     11 steps, step:  0.32113E-04
 mylbfgs> Energy and RMS force=    -169.3299466        0.5059957601E-03 after     12 steps, step:  0.88817E-04
 mylbfgs> Energy and RMS force=    -169.3299467        0.2380839507E-03 after     13 steps, step:  0.18533E-04
 mylbfgs> Energy and RMS force=    -169.3299467        0.2087912905E-03 after     14 steps, step:  0.14382E-04
 mylbfgs> Energy and RMS force=    -169.3299467        0.2796722232E-03 after     15 steps, step:  0.38953E-04
 mylbfgs> Energy and RMS force=    -169.3299467        0.4121187896E-03 after     16 steps, step:  0.64396E-04
 mylbfgs> Energy and RMS force=    -169.3299467        0.1537908338E-03 after     17 steps, step:  0.12453E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.1297965410E-03 after     18 steps, step:  0.25947E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.1544003270E-03 after     19 steps, step:  0.31485E-04
 energy increase:    -169.329946766304     to     -169.329946765924     decreasing step to  0.68512205E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1379971091E-03 after     20 steps, step:  0.68512E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1217714965E-03 after     21 steps, step:  0.51808E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.2468675870E-03 after     22 steps, step:  0.34234E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.1140202411E-03 after     23 steps, step:  0.16529E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.1090078224E-03 after     24 steps, step:  0.82780E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1486681160E-03 after     25 steps, step:  0.32426E-04
 bfgsts> RMS grad=      0.0001487 subspace grad=      0.0001487 unscaled EF step length=      0.0000689

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.3299468137
 potential> RMS force:                                            .1486684791E-03   |gradient|=.1587344985E-02
 Smallest eigenvalue=    -3.277533280     overlap with previous vector=    0.9999986353    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.385407E-05   -0.327753E+01 -0.117591E-05 0.790681E-01    0.258930E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3299468        0.1486680423E-03 after      0 steps
 energy increase:    -169.329946813682     to     -169.329946794986     decreasing step to  0.67201480E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1032651418E-03 after      1 steps, step:  0.67201E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.6734709737E-04 after      2 steps, step:  0.27794E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.7684419527E-04 after      3 steps, step:  0.16819E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.2784644181E-03 after      4 steps, step:  0.53778E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.6185140148E-04 after      5 steps, step:  0.97809E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.4840164823E-04 after      6 steps, step:  0.40987E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.4876938107E-04 after      7 steps, step:  0.10202E-04
 energy increase:    -169.329946831729     to     -169.329946830240     decreasing step to  0.12632645E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.4146972958E-04 after      8 steps, step:  0.12633E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.4009529037E-04 after      9 steps, step:  0.11119E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.7286694581E-04 after     10 steps, step:  0.11109E-04
 mylbfgs> Energy and RMS force=    -169.3299468        0.3738548809E-04 after     11 steps, step:  0.55785E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.2521064113E-04 after     12 steps, step:  0.20435E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.2015515040E-04 after     13 steps, step:  0.26250E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.3428073732E-04 after     14 steps, step:  0.40044E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.2588659055E-04 after     15 steps, step:  0.53660E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1605969116E-04 after     16 steps, step:  0.31009E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1973051394E-04 after     17 steps, step:  0.50947E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1674777919E-04 after     18 steps, step:  0.21958E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.6114026933E-05 after     19 steps, step:  0.12173E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.5043543912E-05 after     20 steps, step:  0.48030E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.6827192674E-05 after     21 steps, step:  0.82733E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1364533218E-04 after     22 steps, step:  0.11144E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.6148219130E-05 after     23 steps, step:  0.56327E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.4087628923E-05 after     24 steps, step:  0.42675E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.3895938026E-05 after     25 steps, step:  0.55515E-06
 bfgsts> RMS grad=      0.0000039 subspace grad=      0.0000039 unscaled EF step length=      0.0000012

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.3299468361
 potential> RMS force:                                            .3895942625E-05   |gradient|=.4159728427E-04
 Smallest eigenvalue=    -3.276999689     overlap with previous vector=   -0.9999999684    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.610086E-07   -0.327700E+01  0.186172E-07 0.948026E-01    0.569795E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3299468        0.3895938433E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -169.3299468        0.1224992170E-04 after      1 steps, step:  0.82561E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.3704546609E-05 after      2 steps, step:  0.15489E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.2434711542E-05 after      3 steps, step:  0.15406E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.3513257219E-05 after      4 steps, step:  0.45488E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.4038998655E-05 after      5 steps, step:  0.57272E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1178770675E-04 after      6 steps, step:  0.12026E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.3050253005E-05 after      7 steps, step:  0.19974E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.2326296193E-05 after      8 steps, step:  0.86391E-07
 mylbfgs> Energy and RMS force=    -169.3299468        0.2767259066E-05 after      9 steps, step:  0.46299E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.3348368833E-05 after     10 steps, step:  0.64682E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.4268340062E-05 after     11 steps, step:  0.78445E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1663176429E-05 after     12 steps, step:  0.15824E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1642069737E-05 after     13 steps, step:  0.87989E-07
 mylbfgs> Energy and RMS force=    -169.3299468        0.2328981010E-05 after     14 steps, step:  0.40298E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.2587287674E-05 after     15 steps, step:  0.73531E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1032024841E-04 after     16 steps, step:  0.14926E-05
 mylbfgs> Energy and RMS force=    -169.3299468        0.1588486654E-05 after     17 steps, step:  0.44189E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1184852766E-05 after     18 steps, step:  0.60370E-07
 mylbfgs> Energy and RMS force=    -169.3299468        0.1200187097E-05 after     19 steps, step:  0.40649E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.3345592743E-05 after     20 steps, step:  0.45358E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1552254885E-05 after     21 steps, step:  0.26068E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1034513399E-05 after     22 steps, step:  0.30032E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.1133161485E-05 after     23 steps, step:  0.24726E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.4406498701E-05 after     24 steps, step:  0.51573E-06
 mylbfgs> Energy and RMS force=    -169.3299468        0.9849078794E-06 after     25 steps, step:  0.86518E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0017589049
 mylbfgs> Final energy is   -169.32994683612748    
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4208581981
 potential> RMS force:                                            .5110581371E-02   |gradient|=.5456607721E-01
 Smallest eigenvalue=    -2.658917902    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.484484E-01   -0.265892E+01 -0.182151E-01 0.550000E-01    0.750353E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204400        0.1939836604E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204407        0.1496290475E-02 after      1 steps, step:  0.42898E-04
 mylbfgs> Energy and RMS force=    -169.4204418        0.2002221827E-02 after      2 steps, step:  0.99386E-04
 mylbfgs> Energy and RMS force=    -169.4204445        0.3327569768E-02 after      3 steps, step:  0.28311E-03
 bfgsts> RMS grad=      0.0033442 subspace grad=      0.0033276 unscaled EF step length=      0.0182151

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4204445259
 potential> RMS force:                                            .3344238836E-02   |gradient|=.3570669974E-01
 Smallest eigenvalue=    -3.084113884     overlap with previous vector=    0.9971172504    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.249588E-02   -0.308411E+01  0.809268E-03 0.659450E-01    0.335699E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204435        0.3334377280E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204491        0.4753002251E-02 after      1 steps, step:  0.70141E-03
 energy increase:    -169.420449071501     to     -169.420448341859     decreasing step to  0.13937684E-03
 mylbfgs> Energy and RMS force=    -169.4204503        0.4687822060E-02 after      2 steps, step:  0.13938E-03
 mylbfgs> Energy and RMS force=    -169.4204577        0.3100191401E-02 after      3 steps, step:  0.12546E-02
 bfgsts> RMS grad=      0.0031002 subspace grad=      0.0031002 unscaled EF step length=      0.0008093

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4204577346
 potential> RMS force:                                            .3100247455E-02   |gradient|=.3310158468E-01
 Smallest eigenvalue=    -2.986053613     overlap with previous vector=   -0.9998116728    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.233734E-03   -0.298605E+01 -0.782751E-04 0.790681E-01    0.319365E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204577        0.3100155601E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204578        0.6000820910E-02 after      1 steps, step:  0.62568E-03
 mylbfgs> Energy and RMS force=    -169.4204610        0.1469461873E-02 after      2 steps, step:  0.19869E-03
 mylbfgs> Energy and RMS force=    -169.4204614        0.1131348293E-02 after      3 steps, step:  0.51313E-04
 bfgsts> RMS grad=      0.0011313 subspace grad=      0.0011313 unscaled EF step length=      0.0000783

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4204614220
 potential> RMS force:                                            .1131348333E-02   |gradient|=.1207949468E-01
 Smallest eigenvalue=    -2.961127591     overlap with previous vector=   -0.9999971075    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.127220E-05   -0.296113E+01  0.429632E-06 0.948026E-01    0.175503E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204614        0.1131348327E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204628        0.1269137972E-02 after      1 steps, step:  0.19910E-03
 mylbfgs> Energy and RMS force=    -169.4204639        0.2613496066E-02 after      2 steps, step:  0.31850E-03
 mylbfgs> Energy and RMS force=    -169.4204653        0.1722984071E-02 after      3 steps, step:  0.31231E-03
 mylbfgs> Energy and RMS force=    -169.4204672        0.1647791636E-02 after      4 steps, step:  0.61248E-03
 mylbfgs> Energy and RMS force=    -169.4204681        0.2859663934E-02 after      5 steps, step:  0.63381E-03
 mylbfgs> Energy and RMS force=    -169.4204690        0.1117951547E-02 after      6 steps, step:  0.79372E-04
 mylbfgs> Energy and RMS force=    -169.4204693        0.8187974686E-03 after      7 steps, step:  0.57271E-04
 mylbfgs> Energy and RMS force=    -169.4204696        0.7036681098E-03 after      8 steps, step:  0.66776E-04
 mylbfgs> Energy and RMS force=    -169.4204696        0.2139104279E-02 after      9 steps, step:  0.18168E-03
 mylbfgs> Energy and RMS force=    -169.4204700        0.6787161223E-03 after     10 steps, step:  0.25665E-04
 mylbfgs> Energy and RMS force=    -169.4204701        0.4499718442E-03 after     11 steps, step:  0.53435E-04
 mylbfgs> Energy and RMS force=    -169.4204703        0.5712951833E-03 after     12 steps, step:  0.12577E-03
 mylbfgs> Energy and RMS force=    -169.4204705        0.5953285090E-03 after     13 steps, step:  0.13127E-03
 energy increase:    -169.420470450699     to     -169.420470351613     decreasing step to  0.20831296E-04
 mylbfgs> Energy and RMS force=    -169.4204705        0.4981653176E-03 after     14 steps, step:  0.20831E-04
 mylbfgs> Energy and RMS force=    -169.4204706        0.3680950795E-03 after     15 steps, step:  0.11745E-03
 mylbfgs> Energy and RMS force=    -169.4204707        0.4065353625E-03 after     16 steps, step:  0.68956E-04
 mylbfgs> Energy and RMS force=    -169.4204707        0.8491487097E-03 after     17 steps, step:  0.13026E-03
 mylbfgs> Energy and RMS force=    -169.4204708        0.2404016706E-03 after     18 steps, step:  0.32285E-04
 mylbfgs> Energy and RMS force=    -169.4204708        0.2109678242E-03 after     19 steps, step:  0.14783E-04
 mylbfgs> Energy and RMS force=    -169.4204708        0.2428365647E-03 after     20 steps, step:  0.29671E-04
 mylbfgs> Energy and RMS force=    -169.4204708        0.6682556304E-03 after     21 steps, step:  0.55902E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.2203953360E-03 after     22 steps, step:  0.12023E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.1336524050E-03 after     23 steps, step:  0.18650E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.1338838534E-03 after     24 steps, step:  0.27699E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.2791271773E-03 after     25 steps, step:  0.27317E-04
 bfgsts> RMS grad=      0.0002791 subspace grad=      0.0002791 unscaled EF step length=      0.0000004

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4204709049
 potential> RMS force:                                            .2791278626E-03   |gradient|=.2980270032E-02
 Smallest eigenvalue=    -2.933119876     overlap with previous vector=    0.9999814212    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.676455E-05   -0.293312E+01 -0.230626E-05 0.939485E-01    0.934713E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204709        0.2791271495E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204709        0.8339235491E-04 after      1 steps, step:  0.15199E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.8056480934E-04 after      2 steps, step:  0.60326E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.9779050719E-04 after      3 steps, step:  0.13709E-04
 energy increase:    -169.420470920305     to     -169.420470919784     decreasing step to  0.21700325E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.8696583419E-04 after      4 steps, step:  0.21700E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.7154939966E-04 after      5 steps, step:  0.16673E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.5009194939E-04 after      6 steps, step:  0.10289E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.8979507476E-04 after      7 steps, step:  0.15652E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.6658589858E-04 after      8 steps, step:  0.49711E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.5319609317E-04 after      9 steps, step:  0.24007E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.5513264912E-04 after     10 steps, step:  0.10883E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.1173784584E-03 after     11 steps, step:  0.14993E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.4387267246E-04 after     12 steps, step:  0.23265E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2960843722E-04 after     13 steps, step:  0.49262E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.3802735282E-04 after     14 steps, step:  0.89721E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.3490280413E-04 after     15 steps, step:  0.98039E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.8428651782E-04 after     16 steps, step:  0.17748E-04
 mylbfgs> Energy and RMS force=    -169.4204709        0.2850210705E-04 after     17 steps, step:  0.27199E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2168903829E-04 after     18 steps, step:  0.34528E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2459265444E-04 after     19 steps, step:  0.56005E-05
 energy increase:    -169.420470939173     to     -169.420470938682     decreasing step to  0.13645332E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.1769496403E-04 after     20 steps, step:  0.13645E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.1772618961E-04 after     21 steps, step:  0.73164E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2325331696E-04 after     22 steps, step:  0.46665E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2287378574E-04 after     23 steps, step:  0.53124E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.1037056188E-04 after     24 steps, step:  0.15083E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.8543605910E-05 after     25 steps, step:  0.10233E-05
 bfgsts> RMS grad=      0.0000085 subspace grad=      0.0000085 unscaled EF step length=      0.0000023

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.4204709400
 potential> RMS force:                                            .8543607029E-05   |gradient|=.9122076080E-04
 Smallest eigenvalue=    -2.935238392     overlap with previous vector=    0.9999999266    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.512554E-07   -0.293524E+01  0.174621E-07 0.112644E+00    0.150861E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4204709        0.8543605680E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -169.4204709        0.9829066874E-05 after      1 steps, step:  0.12561E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.1793609795E-04 after      2 steps, step:  0.20042E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.6740503567E-05 after      3 steps, step:  0.67842E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.5504861581E-05 after      4 steps, step:  0.10567E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.6313038698E-05 after      5 steps, step:  0.17124E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.2031214370E-04 after      6 steps, step:  0.28210E-05
 mylbfgs> Energy and RMS force=    -169.4204709        0.5215012400E-05 after      7 steps, step:  0.57495E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.3600520887E-05 after      8 steps, step:  0.36722E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.5176580333E-05 after      9 steps, step:  0.67608E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.9133494341E-05 after     10 steps, step:  0.98345E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.5541071220E-05 after     11 steps, step:  0.85386E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.3612504820E-05 after     12 steps, step:  0.25179E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.3787785156E-05 after     13 steps, step:  0.57674E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.3377648321E-05 after     14 steps, step:  0.74028E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.8373130323E-05 after     15 steps, step:  0.91916E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.1986994985E-05 after     16 steps, step:  0.26551E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.1602968298E-05 after     17 steps, step:  0.60960E-07
 mylbfgs> Energy and RMS force=    -169.4204709        0.1984276782E-05 after     18 steps, step:  0.24690E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.4382921751E-05 after     19 steps, step:  0.38910E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.1904276756E-05 after     20 steps, step:  0.13292E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.1192370196E-05 after     21 steps, step:  0.23262E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.1142693460E-05 after     22 steps, step:  0.17754E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.3028601637E-05 after     23 steps, step:  0.28775E-06
 mylbfgs> Energy and RMS force=    -169.4204709        0.9145596972E-06 after     24 steps, step:  0.64491E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023236387
 mylbfgs> Final energy is   -169.42047094026339    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          6
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9875537872
 potential> RMS force:                                            .8247908422E-02   |gradient|=.8806356363E-01
 Smallest eigenvalue=    -5.843587506    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.879212E-01   -0.584359E+01 -0.150424E-01 0.550000E-01    0.756721E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9868893        0.7581185380E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9868893        0.5380619462E-03 after      1 steps, step:  0.65521E-05
 mylbfgs> Energy and RMS force=    -168.9868894        0.1827357101E-03 after      2 steps, step:  0.20148E-04
 mylbfgs> Energy and RMS force=    -168.9868894        0.1749183724E-03 after      3 steps, step:  0.74872E-05
 bfgsts> RMS grad=      0.0001854 subspace grad=      0.0001749 unscaled EF step length=      0.0150424

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9868894066
 potential> RMS force:                                            .1853539282E-03   |gradient|=.1979038395E-02
 Smallest eigenvalue=    -5.753495101     overlap with previous vector=    0.9998887709    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.673199E-03   -0.575350E+01 -0.117007E-03 0.659450E-01    0.765785E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9868894        0.1742766380E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9868894        0.2794837284E-03 after      1 steps, step:  0.38588E-04
 mylbfgs> Energy and RMS force=    -168.9868894        0.5832994361E-03 after      2 steps, step:  0.64260E-04
 mylbfgs> Energy and RMS force=    -168.9868895        0.4193607606E-03 after      3 steps, step:  0.47874E-04
 bfgsts> RMS grad=      0.0004194 subspace grad=      0.0004194 unscaled EF step length=      0.0001170

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9868895002
 potential> RMS force:                                            .4193607610E-03   |gradient|=.4477547661E-02
 Smallest eigenvalue=    -5.752233078     overlap with previous vector=    0.9999999342    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.564670E-06   -0.575223E+01 -0.981653E-07 0.790681E-01    0.579464E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9868895        0.4193607576E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9868896        0.2625782085E-03 after      1 steps, step:  0.12529E-03
 mylbfgs> Energy and RMS force=    -168.9868896        0.4081446990E-03 after      2 steps, step:  0.50986E-04
 mylbfgs> Energy and RMS force=    -168.9868896        0.1413437778E-03 after      3 steps, step:  0.73659E-05
 mylbfgs> Energy and RMS force=    -168.9868896        0.1078400753E-03 after      4 steps, step:  0.63507E-05
 mylbfgs> Energy and RMS force=    -168.9868896        0.1237034701E-03 after      5 steps, step:  0.86236E-05
 mylbfgs> Energy and RMS force=    -168.9868896        0.1911844899E-03 after      6 steps, step:  0.19077E-04
 mylbfgs> Energy and RMS force=    -168.9868896        0.1337044495E-03 after      7 steps, step:  0.20465E-04
 mylbfgs> Energy and RMS force=    -168.9868896        0.7622473749E-04 after      8 steps, step:  0.39997E-05
 mylbfgs> Energy and RMS force=    -168.9868896        0.7742353429E-04 after      9 steps, step:  0.92869E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.1028619803E-03 after     10 steps, step:  0.15033E-04
 mylbfgs> Energy and RMS force=    -168.9868897        0.1690844110E-03 after     11 steps, step:  0.33087E-04
 mylbfgs> Energy and RMS force=    -168.9868897        0.6202356114E-04 after     12 steps, step:  0.55728E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.4740845523E-04 after     13 steps, step:  0.24745E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.5500006171E-04 after     14 steps, step:  0.75084E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.9102506687E-04 after     15 steps, step:  0.12882E-04
 mylbfgs> Energy and RMS force=    -168.9868897        0.4236151689E-04 after     16 steps, step:  0.24612E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.3517532351E-04 after     17 steps, step:  0.62477E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.3673984780E-04 after     18 steps, step:  0.69676E-05
 energy increase:    -168.986889662445     to     -168.986889662147     decreasing step to  0.15981473E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.3564612416E-04 after     19 steps, step:  0.15981E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.3347196944E-04 after     20 steps, step:  0.14594E-04
 mylbfgs> Energy and RMS force=    -168.9868897        0.7854070197E-04 after     21 steps, step:  0.98998E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.2690941871E-04 after     22 steps, step:  0.28704E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.2287859883E-04 after     23 steps, step:  0.22651E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.2382062487E-04 after     24 steps, step:  0.44080E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.7638542502E-04 after     25 steps, step:  0.68976E-05
 bfgsts> RMS grad=      0.0000764 subspace grad=      0.0000764 unscaled EF step length=      0.0000001

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9868896655
 potential> RMS force:                                            .7638545345E-04   |gradient|=.8155734638E-03
 Smallest eigenvalue=    -5.749687321     overlap with previous vector=    0.9999997670    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.715838E-06   -0.574969E+01 -0.124500E-06 0.783557E-01    0.874792E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9868897        0.7638542401E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9868897        0.2005869781E-04 after      1 steps, step:  0.13780E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.1448886398E-04 after      2 steps, step:  0.10869E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.1760293895E-04 after      3 steps, step:  0.29100E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.2286234449E-04 after      4 steps, step:  0.42202E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.4127759627E-04 after      5 steps, step:  0.77084E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.1482098769E-04 after      6 steps, step:  0.95674E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.1349291183E-04 after      7 steps, step:  0.67620E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.1541066750E-04 after      8 steps, step:  0.23370E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.4653359603E-04 after      9 steps, step:  0.52834E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.1047552924E-04 after     10 steps, step:  0.88575E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.6491097616E-05 after     11 steps, step:  0.86013E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.6235647265E-05 after     12 steps, step:  0.19681E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.8561499321E-05 after     13 steps, step:  0.13714E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.6605932331E-05 after     14 steps, step:  0.13617E-05
 mylbfgs> Energy and RMS force=    -168.9868897        0.4041099188E-05 after     15 steps, step:  0.33242E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.3582524513E-05 after     16 steps, step:  0.43833E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.5105739653E-05 after     17 steps, step:  0.59104E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.3953605630E-05 after     18 steps, step:  0.54379E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.1980359980E-05 after     19 steps, step:  0.15605E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.1787800686E-05 after     20 steps, step:  0.26449E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.2089926929E-05 after     21 steps, step:  0.33576E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.5183868273E-05 after     22 steps, step:  0.74021E-06
 mylbfgs> Energy and RMS force=    -168.9868897        0.9398766022E-06 after     23 steps, step:  0.13301E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0027170383
 mylbfgs> Final energy is   -168.98688966717839    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000001
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8951317795
 potential> RMS force:                                            .6519909687E-02   |gradient|=.6961358593E-01
 Smallest eigenvalue=    -3.907073996    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.598189E-01   -0.390707E+01  0.153068E-01 0.550000E-01    0.480022E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8946891        0.2775939224E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.8946898        0.3292537791E-02 after      1 steps, step:  0.87847E-04
 mylbfgs> Energy and RMS force=    -167.8946907        0.2056813989E-02 after      2 steps, step:  0.29801E-04
 mylbfgs> Energy and RMS force=    -167.8946928        0.2166141676E-02 after      3 steps, step:  0.13431E-03
 bfgsts> RMS grad=      0.0021820 subspace grad=      0.0021661 unscaled EF step length=      0.0153068

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8946927972
 potential> RMS force:                                            .2181952734E-02   |gradient|=.2329688008E-01
 Smallest eigenvalue=    -4.309827395     overlap with previous vector=   -0.9984319428    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.191832E-02   -0.430983E+01  0.445104E-03 0.659450E-01    0.150049E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8946924        0.2174035083E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.8946964        0.4759176341E-02 after      1 steps, step:  0.35675E-03
 mylbfgs> Energy and RMS force=    -167.8947037        0.7187218204E-02 after      2 steps, step:  0.79128E-03
 mylbfgs> Energy and RMS force=    -167.8947144        0.7617638278E-02 after      3 steps, step:  0.12993E-02
 bfgsts> RMS grad=      0.0076176 subspace grad=      0.0076176 unscaled EF step length=      0.0004451

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8947143599
 potential> RMS force:                                            .7617648937E-02   |gradient|=.8133423380E-01
 Smallest eigenvalue=    -4.208942721     overlap with previous vector=    0.9999418253    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.173910E-03   -0.420894E+01  0.413192E-04 0.790681E-01    0.140094E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8947144        0.7617629591E-02 after      0 steps
 energy increase:    -167.894714356308     to     -167.894672583379     decreasing step to  0.30964325E-03
 mylbfgs> Energy and RMS force=    -167.8947175        0.6540897325E-02 after      1 steps, step:  0.30964E-03
 mylbfgs> Energy and RMS force=    -167.8947271        0.2861375546E-02 after      2 steps, step:  0.15078E-02
 mylbfgs> Energy and RMS force=    -167.8947301        0.3162113999E-02 after      3 steps, step:  0.60562E-03
 mylbfgs> Energy and RMS force=    -167.8947325        0.1987873398E-02 after      4 steps, step:  0.29404E-03
 mylbfgs> Energy and RMS force=    -167.8947335        0.1346025521E-02 after      5 steps, step:  0.14303E-03
 mylbfgs> Energy and RMS force=    -167.8947344        0.1397658514E-02 after      6 steps, step:  0.21420E-03
 mylbfgs> Energy and RMS force=    -167.8947350        0.1614221601E-02 after      7 steps, step:  0.20610E-03
 mylbfgs> Energy and RMS force=    -167.8947358        0.1192577867E-02 after      8 steps, step:  0.10876E-03
 mylbfgs> Energy and RMS force=    -167.8947363        0.9229309205E-03 after      9 steps, step:  0.12824E-03
 mylbfgs> Energy and RMS force=    -167.8947366        0.1145824534E-02 after     10 steps, step:  0.10185E-03
 mylbfgs> Energy and RMS force=    -167.8947368        0.6762160712E-03 after     11 steps, step:  0.59730E-04
 mylbfgs> Energy and RMS force=    -167.8947372        0.7557457984E-03 after     12 steps, step:  0.11003E-03
 mylbfgs> Energy and RMS force=    -167.8947374        0.9844561778E-03 after     13 steps, step:  0.10775E-03
 mylbfgs> Energy and RMS force=    -167.8947378        0.1037077858E-02 after     14 steps, step:  0.16112E-03
 energy increase:    -167.894737813543     to     -167.894737747710     decreasing step to  0.47667441E-04
 mylbfgs> Energy and RMS force=    -167.8947379        0.9853895907E-03 after     15 steps, step:  0.47667E-04
 mylbfgs> Energy and RMS force=    -167.8947386        0.8242495468E-03 after     16 steps, step:  0.38575E-03
 mylbfgs> Energy and RMS force=    -167.8947391        0.9383779142E-03 after     17 steps, step:  0.27249E-03
 mylbfgs> Energy and RMS force=    -167.8947393        0.2385780974E-02 after     18 steps, step:  0.38798E-03
 mylbfgs> Energy and RMS force=    -167.8947398        0.6998225250E-03 after     19 steps, step:  0.50968E-04
 mylbfgs> Energy and RMS force=    -167.8947399        0.6227723810E-03 after     20 steps, step:  0.34241E-04
 mylbfgs> Energy and RMS force=    -167.8947402        0.8607106172E-03 after     21 steps, step:  0.90768E-04
 mylbfgs> Energy and RMS force=    -167.8947405        0.8830207864E-03 after     22 steps, step:  0.13471E-03
 energy increase:    -167.894740484465     to     -167.894740253314     decreasing step to  0.24301561E-04
 mylbfgs> Energy and RMS force=    -167.8947405        0.7180960152E-03 after     23 steps, step:  0.24302E-04
 mylbfgs> Energy and RMS force=    -167.8947408        0.3853981740E-03 after     24 steps, step:  0.15634E-03
 mylbfgs> Energy and RMS force=    -167.8947409        0.5165460679E-03 after     25 steps, step:  0.92149E-04
 bfgsts> RMS grad=      0.0005166 subspace grad=      0.0005165 unscaled EF step length=      0.0000413

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8947408747
 potential> RMS force:                                            .5166232084E-03   |gradient|=.5516026423E-02
 Smallest eigenvalue=    -4.163689729     overlap with previous vector=   -0.9999466667    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.102765E-03   -0.416369E+01 -0.246811E-04 0.783557E-01    0.834950E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8947409        0.5165325124E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -167.8947410        0.6059684991E-03 after      1 steps, step:  0.92150E-04
 mylbfgs> Energy and RMS force=    -167.8947410        0.3081251314E-03 after      2 steps, step:  0.17626E-04
 mylbfgs> Energy and RMS force=    -167.8947410        0.2923308742E-03 after      3 steps, step:  0.23475E-04
 mylbfgs> Energy and RMS force=    -167.8947411        0.3688612631E-03 after      4 steps, step:  0.45621E-04
 mylbfgs> Energy and RMS force=    -167.8947411        0.9411391808E-03 after      5 steps, step:  0.10135E-03
 mylbfgs> Energy and RMS force=    -167.8947412        0.2890379654E-03 after      6 steps, step:  0.28778E-04
 mylbfgs> Energy and RMS force=    -167.8947412        0.2454438079E-03 after      7 steps, step:  0.32247E-04
 mylbfgs> Energy and RMS force=    -167.8947412        0.3352988724E-03 after      8 steps, step:  0.79339E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.3839756837E-03 after      9 steps, step:  0.73139E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.2330994763E-03 after     10 steps, step:  0.66202E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.1049081315E-03 after     11 steps, step:  0.18037E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.8892172634E-04 after     12 steps, step:  0.72808E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.9715941731E-04 after     13 steps, step:  0.13960E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.1764258297E-03 after     14 steps, step:  0.21174E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.6050552271E-04 after     15 steps, step:  0.60929E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.4800641630E-04 after     16 steps, step:  0.68035E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.4526072518E-04 after     17 steps, step:  0.10898E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.7841311339E-04 after     18 steps, step:  0.14463E-04
 mylbfgs> Energy and RMS force=    -167.8947413        0.8392505565E-04 after     19 steps, step:  0.99964E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.2356608745E-04 after     20 steps, step:  0.57825E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.2042343960E-04 after     21 steps, step:  0.10610E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.3143945294E-04 after     22 steps, step:  0.48986E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.6968198429E-04 after     23 steps, step:  0.52723E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.2535565477E-04 after     24 steps, step:  0.14915E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.1745974193E-04 after     25 steps, step:  0.21260E-05
 bfgsts> RMS grad=      0.0000175 subspace grad=      0.0000175 unscaled EF step length=      0.0000247

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8947413244
 potential> RMS force:                                            .1746062217E-04   |gradient|=.1864284292E-03
 Smallest eigenvalue=    -4.155089420     overlap with previous vector=    0.9999988230    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.188319E-05   -0.415509E+01 -0.453225E-06 0.939485E-01    0.153357E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8947413        0.1745973133E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -167.8947413        0.2100580669E-04 after      1 steps, step:  0.35163E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.2251601130E-04 after      2 steps, step:  0.42934E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.6227452991E-04 after      3 steps, step:  0.91881E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.1142524980E-04 after      4 steps, step:  0.29694E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.9833861100E-05 after      5 steps, step:  0.77018E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1246474567E-04 after      6 steps, step:  0.19573E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.3791390112E-04 after      7 steps, step:  0.28880E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.7280150357E-05 after      8 steps, step:  0.98690E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.5587497918E-05 after      9 steps, step:  0.39192E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.5621219545E-05 after     10 steps, step:  0.13589E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.1242061675E-04 after     11 steps, step:  0.13093E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.4179642037E-05 after     12 steps, step:  0.90315E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.3609990525E-05 after     13 steps, step:  0.30317E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.4394498603E-05 after     14 steps, step:  0.50929E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1229967984E-04 after     15 steps, step:  0.10277E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.4273138970E-05 after     16 steps, step:  0.15891E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.3150306578E-05 after     17 steps, step:  0.21606E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.3743290504E-05 after     18 steps, step:  0.50652E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.4058623313E-05 after     19 steps, step:  0.75762E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1187711921E-04 after     20 steps, step:  0.12488E-05
 mylbfgs> Energy and RMS force=    -167.8947413        0.2517244894E-05 after     21 steps, step:  0.38305E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.2067206707E-05 after     22 steps, step:  0.63963E-07
 mylbfgs> Energy and RMS force=    -167.8947413        0.1986224971E-05 after     23 steps, step:  0.41156E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.6248064308E-05 after     24 steps, step:  0.55994E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1832048436E-05 after     25 steps, step:  0.74903E-07
 bfgsts> RMS grad=      0.0000018 subspace grad=      0.0000018 unscaled EF step length=      0.0000005

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.8947413254
 potential> RMS force:                                            .1832048438E-05   |gradient|=.1956092454E-04
 Smallest eigenvalue=    -4.154860509     overlap with previous vector=    0.9999999988    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.773099E-09   -0.415486E+01 -0.186071E-09 0.112644E+00    0.234316E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.8947413        0.1832048438E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -167.8947413        0.1198248268E-05 after      1 steps, step:  0.11977E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1382261973E-05 after      2 steps, step:  0.27466E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1549410650E-05 after      3 steps, step:  0.29987E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.5786986318E-05 after      4 steps, step:  0.75836E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1167542492E-05 after      5 steps, step:  0.21675E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1015353527E-05 after      6 steps, step:  0.64207E-07
 mylbfgs> Energy and RMS force=    -167.8947413        0.1089358073E-05 after      7 steps, step:  0.22315E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.2778821099E-05 after      8 steps, step:  0.26017E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.1027396307E-05 after      9 steps, step:  0.13703E-06
 mylbfgs> Energy and RMS force=    -167.8947413        0.8402503490E-06 after     10 steps, step:  0.83006E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0015572081
 mylbfgs> Final energy is   -167.89474132544791    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          6
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3931381859
 potential> RMS force:                                            .7760093591E-02   |gradient|=.8285512651E-01
 Smallest eigenvalue=    -9.481731029    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.702404E-01   -0.948173E+01  0.740756E-02 0.550000E-01    0.285015E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3928786        0.3889110131E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3928849        0.3763147313E-02 after      1 steps, step:  0.17243E-03
 mylbfgs> Energy and RMS force=    -168.3929144        0.6943052016E-02 after      2 steps, step:  0.12673E-02
 mylbfgs> Energy and RMS force=    -168.3929328        0.1748122860E-01 after      3 steps, step:  0.18704E-02
 bfgsts> RMS grad=      0.0174816 subspace grad=      0.0174812 unscaled EF step length=      0.0074076

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3929327857
 potential> RMS force:                                            .1748155755E-01   |gradient|=.1866519579    
 Smallest eigenvalue=    -9.361642448     overlap with previous vector=    0.9997288420    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.111938E-02   -0.936164E+01  0.119570E-03 0.659450E-01    0.354062E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3929327        0.1748126733E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3929622        0.9133018737E-02 after      1 steps, step:  0.74423E-03
 mylbfgs> Energy and RMS force=    -168.3929954        0.7827245158E-02 after      2 steps, step:  0.15801E-02
 mylbfgs> Energy and RMS force=    -168.3930185        0.8115801642E-02 after      3 steps, step:  0.15597E-02
 bfgsts> RMS grad=      0.0081158 subspace grad=      0.0081158 unscaled EF step length=      0.0001196

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3930185275
 potential> RMS force:                                            .8115801701E-02   |gradient|=.8665304984E-01
 Smallest eigenvalue=    -9.262052024     overlap with previous vector=    0.9999872085    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.421987E-04   -0.926205E+01 -0.455609E-05 0.790681E-01    0.129431E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3930185        0.8115800740E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3930368        0.8733523295E-02 after      1 steps, step:  0.19888E-02
 mylbfgs> Energy and RMS force=    -168.3930395        0.8306769919E-02 after      2 steps, step:  0.10413E-02
 mylbfgs> Energy and RMS force=    -168.3930462        0.1917880265E-02 after      3 steps, step:  0.65550E-03
 mylbfgs> Energy and RMS force=    -168.3930471        0.1379948967E-02 after      4 steps, step:  0.67048E-04
 mylbfgs> Energy and RMS force=    -168.3930485        0.1651399691E-02 after      5 steps, step:  0.21128E-03
 mylbfgs> Energy and RMS force=    -168.3930491        0.2925351619E-02 after      6 steps, step:  0.17143E-03
 mylbfgs> Energy and RMS force=    -168.3930499        0.1598640915E-02 after      7 steps, step:  0.57657E-04
 mylbfgs> Energy and RMS force=    -168.3930510        0.1406426497E-02 after      8 steps, step:  0.18630E-03
 mylbfgs> Energy and RMS force=    -168.3930518        0.1778061431E-02 after      9 steps, step:  0.17924E-03
 mylbfgs> Energy and RMS force=    -168.3930534        0.2749929901E-02 after     10 steps, step:  0.46118E-03
 mylbfgs> Energy and RMS force=    -168.3930539        0.3705112912E-02 after     11 steps, step:  0.50010E-03
 mylbfgs> Energy and RMS force=    -168.3930551        0.1124524989E-02 after     12 steps, step:  0.11827E-03
 mylbfgs> Energy and RMS force=    -168.3930554        0.8407621006E-03 after     13 steps, step:  0.43573E-04
 mylbfgs> Energy and RMS force=    -168.3930558        0.8547371766E-03 after     14 steps, step:  0.10106E-03
 mylbfgs> Energy and RMS force=    -168.3930562        0.1171742178E-02 after     15 steps, step:  0.16477E-03
 mylbfgs> Energy and RMS force=    -168.3930564        0.1384832298E-02 after     16 steps, step:  0.18978E-03
 mylbfgs> Energy and RMS force=    -168.3930566        0.6045166884E-03 after     17 steps, step:  0.37536E-04
 mylbfgs> Energy and RMS force=    -168.3930567        0.5321949729E-03 after     18 steps, step:  0.34965E-04
 mylbfgs> Energy and RMS force=    -168.3930569        0.6051064419E-03 after     19 steps, step:  0.10844E-03
 mylbfgs> Energy and RMS force=    -168.3930571        0.1068902741E-02 after     20 steps, step:  0.17083E-03
 mylbfgs> Energy and RMS force=    -168.3930572        0.5434917930E-03 after     21 steps, step:  0.12756E-03
 mylbfgs> Energy and RMS force=    -168.3930573        0.3248275811E-03 after     22 steps, step:  0.26492E-04
 mylbfgs> Energy and RMS force=    -168.3930573        0.2696702616E-03 after     23 steps, step:  0.32916E-04
 mylbfgs> Energy and RMS force=    -168.3930573        0.5886661189E-03 after     24 steps, step:  0.72381E-04
 mylbfgs> Energy and RMS force=    -168.3930574        0.2180168742E-03 after     25 steps, step:  0.33785E-04
 bfgsts> RMS grad=      0.0002180 subspace grad=      0.0002180 unscaled EF step length=      0.0000046

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3930573830
 potential> RMS force:                                            .2180208268E-03   |gradient|=.2327825428E-02
 Smallest eigenvalue=    -9.202512477     overlap with previous vector=    0.9999955509    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.156209E-04   -0.920251E+01 -0.169746E-05 0.783557E-01    0.456614E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3930574        0.2180159198E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3930574        0.1710315799E-03 after      1 steps, step:  0.26785E-04
 mylbfgs> Energy and RMS force=    -168.3930574        0.1665483557E-03 after      2 steps, step:  0.34031E-04
 energy increase:    -168.393057411725     to     -168.393057384135     decreasing step to  0.63826036E-05
 mylbfgs> Energy and RMS force=    -168.3930574        0.1411112990E-03 after      3 steps, step:  0.63826E-05
 mylbfgs> Energy and RMS force=    -168.3930574        0.1404297641E-03 after      4 steps, step:  0.39434E-04
 mylbfgs> Energy and RMS force=    -168.3930574        0.3224960728E-03 after      5 steps, step:  0.30928E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.9234161170E-04 after      6 steps, step:  0.13088E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.8938809096E-04 after      7 steps, step:  0.11535E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.1134990811E-03 after      8 steps, step:  0.21499E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.1846307640E-03 after      9 steps, step:  0.19383E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.4912043864E-04 after     10 steps, step:  0.78520E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.3873040000E-04 after     11 steps, step:  0.22570E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.3923178005E-04 after     12 steps, step:  0.51326E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.6929054151E-04 after     13 steps, step:  0.71051E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.3519658185E-04 after     14 steps, step:  0.67682E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.2961416330E-04 after     15 steps, step:  0.29235E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.7288346448E-04 after     16 steps, step:  0.10193E-04
 mylbfgs> Energy and RMS force=    -168.3930575        0.2720341283E-04 after     17 steps, step:  0.37206E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.1543247590E-04 after     18 steps, step:  0.12374E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.1147433583E-04 after     19 steps, step:  0.13292E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.2283376981E-04 after     20 steps, step:  0.26684E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.9280724525E-05 after     21 steps, step:  0.13209E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.7049811940E-05 after     22 steps, step:  0.10546E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.6679136900E-05 after     23 steps, step:  0.99342E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.1865782538E-04 after     24 steps, step:  0.12806E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.6060756184E-05 after     25 steps, step:  0.34381E-06
 bfgsts> RMS grad=      0.0000061 subspace grad=      0.0000061 unscaled EF step length=      0.0000017

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3930574686
 potential> RMS force:                                            .6060756361E-05   |gradient|=.6471116994E-04
 Smallest eigenvalue=    -9.201713557     overlap with previous vector=   -0.9999999823    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.153661E-07   -0.920171E+01  0.166992E-08 0.939485E-01    0.545864E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3930575        0.6060756186E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3930575        0.3837386484E-05 after      1 steps, step:  0.33122E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.4952787266E-05 after      2 steps, step:  0.76359E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.4757206794E-05 after      3 steps, step:  0.66591E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.1726758409E-04 after      4 steps, step:  0.11672E-05
 mylbfgs> Energy and RMS force=    -168.3930575        0.2315094001E-05 after      5 steps, step:  0.54195E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.1919011373E-05 after      6 steps, step:  0.53912E-07
 mylbfgs> Energy and RMS force=    -168.3930575        0.2390697056E-05 after      7 steps, step:  0.37485E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.5726589746E-05 after      8 steps, step:  0.37718E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.2126786707E-05 after      9 steps, step:  0.65122E-07
 mylbfgs> Energy and RMS force=    -168.3930575        0.1232160354E-05 after     10 steps, step:  0.12435E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.1418568796E-05 after     11 steps, step:  0.26198E-06
 mylbfgs> Energy and RMS force=    -168.3930575        0.8707090128E-06 after     12 steps, step:  0.21563E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0082923353
 mylbfgs> Final energy is   -168.39305746860697    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5264679388
 potential> RMS force:                                            .1875478671E-01   |gradient|=.2002463253    
 Smallest eigenvalue=    -3.835604040    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.146813E+00   -0.383560E+01  0.382204E-01 0.550000E-01    0.934270E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5238546        0.1155834378E-01 after      0 steps
 energy increase:    -168.523854649198     to     -168.523709101777     decreasing step to  0.15229865E-03
 mylbfgs> Energy and RMS force=    -168.5238701        0.8859279448E-02 after      1 steps, step:  0.15230E-03
 mylbfgs> Energy and RMS force=    -168.5239084        0.1119859831E-01 after      2 steps, step:  0.56565E-03
 mylbfgs> Energy and RMS force=    -168.5239618        0.1515410110E-01 after      3 steps, step:  0.97463E-03
 bfgsts> RMS grad=      0.0152248 subspace grad=      0.0151541 unscaled EF step length=      0.0382204

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5239618208
 potential> RMS force:                                            .1522478038E-01   |gradient|=.1625561715    
 Smallest eigenvalue=    -4.621540298     overlap with previous vector=    0.9974928174    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.133244E-01   -0.462154E+01 -0.288308E-02 0.659450E-01    0.478723E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5239426        0.1516300768E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5240741        0.2178819027E-01 after      1 steps, step:  0.28464E-02
 energy increase:    -168.524074091146     to     -168.524063747439     decreasing step to  0.59657933E-03
 mylbfgs> Energy and RMS force=    -168.5241046        0.2106819438E-01 after      2 steps, step:  0.59658E-03
 mylbfgs> Energy and RMS force=    -168.5242810        0.1395183242E-01 after      3 steps, step:  0.54927E-02
 bfgsts> RMS grad=      0.0139518 subspace grad=      0.0139518 unscaled EF step length=      0.0028831

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5242809653
 potential> RMS force:                                            .1395183272E-01   |gradient|=.1489648097    
 Smallest eigenvalue=    -4.589614192     overlap with previous vector=    0.9999785734    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.305671E-03   -0.458961E+01 -0.666006E-04 0.790681E-01    0.119045E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5242810        0.1395178753E-01 after      0 steps
 energy increase:    -168.524280955101     to     -168.524248614165     decreasing step to  0.33041570E-03
 mylbfgs> Energy and RMS force=    -168.5242938        0.1316454120E-01 after      1 steps, step:  0.33042E-03
 mylbfgs> Energy and RMS force=    -168.5243547        0.7536989203E-02 after      2 steps, step:  0.16813E-02
 mylbfgs> Energy and RMS force=    -168.5243747        0.6641745289E-02 after      3 steps, step:  0.81962E-03
 mylbfgs> Energy and RMS force=    -168.5243882        0.6752135331E-02 after      4 steps, step:  0.63731E-03
 mylbfgs> Energy and RMS force=    -168.5243979        0.4390178523E-02 after      5 steps, step:  0.33026E-03
 mylbfgs> Energy and RMS force=    -168.5244074        0.4405147613E-02 after      6 steps, step:  0.49674E-03
 mylbfgs> Energy and RMS force=    -168.5244152        0.6874761186E-02 after      7 steps, step:  0.61635E-03
 mylbfgs> Energy and RMS force=    -168.5244239        0.3618885018E-02 after      8 steps, step:  0.48289E-03
 mylbfgs> Energy and RMS force=    -168.5244307        0.3425049049E-02 after      9 steps, step:  0.41547E-03
 mylbfgs> Energy and RMS force=    -168.5244378        0.4087769871E-02 after     10 steps, step:  0.61055E-03
 mylbfgs> Energy and RMS force=    -168.5244394        0.8665644705E-02 after     11 steps, step:  0.88630E-03
 mylbfgs> Energy and RMS force=    -168.5244464        0.3056587116E-02 after     12 steps, step:  0.14128E-03
 mylbfgs> Energy and RMS force=    -168.5244492        0.2457213375E-02 after     13 steps, step:  0.14567E-03
 mylbfgs> Energy and RMS force=    -168.5244532        0.3089493317E-02 after     14 steps, step:  0.40910E-03
 mylbfgs> Energy and RMS force=    -168.5244578        0.4991002727E-02 after     15 steps, step:  0.66734E-03
 mylbfgs> Energy and RMS force=    -168.5244618        0.3133714688E-02 after     16 steps, step:  0.65820E-03
 mylbfgs> Energy and RMS force=    -168.5244642        0.2376380303E-02 after     17 steps, step:  0.15458E-03
 mylbfgs> Energy and RMS force=    -168.5244684        0.2516667034E-02 after     18 steps, step:  0.66529E-03
 mylbfgs> Energy and RMS force=    -168.5244688        0.6094262568E-02 after     19 steps, step:  0.70916E-03
 mylbfgs> Energy and RMS force=    -168.5244715        0.2103494696E-02 after     20 steps, step:  0.13252E-03
 mylbfgs> Energy and RMS force=    -168.5244725        0.1282282972E-02 after     21 steps, step:  0.13339E-03
 mylbfgs> Energy and RMS force=    -168.5244735        0.1608340214E-02 after     22 steps, step:  0.30690E-03
 mylbfgs> Energy and RMS force=    -168.5244749        0.1652381199E-02 after     23 steps, step:  0.36210E-03
 energy increase:    -168.524474899636     to     -168.524472939261     decreasing step to  0.68697331E-04
 mylbfgs> Energy and RMS force=    -168.5244752        0.1572007962E-02 after     24 steps, step:  0.68697E-04
 mylbfgs> Energy and RMS force=    -168.5244763        0.1298094352E-02 after     25 steps, step:  0.39439E-03
 bfgsts> RMS grad=      0.0012992 subspace grad=      0.0012981 unscaled EF step length=      0.0000666

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5244762876
 potential> RMS force:                                            .1299183830E-02   |gradient|=.1387148741E-01
 Smallest eigenvalue=    -4.464092793     overlap with previous vector=    0.9997957990    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.605546E-03   -0.446409E+01 -0.135648E-03 0.783557E-01    0.261250E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5244762        0.1297984704E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5244771        0.9858408363E-03 after      1 steps, step:  0.30049E-03
 mylbfgs> Energy and RMS force=    -168.5244774        0.3098549517E-02 after      2 steps, step:  0.34118E-03
 mylbfgs> Energy and RMS force=    -168.5244781        0.9899261715E-03 after      3 steps, step:  0.49545E-04
 bfgsts> RMS grad=      0.0009899 subspace grad=      0.0009899 unscaled EF step length=      0.0001356

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5244781051
 potential> RMS force:                                            .9899261715E-03   |gradient|=.1056951920E-01
 Smallest eigenvalue=    -4.458155811     overlap with previous vector=    0.9999993500    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.197086E-05   -0.445816E+01 -0.442079E-06 0.939485E-01    0.858086E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5244781        0.9899261539E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5244783        0.7535554284E-03 after      1 steps, step:  0.42879E-04
 mylbfgs> Energy and RMS force=    -168.5244787        0.9494401891E-03 after      2 steps, step:  0.11175E-03
 mylbfgs> Energy and RMS force=    -168.5244792        0.1066751262E-02 after      3 steps, step:  0.14093E-03
 mylbfgs> Energy and RMS force=    -168.5244792        0.2533240248E-02 after      4 steps, step:  0.33313E-03
 mylbfgs> Energy and RMS force=    -168.5244798        0.7134407207E-03 after      5 steps, step:  0.66296E-04
 mylbfgs> Energy and RMS force=    -168.5244800        0.6524746592E-03 after      6 steps, step:  0.27969E-04
 mylbfgs> Energy and RMS force=    -168.5244803        0.7139715382E-03 after      7 steps, step:  0.15200E-03
 mylbfgs> Energy and RMS force=    -168.5244805        0.1838119964E-02 after      8 steps, step:  0.22226E-03
 mylbfgs> Energy and RMS force=    -168.5244808        0.5370912329E-03 after      9 steps, step:  0.10413E-03
 mylbfgs> Energy and RMS force=    -168.5244809        0.4214885525E-03 after     10 steps, step:  0.32694E-04
 mylbfgs> Energy and RMS force=    -168.5244810        0.5196456428E-03 after     11 steps, step:  0.10882E-03
 mylbfgs> Energy and RMS force=    -168.5244810        0.1247202982E-02 after     12 steps, step:  0.17961E-03
 mylbfgs> Energy and RMS force=    -168.5244812        0.3444238981E-03 after     13 steps, step:  0.32817E-04
 mylbfgs> Energy and RMS force=    -168.5244812        0.2184868673E-03 after     14 steps, step:  0.27910E-04
 mylbfgs> Energy and RMS force=    -168.5244812        0.2477525599E-03 after     15 steps, step:  0.54966E-04
 mylbfgs> Energy and RMS force=    -168.5244813        0.3787618164E-03 after     16 steps, step:  0.51566E-04
 mylbfgs> Energy and RMS force=    -168.5244813        0.4023969965E-03 after     17 steps, step:  0.69919E-04
 mylbfgs> Energy and RMS force=    -168.5244813        0.2224616483E-03 after     18 steps, step:  0.15400E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.2126959404E-03 after     19 steps, step:  0.27302E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.2100178757E-03 after     20 steps, step:  0.32434E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.3491782035E-03 after     21 steps, step:  0.40727E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.8137934501E-04 after     22 steps, step:  0.11949E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.6451016927E-04 after     23 steps, step:  0.40479E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.7059759923E-04 after     24 steps, step:  0.11338E-04
 energy increase:    -168.524481396660     to     -168.524481395941     decreasing step to  0.16144336E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.5942595208E-04 after     25 steps, step:  0.16144E-05
 bfgsts> RMS grad=      0.0000594 subspace grad=      0.0000594 unscaled EF step length=      0.0000004

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5244813972
 potential> RMS force:                                            .5942916383E-04   |gradient|=.6345298327E-03
 Smallest eigenvalue=    -4.445745426     overlap with previous vector=   -0.9999974373    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.671500E-05   -0.444575E+01  0.151043E-05 0.931021E-01    0.295355E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5244814        0.5942583539E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5244814        0.6158152607E-04 after      1 steps, step:  0.12977E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.9240300306E-04 after      2 steps, step:  0.11981E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.9015436969E-04 after      3 steps, step:  0.12353E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.4252214065E-04 after      4 steps, step:  0.35830E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3850657476E-04 after      5 steps, step:  0.31180E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.4565294990E-04 after      6 steps, step:  0.54280E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1469941315E-03 after      7 steps, step:  0.14033E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.4339659607E-04 after      8 steps, step:  0.33370E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3083912898E-04 after      9 steps, step:  0.38130E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3656500645E-04 after     10 steps, step:  0.73779E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.8750334668E-04 after     11 steps, step:  0.10569E-04
 mylbfgs> Energy and RMS force=    -168.5244814        0.3749986161E-04 after     12 steps, step:  0.53169E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.2587378984E-04 after     13 steps, step:  0.44189E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3069246736E-04 after     14 steps, step:  0.40110E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.6887391118E-04 after     15 steps, step:  0.83619E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.2305045803E-04 after     16 steps, step:  0.11659E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1753526366E-04 after     17 steps, step:  0.13128E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1887522943E-04 after     18 steps, step:  0.23085E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.5625372487E-04 after     19 steps, step:  0.39654E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1300798133E-04 after     20 steps, step:  0.76760E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.9103186675E-05 after     21 steps, step:  0.39237E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.1095471770E-04 after     22 steps, step:  0.11671E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1407872913E-04 after     23 steps, step:  0.16262E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.2045352253E-04 after     24 steps, step:  0.30981E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1217541881E-04 after     25 steps, step:  0.12023E-05
 bfgsts> RMS grad=      0.0000122 subspace grad=      0.0000122 unscaled EF step length=      0.0000015

 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5244814129
 potential> RMS force:                                            .1217541889E-04   |gradient|=.1299979002E-03
 Smallest eigenvalue=    -4.445110164     overlap with previous vector=   -0.9999999913    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.208826E-07   -0.444511E+01 -0.469788E-08 0.111629E+00    0.916786E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5244814        0.1217541873E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5244814        0.1396190804E-04 after      1 steps, step:  0.12530E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1475117867E-04 after      2 steps, step:  0.30818E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3763265719E-04 after      3 steps, step:  0.48644E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1143504838E-04 after      4 steps, step:  0.56265E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.7838344170E-05 after      5 steps, step:  0.63678E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.9141158351E-05 after      6 steps, step:  0.17152E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.1809381882E-04 after      7 steps, step:  0.21031E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.6544956916E-05 after      8 steps, step:  0.11088E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.5496535929E-05 after      9 steps, step:  0.37016E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.6172568013E-05 after     10 steps, step:  0.93283E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.1375854651E-04 after     11 steps, step:  0.16473E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.5160888012E-05 after     12 steps, step:  0.51222E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.3473992166E-05 after     13 steps, step:  0.45897E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.3748099229E-05 after     14 steps, step:  0.60068E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.1023542550E-04 after     15 steps, step:  0.10263E-05
 mylbfgs> Energy and RMS force=    -168.5244814        0.3331283559E-05 after     16 steps, step:  0.36024E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.2341266380E-05 after     17 steps, step:  0.13535E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.2782769367E-05 after     18 steps, step:  0.28361E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.3087695245E-05 after     19 steps, step:  0.48029E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.7450507909E-05 after     20 steps, step:  0.89579E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.2067488153E-05 after     21 steps, step:  0.17505E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.1337769517E-05 after     22 steps, step:  0.68204E-07
 mylbfgs> Energy and RMS force=    -168.5244814        0.1306239433E-05 after     23 steps, step:  0.23919E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.2699522109E-05 after     24 steps, step:  0.35906E-06
 mylbfgs> Energy and RMS force=    -168.5244814        0.1172908587E-05 after     25 steps, step:  0.16210E-06
 bfgsts> RMS grad=      0.0000012 subspace grad=      0.0000012 unscaled EF step length=      0.0000000

 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.5244814134
 potential> RMS force:                                            .1172908618E-05   |gradient|=.1252323710E-04
 Smallest eigenvalue=    -4.444864987     overlap with previous vector=    0.9999999988    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.287584E-08   -0.444486E+01 -0.647003E-09 0.133844E+00    0.651399E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5244814        0.1172908585E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.5244814        0.7846592068E-06 after      1 steps, step:  0.12531E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0019254821
 mylbfgs> Final energy is   -168.52448141336723    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          8
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3929684109
 potential> RMS force:                                            .8171173915E-02   |gradient|=.8724426330E-01
 Smallest eigenvalue=    -1.477376929    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.968178E-02   -0.147738E+01 -0.655308E-02 0.550000E-01    0.112236E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3929365        0.7980739892E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3929388        0.2118174204E-01 after      1 steps, step:  0.72609E-03
 mylbfgs> Energy and RMS force=    -168.3929697        0.7639378385E-02 after      2 steps, step:  0.21444E-03
 mylbfgs> Energy and RMS force=    -168.3929833        0.4512057570E-02 after      3 steps, step:  0.28508E-03
 bfgsts> RMS grad=      0.0045123 subspace grad=      0.0045121 unscaled EF step length=      0.0065531

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3929833369
 potential> RMS force:                                            .4512260554E-02   |gradient|=.4817775903E-01
 Smallest eigenvalue=    -1.395130836     overlap with previous vector=    0.9999492677    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.614993E-03   -0.139513E+01 -0.440814E-03 0.659450E-01    0.620743E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3929832        0.4512065335E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3929986        0.6438520075E-02 after      1 steps, step:  0.58728E-03
 mylbfgs> Energy and RMS force=    -168.3930196        0.7552552098E-02 after      2 steps, step:  0.80123E-03
 mylbfgs> Energy and RMS force=    -168.3930636        0.1255588267E-01 after      3 steps, step:  0.24173E-02
 mylbfgs> Energy and RMS force=    -168.3930879        0.1821053765E-01 after      4 steps, step:  0.33029E-02
 mylbfgs> Energy and RMS force=    -168.3931310        0.6954931807E-02 after      5 steps, step:  0.42945E-03
 mylbfgs> Energy and RMS force=    -168.3931569        0.7043315036E-02 after      6 steps, step:  0.75545E-03
 mylbfgs> Energy and RMS force=    -168.3931906        0.7264281616E-02 after      7 steps, step:  0.18129E-02
 mylbfgs> Energy and RMS force=    -168.3931960        0.2360206368E-01 after      8 steps, step:  0.33335E-02
 mylbfgs> Energy and RMS force=    -168.3932445        0.4868299911E-02 after      9 steps, step:  0.90287E-03
 mylbfgs> Energy and RMS force=    -168.3932509        0.3650004021E-02 after     10 steps, step:  0.29717E-03
 mylbfgs> Energy and RMS force=    -168.3932616        0.5309779266E-02 after     11 steps, step:  0.78723E-03
 mylbfgs> Energy and RMS force=    -168.3932673        0.9030852768E-02 after     12 steps, step:  0.14028E-02
 mylbfgs> Energy and RMS force=    -168.3932759        0.3759130682E-02 after     13 steps, step:  0.36618E-03
 mylbfgs> Energy and RMS force=    -168.3932809        0.2974484983E-02 after     14 steps, step:  0.70832E-03
 mylbfgs> Energy and RMS force=    -168.3932857        0.2687399206E-02 after     15 steps, step:  0.82862E-03
 energy increase:    -168.393285665719     to     -168.393280674939     decreasing step to  0.14024259E-03
 mylbfgs> Energy and RMS force=    -168.3932872        0.2572812788E-02 after     16 steps, step:  0.14024E-03
 mylbfgs> Energy and RMS force=    -168.3932942        0.2466779597E-02 after     17 steps, step:  0.11890E-02
 energy increase:    -168.393294206162     to     -168.393293217116     decreasing step to  0.70555921E-04
 mylbfgs> Energy and RMS force=    -168.3932951        0.2146114639E-02 after     18 steps, step:  0.70556E-04
 mylbfgs> Energy and RMS force=    -168.3932991        0.1939510736E-02 after     19 steps, step:  0.48039E-03
 mylbfgs> Energy and RMS force=    -168.3933011        0.3678607451E-02 after     20 steps, step:  0.38279E-03
 mylbfgs> Energy and RMS force=    -168.3933035        0.1864774167E-02 after     21 steps, step:  0.30247E-03
 mylbfgs> Energy and RMS force=    -168.3933053        0.1779595574E-02 after     22 steps, step:  0.29277E-03
 mylbfgs> Energy and RMS force=    -168.3933069        0.3117909812E-02 after     23 steps, step:  0.47010E-03
 mylbfgs> Energy and RMS force=    -168.3933086        0.1479110712E-02 after     24 steps, step:  0.27453E-03
 mylbfgs> Energy and RMS force=    -168.3933095        0.1059871664E-02 after     25 steps, step:  0.11945E-03
 bfgsts> RMS grad=      0.0010602 subspace grad=      0.0010599 unscaled EF step length=      0.0004408

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3933095121
 potential> RMS force:                                            .1060185289E-02   |gradient|=.1131968129E-01
 Smallest eigenvalue=    -1.327063596     overlap with previous vector=    0.9998808691    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.283395E-03   -0.132706E+01  0.213550E-03 0.653509E-01    0.314862E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3933095        0.1059849185E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3933101        0.1890632107E-02 after      1 steps, step:  0.18443E-03
 mylbfgs> Energy and RMS force=    -168.3933108        0.1307329121E-02 after      2 steps, step:  0.14334E-03
 mylbfgs> Energy and RMS force=    -168.3933114        0.1232966665E-02 after      3 steps, step:  0.11037E-03
 bfgsts> RMS grad=      0.0012330 subspace grad=      0.0012330 unscaled EF step length=      0.0002136

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3933113894
 potential> RMS force:                                            .1232966665E-02   |gradient|=.1316448156E-01
 Smallest eigenvalue=    -1.327135676     overlap with previous vector=    0.9999998875    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.503993E-06   -0.132714E+01  0.379760E-06 0.783557E-01    0.569456E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3933114        0.1232966664E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3933122        0.1664814964E-02 after      1 steps, step:  0.34053E-03
 energy increase:    -168.393312246610     to     -168.393312058101     decreasing step to  0.22897179E-04
 mylbfgs> Energy and RMS force=    -168.3933124        0.1316625914E-02 after      2 steps, step:  0.22897E-04
 mylbfgs> Energy and RMS force=    -168.3933126        0.5018528353E-03 after      3 steps, step:  0.83075E-04
 mylbfgs> Energy and RMS force=    -168.3933127        0.5262126131E-03 after      4 steps, step:  0.34188E-04
 mylbfgs> Energy and RMS force=    -168.3933129        0.5168182146E-03 after      5 steps, step:  0.91312E-04
 energy increase:    -168.393312907959     to     -168.393312815749     decreasing step to  0.14887306E-04
 mylbfgs> Energy and RMS force=    -168.3933129        0.4648831053E-03 after      6 steps, step:  0.14887E-04
 mylbfgs> Energy and RMS force=    -168.3933131        0.4381366135E-03 after      7 steps, step:  0.10698E-03
 mylbfgs> Energy and RMS force=    -168.3933132        0.6763161741E-03 after      8 steps, step:  0.98245E-04
 mylbfgs> Energy and RMS force=    -168.3933133        0.4653147324E-03 after      9 steps, step:  0.87533E-04
 mylbfgs> Energy and RMS force=    -168.3933133        0.2907361761E-03 after     10 steps, step:  0.18454E-04
 mylbfgs> Energy and RMS force=    -168.3933134        0.2954020611E-03 after     11 steps, step:  0.31496E-04
 mylbfgs> Energy and RMS force=    -168.3933134        0.4871354851E-03 after     12 steps, step:  0.49991E-04
 mylbfgs> Energy and RMS force=    -168.3933135        0.3475217350E-03 after     13 steps, step:  0.64434E-04
 mylbfgs> Energy and RMS force=    -168.3933136        0.4733463036E-03 after     14 steps, step:  0.14238E-03
 mylbfgs> Energy and RMS force=    -168.3933136        0.5056929904E-03 after     15 steps, step:  0.11307E-03
 mylbfgs> Energy and RMS force=    -168.3933137        0.3487219568E-03 after     16 steps, step:  0.22192E-04
 mylbfgs> Energy and RMS force=    -168.3933137        0.2564123326E-03 after     17 steps, step:  0.69318E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.3295773923E-03 after     18 steps, step:  0.66046E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.2066843147E-03 after     19 steps, step:  0.87635E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.4475560150E-03 after     20 steps, step:  0.86559E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.1296442712E-03 after     21 steps, step:  0.10178E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.1115518316E-03 after     22 steps, step:  0.10096E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.1422168365E-03 after     23 steps, step:  0.15229E-04
 mylbfgs> Energy and RMS force=    -168.3933138        0.2865673822E-03 after     24 steps, step:  0.31050E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.1441116391E-03 after     25 steps, step:  0.18323E-04
 bfgsts> RMS grad=      0.0001441 subspace grad=      0.0001441 unscaled EF step length=      0.0000004

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3933138580
 potential> RMS force:                                            .1441117731E-03   |gradient|=.1538692678E-02
 Smallest eigenvalue=    -1.319507011     overlap with previous vector=    0.9999992190    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.170711E-05   -0.131951E+01 -0.129375E-05 0.776498E-01    0.191666E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3933139        0.1441116832E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3933139        0.1045888824E-03 after      1 steps, step:  0.37108E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.9959148960E-04 after      2 steps, step:  0.27388E-04
 energy increase:    -168.393313872277     to     -168.393313868072     decreasing step to  0.37425929E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.7826220853E-04 after      3 steps, step:  0.37426E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.7442551674E-04 after      4 steps, step:  0.19141E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.8763533675E-04 after      5 steps, step:  0.12027E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.1229242819E-03 after      6 steps, step:  0.18420E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.7015686726E-04 after      7 steps, step:  0.74153E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.6033516277E-04 after      8 steps, step:  0.87030E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.6081009861E-04 after      9 steps, step:  0.10139E-04
 energy increase:    -168.393313889649     to     -168.393313887764     decreasing step to  0.22916394E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.5173270564E-04 after     10 steps, step:  0.22916E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.4940859431E-04 after     11 steps, step:  0.15413E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.8849897442E-04 after     12 steps, step:  0.14419E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.4144647941E-04 after     13 steps, step:  0.10226E-04
 mylbfgs> Energy and RMS force=    -168.3933139        0.3062364123E-04 after     14 steps, step:  0.32905E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.4824964759E-04 after     15 steps, step:  0.62978E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.2716972327E-04 after     16 steps, step:  0.30182E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.1315505176E-04 after     17 steps, step:  0.12874E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.9853217927E-05 after     18 steps, step:  0.18989E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.1346114610E-04 after     19 steps, step:  0.17004E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.1134902132E-04 after     20 steps, step:  0.19837E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.6632896424E-05 after     21 steps, step:  0.57036E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.5901687750E-05 after     22 steps, step:  0.81681E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.9391654349E-05 after     23 steps, step:  0.70756E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.5649739310E-05 after     24 steps, step:  0.35140E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.5021202039E-05 after     25 steps, step:  0.94144E-06
 bfgsts> RMS grad=      0.0000050 subspace grad=      0.0000050 unscaled EF step length=      0.0000013

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.3933138965
 potential> RMS force:                                            .5021202039E-05   |gradient|=.5361176709E-04
 Smallest eigenvalue=    -1.319377126     overlap with previous vector=    0.9999999911    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.238707E-08   -0.131938E+01 -0.180924E-08 0.931021E-01    0.153905E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3933139        0.5021202033E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.3933139        0.6473069529E-05 after      1 steps, step:  0.63545E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.5636076591E-05 after      2 steps, step:  0.13861E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.1397453702E-04 after      3 steps, step:  0.19824E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.4858319455E-05 after      4 steps, step:  0.46685E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.3839271998E-05 after      5 steps, step:  0.22753E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.4619294822E-05 after      6 steps, step:  0.53476E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.9763971634E-05 after      7 steps, step:  0.14231E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.5014883264E-05 after      8 steps, step:  0.80423E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.4260382286E-05 after      9 steps, step:  0.12496E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.4357457830E-05 after     10 steps, step:  0.10360E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.1836686537E-04 after     11 steps, step:  0.25225E-05
 mylbfgs> Energy and RMS force=    -168.3933139        0.2914531097E-05 after     12 steps, step:  0.89940E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.2120129169E-05 after     13 steps, step:  0.10005E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.2445624813E-05 after     14 steps, step:  0.45531E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.6574373913E-05 after     15 steps, step:  0.51755E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.2273220242E-05 after     16 steps, step:  0.15970E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.1263007601E-05 after     17 steps, step:  0.21858E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.1173104762E-05 after     18 steps, step:  0.24006E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.1330680524E-05 after     19 steps, step:  0.18377E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.1893571987E-05 after     20 steps, step:  0.13945E-06
 mylbfgs> Energy and RMS force=    -168.3933139        0.5778914126E-06 after     21 steps, step:  0.70850E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016491552
 mylbfgs> Final energy is   -168.39331389663192    
 bfgsts> RMS grad=      0.0000006 subspace grad=      0.0000006 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          6
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9371723988
 potential> RMS force:                                            .6814224398E-02   |gradient|=.7275600712E-01
 Smallest eigenvalue=    -2.827048389    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.410390E-01   -0.282705E+01 -0.145135E-01 0.550000E-01    0.257122E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9368799        0.5275058921E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9368958        0.5574406994E-02 after      1 steps, step:  0.31722E-03
 mylbfgs> Energy and RMS force=    -167.9369748        0.9426603071E-02 after      2 steps, step:  0.25020E-02
 mylbfgs> Energy and RMS force=    -167.9370649        0.1092371925E-01 after      3 steps, step:  0.31298E-02
 bfgsts> RMS grad=      0.0109242 subspace grad=      0.0109237 unscaled EF step length=      0.0145135

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9370648640
 potential> RMS force:                                            .1092424621E-01   |gradient|=.1166390316    
 Smallest eigenvalue=    -2.852253149     overlap with previous vector=    0.9993709419    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.866313E-03   -0.285225E+01 -0.303729E-03 0.659450E-01    0.523362E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9370647        0.1092409491E-01 after      0 steps
 energy increase:    -167.937064732456     to     -167.937046454191     decreasing step to  0.71951539E-03
 mylbfgs> Energy and RMS force=    -167.9370870        0.8442990815E-02 after      1 steps, step:  0.71952E-03
 mylbfgs> Energy and RMS force=    -167.9371680        0.7957018195E-02 after      2 steps, step:  0.47662E-02
 mylbfgs> Energy and RMS force=    -167.9371896        0.2044303426E-01 after      3 steps, step:  0.30749E-02
 bfgsts> RMS grad=      0.0204430 subspace grad=      0.0204430 unscaled EF step length=      0.0003037

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9371896390
 potential> RMS force:                                            .2044304574E-01   |gradient|=.2182719991    
 Smallest eigenvalue=    -2.784484159     overlap with previous vector=    0.9998446819    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.552957E-03   -0.278448E+01  0.198585E-03 0.653509E-01    0.324420E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9371896        0.2044303704E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9372385        0.8709275041E-02 after      1 steps, step:  0.47448E-03
 mylbfgs> Energy and RMS force=    -167.9372675        0.7284084871E-02 after      2 steps, step:  0.87144E-03
 mylbfgs> Energy and RMS force=    -167.9372969        0.9008223853E-02 after      3 steps, step:  0.12439E-02
 bfgsts> RMS grad=      0.0090082 subspace grad=      0.0090082 unscaled EF step length=      0.0001986

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9372968868
 potential> RMS force:                                            .9008223875E-02   |gradient|=.9618151123E-01
 Smallest eigenvalue=    -2.815758580     overlap with previous vector=    0.9999711219    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.113707E-03   -0.281576E+01  0.403823E-04 0.783557E-01    0.619700E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9372969        0.9008215585E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9373696        0.1946116524E-01 after      1 steps, step:  0.42491E-02
 mylbfgs> Energy and RMS force=    -167.9374564        0.1408596376E-01 after      2 steps, step:  0.51462E-02
 mylbfgs> Energy and RMS force=    -167.9375365        0.1078138137E-01 after      3 steps, step:  0.29833E-02
 mylbfgs> Energy and RMS force=    -167.9376283        0.1649716105E-01 after      4 steps, step:  0.67130E-02
 mylbfgs> Energy and RMS force=    -167.9376980        0.1888473064E-01 after      5 steps, step:  0.27115E-02
 mylbfgs> Energy and RMS force=    -167.9377526        0.1314445848E-01 after      6 steps, step:  0.53639E-03
 mylbfgs> Energy and RMS force=    -167.9378545        0.8762452620E-02 after      7 steps, step:  0.35632E-02
 mylbfgs> Energy and RMS force=    -167.9378947        0.1346394942E-01 after      8 steps, step:  0.29847E-02
 mylbfgs> Energy and RMS force=    -167.9379468        0.1055327277E-01 after      9 steps, step:  0.33307E-02
 mylbfgs> Energy and RMS force=    -167.9379934        0.1800888732E-01 after     10 steps, step:  0.61719E-02
 mylbfgs> Energy and RMS force=    -167.9380403        0.8445402984E-02 after     11 steps, step:  0.15389E-02
 mylbfgs> Energy and RMS force=    -167.9380588        0.6723197584E-02 after     12 steps, step:  0.69565E-03
 mylbfgs> Energy and RMS force=    -167.9380848        0.1134685786E-01 after     13 steps, step:  0.15749E-02
 mylbfgs> Energy and RMS force=    -167.9381057        0.7433712440E-02 after     14 steps, step:  0.16879E-02
 mylbfgs> Energy and RMS force=    -167.9381182        0.5591182584E-02 after     15 steps, step:  0.10404E-02
 mylbfgs> Energy and RMS force=    -167.9381319        0.1103025616E-01 after     16 steps, step:  0.37523E-02
 mylbfgs> Energy and RMS force=    -167.9381432        0.4001343276E-02 after     17 steps, step:  0.93731E-03
 mylbfgs> Energy and RMS force=    -167.9381465        0.2678483018E-02 after     18 steps, step:  0.48355E-03
 mylbfgs> Energy and RMS force=    -167.9381525        0.2293987839E-02 after     19 steps, step:  0.44321E-03
 mylbfgs> Energy and RMS force=    -167.9381556        0.3981460430E-02 after     20 steps, step:  0.44995E-03
 mylbfgs> Energy and RMS force=    -167.9381587        0.2334958105E-02 after     21 steps, step:  0.48334E-03
 mylbfgs> Energy and RMS force=    -167.9381607        0.1751390338E-02 after     22 steps, step:  0.28961E-03
 mylbfgs> Energy and RMS force=    -167.9381625        0.3186145973E-02 after     23 steps, step:  0.67220E-03
 mylbfgs> Energy and RMS force=    -167.9381641        0.2152372943E-02 after     24 steps, step:  0.19339E-03
 mylbfgs> Energy and RMS force=    -167.9381649        0.1598719030E-02 after     25 steps, step:  0.10610E-03
 bfgsts> RMS grad=      0.0017437 subspace grad=      0.0015987 unscaled EF step length=      0.0000404

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9381648859
 potential> RMS force:                                            .1743651408E-02   |gradient|=.1861710252E-01
 Smallest eigenvalue=    -2.356637007     overlap with previous vector=   -0.9948724974    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.700914E-02   -0.235664E+01 -0.297419E-02 0.776498E-01    0.878790E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9381545        0.1609681105E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9381566        0.1798760448E-02 after      1 steps, step:  0.33787E-03
 mylbfgs> Energy and RMS force=    -167.9381572        0.3012944760E-02 after      2 steps, step:  0.31042E-03
 mylbfgs> Energy and RMS force=    -167.9381581        0.1291913823E-02 after      3 steps, step:  0.88186E-04
 bfgsts> RMS grad=      0.0012919 subspace grad=      0.0012919 unscaled EF step length=      0.0029742

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9381581374
 potential> RMS force:                                            .1291913823E-02   |gradient|=.1379386499E-01
 Smallest eigenvalue=    -2.355170036     overlap with previous vector=    0.9999486157    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.807568E-05   -0.235517E+01  0.342891E-05 0.931021E-01    0.747138E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9381581        0.1291913598E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9381588        0.1101716397E-02 after      1 steps, step:  0.19528E-03
 mylbfgs> Energy and RMS force=    -167.9381595        0.1303961444E-02 after      2 steps, step:  0.25163E-03
 mylbfgs> Energy and RMS force=    -167.9381612        0.1685382939E-02 after      3 steps, step:  0.50776E-03
 energy increase:    -167.938161174008     to     -167.938158248834     decreasing step to  0.77122650E-04
 mylbfgs> Energy and RMS force=    -167.9381615        0.1222413231E-02 after      4 steps, step:  0.77123E-04
 mylbfgs> Energy and RMS force=    -167.9381622        0.8396751301E-03 after      5 steps, step:  0.27703E-03
 mylbfgs> Energy and RMS force=    -167.9381627        0.8128328233E-03 after      6 steps, step:  0.14776E-03
 energy increase:    -167.938162665288     to     -167.938161212827     decreasing step to  0.31267650E-04
 mylbfgs> Energy and RMS force=    -167.9381628        0.6539291605E-03 after      7 steps, step:  0.31268E-04
 mylbfgs> Energy and RMS force=    -167.9381632        0.6445129391E-03 after      8 steps, step:  0.15596E-03
 mylbfgs> Energy and RMS force=    -167.9381634        0.9739672932E-03 after      9 steps, step:  0.13790E-03
 mylbfgs> Energy and RMS force=    -167.9381635        0.9676542164E-03 after     10 steps, step:  0.86044E-04
 mylbfgs> Energy and RMS force=    -167.9381636        0.5086244702E-03 after     11 steps, step:  0.24081E-04
 mylbfgs> Energy and RMS force=    -167.9381638        0.4356457369E-03 after     12 steps, step:  0.30963E-04
 mylbfgs> Energy and RMS force=    -167.9381639        0.6129220619E-03 after     13 steps, step:  0.72611E-04
 mylbfgs> Energy and RMS force=    -167.9381640        0.6464642067E-03 after     14 steps, step:  0.10263E-03
 mylbfgs> Energy and RMS force=    -167.9381641        0.1033167144E-02 after     15 steps, step:  0.17469E-03
 mylbfgs> Energy and RMS force=    -167.9381642        0.3781824650E-03 after     16 steps, step:  0.27718E-04
 mylbfgs> Energy and RMS force=    -167.9381643        0.3891475701E-03 after     17 steps, step:  0.30063E-04
 mylbfgs> Energy and RMS force=    -167.9381644        0.5709425124E-03 after     18 steps, step:  0.92157E-04
 mylbfgs> Energy and RMS force=    -167.9381646        0.8660648922E-03 after     19 steps, step:  0.21168E-03
 energy increase:    -167.938164636992     to     -167.938164624582     decreasing step to  0.40655586E-04
 mylbfgs> Energy and RMS force=    -167.9381647        0.7796608525E-03 after     20 steps, step:  0.40656E-04
 mylbfgs> Energy and RMS force=    -167.9381649        0.4561037117E-03 after     21 steps, step:  0.29064E-03
 mylbfgs> Energy and RMS force=    -167.9381650        0.5344265585E-03 after     22 steps, step:  0.14918E-03
 energy increase:    -167.938165039426     to     -167.938164927584     decreasing step to  0.31664946E-04
 mylbfgs> Energy and RMS force=    -167.9381651        0.3865136213E-03 after     23 steps, step:  0.31665E-04
 mylbfgs> Energy and RMS force=    -167.9381652        0.3487195081E-03 after     24 steps, step:  0.17002E-03
 mylbfgs> Energy and RMS force=    -167.9381653        0.5090890574E-03 after     25 steps, step:  0.10408E-03
 bfgsts> RMS grad=      0.0005091 subspace grad=      0.0005091 unscaled EF step length=      0.0000034

 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9381652857
 potential> RMS force:                                            .5090946228E-03   |gradient|=.5435643126E-02
 Smallest eigenvalue=    -2.366838888     overlap with previous vector=    0.9999849980    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.247890E-04   -0.236684E+01 -0.104735E-04 0.922634E-01    0.265001E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9381653        0.5090892377E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9381653        0.3361118039E-03 after      1 steps, step:  0.94080E-04
 mylbfgs> Energy and RMS force=    -167.9381654        0.2419283190E-03 after      2 steps, step:  0.15407E-04
 mylbfgs> Energy and RMS force=    -167.9381654        0.2205309603E-03 after      3 steps, step:  0.42468E-04
 mylbfgs> Energy and RMS force=    -167.9381654        0.4836625973E-03 after      4 steps, step:  0.70677E-04
 mylbfgs> Energy and RMS force=    -167.9381655        0.2360073162E-03 after      5 steps, step:  0.34909E-04
 mylbfgs> Energy and RMS force=    -167.9381655        0.1626551475E-03 after      6 steps, step:  0.52085E-04
 mylbfgs> Energy and RMS force=    -167.9381655        0.1891432132E-03 after      7 steps, step:  0.47297E-04
 mylbfgs> Energy and RMS force=    -167.9381655        0.5939181637E-03 after      8 steps, step:  0.84194E-04
 mylbfgs> Energy and RMS force=    -167.9381655        0.2108116340E-03 after      9 steps, step:  0.83975E-05
 mylbfgs> Energy and RMS force=    -167.9381655        0.1446662580E-03 after     10 steps, step:  0.14263E-04
 mylbfgs> Energy and RMS force=    -167.9381656        0.2083268840E-03 after     11 steps, step:  0.35162E-04
 mylbfgs> Energy and RMS force=    -167.9381656        0.1953672892E-03 after     12 steps, step:  0.46752E-04
 energy increase:    -167.938165588351     to     -167.938165579272     decreasing step to  0.83354018E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.1701063632E-03 after     13 steps, step:  0.83354E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.1444760107E-03 after     14 steps, step:  0.57171E-04
 mylbfgs> Energy and RMS force=    -167.9381656        0.1574502059E-03 after     15 steps, step:  0.42658E-04
 energy increase:    -167.938165620943     to     -167.938165612003     decreasing step to  0.97220030E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.1276186939E-03 after     16 steps, step:  0.97220E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.8463817459E-04 after     17 steps, step:  0.54510E-04
 mylbfgs> Energy and RMS force=    -167.9381656        0.2258591423E-03 after     18 steps, step:  0.23190E-04
 mylbfgs> Energy and RMS force=    -167.9381656        0.5222245464E-04 after     19 steps, step:  0.58913E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.4565620491E-04 after     20 steps, step:  0.33403E-05
 mylbfgs> Energy and RMS force=    -167.9381656        0.4082436909E-04 after     21 steps, step:  0.10349E-04
 energy increase:    -167.938165649859     to     -167.938165649211     decreasing step to  0.18584010E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.3382478793E-04 after     22 steps, step:  0.18584E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.5123191645E-04 after     23 steps, step:  0.12800E-04
 mylbfgs> Energy and RMS force=    -167.9381657        0.7450303320E-04 after     24 steps, step:  0.13229E-04
 mylbfgs> Energy and RMS force=    -167.9381657        0.4366987272E-04 after     25 steps, step:  0.15773E-04
 bfgsts> RMS grad=      0.0000437 subspace grad=      0.0000437 unscaled EF step length=      0.0000105

 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9381656541
 potential> RMS force:                                            .4366995031E-04   |gradient|=.4662674767E-03
 Smallest eigenvalue=    -2.373528375     overlap with previous vector=   -0.9999994290    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.780364E-06   -0.237353E+01  0.328778E-06 0.110624E+00    0.862555E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9381657        0.4366988917E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9381657        0.2698322625E-04 after      1 steps, step:  0.24410E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2585930052E-04 after      2 steps, step:  0.42497E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.5270397220E-04 after      3 steps, step:  0.44946E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2317009787E-04 after      4 steps, step:  0.17504E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1837808842E-04 after      5 steps, step:  0.37137E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1945810487E-04 after      6 steps, step:  0.29207E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.5972056728E-04 after      7 steps, step:  0.65164E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1270194018E-04 after      8 steps, step:  0.14408E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1053313788E-04 after      9 steps, step:  0.48867E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1401078066E-04 after     10 steps, step:  0.15813E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2148450195E-04 after     11 steps, step:  0.28648E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1802666897E-04 after     12 steps, step:  0.46072E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1302786890E-04 after     13 steps, step:  0.25235E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1227145391E-04 after     14 steps, step:  0.43715E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2905942968E-04 after     15 steps, step:  0.40496E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1117316392E-04 after     16 steps, step:  0.43672E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.9319569051E-05 after     17 steps, step:  0.67330E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1427296202E-04 after     18 steps, step:  0.14443E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1987082761E-04 after     19 steps, step:  0.33755E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.3655212591E-04 after     20 steps, step:  0.63662E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1327905201E-04 after     21 steps, step:  0.22044E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1125348624E-04 after     22 steps, step:  0.78482E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1279650172E-04 after     23 steps, step:  0.25145E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2603186092E-04 after     24 steps, step:  0.40202E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1332003574E-04 after     25 steps, step:  0.24193E-05
 bfgsts> RMS grad=      0.0000133 subspace grad=      0.0000133 unscaled EF step length=      0.0000003

 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.9381656577
 potential> RMS force:                                            .1332003577E-04   |gradient|=.1422190643E-03
 Smallest eigenvalue=    -2.373074718     overlap with previous vector=    0.9999999931    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.107266E-07   -0.237307E+01  0.452013E-08 0.132638E+00    0.297731E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9381657        0.1332003573E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -167.9381657        0.1112120020E-04 after      1 steps, step:  0.27662E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1404014795E-04 after      2 steps, step:  0.31074E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2913967382E-04 after      3 steps, step:  0.57524E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1081830777E-04 after      4 steps, step:  0.14012E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.8406586787E-05 after      5 steps, step:  0.52288E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1074826969E-04 after      6 steps, step:  0.13010E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.1053345949E-04 after      7 steps, step:  0.24974E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.8968945722E-05 after      8 steps, step:  0.40185E-05
 energy increase:    -167.938165658186     to     -167.938165658075     decreasing step to  0.34560501E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.7165649070E-05 after      9 steps, step:  0.34561E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.3042011521E-05 after     10 steps, step:  0.11162E-05
 mylbfgs> Energy and RMS force=    -167.9381657        0.2787575121E-05 after     11 steps, step:  0.34911E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.7147050813E-05 after     12 steps, step:  0.62852E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.2398567130E-05 after     13 steps, step:  0.12268E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1789142807E-05 after     14 steps, step:  0.95065E-07
 mylbfgs> Energy and RMS force=    -167.9381657        0.1668245302E-05 after     15 steps, step:  0.21540E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.2540828740E-05 after     16 steps, step:  0.26003E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.1252484230E-05 after     17 steps, step:  0.26552E-06
 mylbfgs> Energy and RMS force=    -167.9381657        0.8977300634E-06 after     18 steps, step:  0.16543E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0027430195
 mylbfgs> Final energy is   -167.93816565822112    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          9
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0695018559
 potential> RMS force:                                            .2460236367E-01   |gradient|=.2626813621    
 Smallest eigenvalue=    -4.529310783    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.215909E+00   -0.452931E+01  0.475615E-01 0.550000E-01    0.150917E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0643289        0.1383176605E-01 after      0 steps
 energy increase:    -168.064328908419     to     -168.064293608742     decreasing step to  0.21810224E-03
 mylbfgs> Energy and RMS force=    -168.0643575        0.1193237212E-01 after      1 steps, step:  0.21810E-03
 mylbfgs> Energy and RMS force=    -168.0644994        0.2019068939E-01 after      2 steps, step:  0.15510E-02
 mylbfgs> Energy and RMS force=    -168.0646990        0.2947506977E-01 after      3 steps, step:  0.26689E-02
 bfgsts> RMS grad=      0.0294754 subspace grad=      0.0294751 unscaled EF step length=      0.0475615

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0646990385
 potential> RMS force:                                            .2947542046E-01   |gradient|=.3147113708    
 Smallest eigenvalue=    -4.469299994     overlap with previous vector=   -0.9965734620    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.100348E-01   -0.446930E+01 -0.224526E-02 0.659450E-01    0.677653E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0646878        0.2944363922E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0651234        0.3619150772E-01 after      1 steps, step:  0.70355E-02
 energy increase:    -168.065123402184     to     -168.063667290639     decreasing step to  0.12451453E-02
 mylbfgs> Energy and RMS force=    -168.0652029        0.3490520078E-01 after      2 steps, step:  0.12451E-02
 mylbfgs> Energy and RMS force=    -168.0654814        0.1707348716E-01 after      3 steps, step:  0.63321E-02
 bfgsts> RMS grad=      0.0170810 subspace grad=      0.0170735 unscaled EF step length=      0.0022453

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0654813782
 potential> RMS force:                                            .1708102903E-01   |gradient|=.1823754836    
 Smallest eigenvalue=    -4.238153581     overlap with previous vector=    0.9977978452    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.385230E-02   -0.423815E+01  0.908955E-03 0.653509E-01    0.516670E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0654796        0.1707466447E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0655548        0.1720825298E-01 after      1 steps, step:  0.16956E-02
 mylbfgs> Energy and RMS force=    -168.0655950        0.1124687724E-01 after      2 steps, step:  0.11913E-02
 mylbfgs> Energy and RMS force=    -168.0656109        0.6830591926E-02 after      3 steps, step:  0.24751E-03
 bfgsts> RMS grad=      0.0068306 subspace grad=      0.0068306 unscaled EF step length=      0.0009090

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0656108835
 potential> RMS force:                                            .6830596082E-02   |gradient|=.7293080888E-01
 Smallest eigenvalue=    -4.151542966     overlap with previous vector=    0.9999944440    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.221362E-04   -0.415154E+01  0.533203E-05 0.783557E-01    0.302545E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0656109        0.6830595827E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0656354        0.7035605355E-02 after      1 steps, step:  0.78048E-03
 mylbfgs> Energy and RMS force=    -168.0656576        0.8796705613E-02 after      2 steps, step:  0.82695E-03
 mylbfgs> Energy and RMS force=    -168.0657032        0.1050417017E-01 after      3 steps, step:  0.20148E-02
 energy increase:    -168.065703159956     to     -168.065669583731     decreasing step to  0.33297025E-03
 mylbfgs> Energy and RMS force=    -168.0657116        0.9637962923E-02 after      4 steps, step:  0.33297E-03
 mylbfgs> Energy and RMS force=    -168.0657469        0.6163784563E-02 after      5 steps, step:  0.20837E-02
 mylbfgs> Energy and RMS force=    -168.0657652        0.7816237108E-02 after      6 steps, step:  0.13943E-02
 mylbfgs> Energy and RMS force=    -168.0657851        0.9039004316E-02 after      7 steps, step:  0.15398E-02
 mylbfgs> Energy and RMS force=    -168.0657978        0.4873164359E-02 after      8 steps, step:  0.28348E-03
 mylbfgs> Energy and RMS force=    -168.0658099        0.4650801693E-02 after      9 steps, step:  0.54787E-03
 mylbfgs> Energy and RMS force=    -168.0658201        0.5114709972E-02 after     10 steps, step:  0.61875E-03
 mylbfgs> Energy and RMS force=    -168.0658284        0.1179261058E-01 after     11 steps, step:  0.17434E-02
 mylbfgs> Energy and RMS force=    -168.0658450        0.4382358380E-02 after     12 steps, step:  0.37056E-03
 mylbfgs> Energy and RMS force=    -168.0658543        0.4472626696E-02 after     13 steps, step:  0.46109E-03
 mylbfgs> Energy and RMS force=    -168.0658710        0.6099717938E-02 after     14 steps, step:  0.13625E-02
 mylbfgs> Energy and RMS force=    -168.0658870        0.1261381023E-01 after     15 steps, step:  0.25093E-02
 mylbfgs> Energy and RMS force=    -168.0659097        0.6214045599E-02 after     16 steps, step:  0.16172E-02
 mylbfgs> Energy and RMS force=    -168.0659241        0.4983944870E-02 after     17 steps, step:  0.10779E-02
 mylbfgs> Energy and RMS force=    -168.0659397        0.6054916685E-02 after     18 steps, step:  0.17248E-02
 mylbfgs> Energy and RMS force=    -168.0659500        0.1323323131E-01 after     19 steps, step:  0.30633E-02
 mylbfgs> Energy and RMS force=    -168.0659681        0.5674747780E-02 after     20 steps, step:  0.57933E-03
 mylbfgs> Energy and RMS force=    -168.0659799        0.4259146922E-02 after     21 steps, step:  0.10102E-02
 mylbfgs> Energy and RMS force=    -168.0659905        0.5388159665E-02 after     22 steps, step:  0.14358E-02
 mylbfgs> Energy and RMS force=    -168.0660104        0.7699617411E-02 after     23 steps, step:  0.29074E-02
 mylbfgs> Energy and RMS force=    -168.0660162        0.1181845948E-01 after     24 steps, step:  0.41282E-02
 mylbfgs> Energy and RMS force=    -168.0660303        0.3597886440E-02 after     25 steps, step:  0.77133E-03
 bfgsts> RMS grad=      0.0036088 subspace grad=      0.0035979 unscaled EF step length=      0.0000053

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0660303127
 potential> RMS force:                                            .3608827315E-02   |gradient|=.3853173164E-01
 Smallest eigenvalue=    -4.039024791     overlap with previous vector=    0.9984748400    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.320460E-02   -0.403902E+01 -0.793408E-03 0.776498E-01    0.419023E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0660290        0.3596214812E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0660325        0.3044811290E-02 after      1 steps, step:  0.24017E-03
 mylbfgs> Energy and RMS force=    -168.0660382        0.2950991093E-02 after      2 steps, step:  0.55195E-03
 mylbfgs> Energy and RMS force=    -168.0660429        0.5784244711E-02 after      3 steps, step:  0.18357E-02
 bfgsts> RMS grad=      0.0057842 subspace grad=      0.0057842 unscaled EF step length=      0.0007934

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0660429162
 potential> RMS force:                                            .5784245735E-02   |gradient|=.6175884434E-01
 Smallest eigenvalue=    -4.023810598     overlap with previous vector=    0.9999740656    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.432758E-04   -0.402381E+01 -0.107549E-04 0.931021E-01    0.562297E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0660429        0.5784244294E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0660474        0.1881817038E-02 after      1 steps, step:  0.10112E-02
 mylbfgs> Energy and RMS force=    -168.0660487        0.1537717057E-02 after      2 steps, step:  0.26258E-03
 mylbfgs> Energy and RMS force=    -168.0660507        0.2328519898E-02 after      3 steps, step:  0.10491E-02
 mylbfgs> Energy and RMS force=    -168.0660521        0.3229007315E-02 after      4 steps, step:  0.10627E-02
 mylbfgs> Energy and RMS force=    -168.0660533        0.1601445466E-02 after      5 steps, step:  0.15271E-03
 mylbfgs> Energy and RMS force=    -168.0660544        0.1251637982E-02 after      6 steps, step:  0.50573E-03
 mylbfgs> Energy and RMS force=    -168.0660552        0.1346575191E-02 after      7 steps, step:  0.48304E-03
 mylbfgs> Energy and RMS force=    -168.0660569        0.3569887980E-02 after      8 steps, step:  0.16293E-02
 mylbfgs> Energy and RMS force=    -168.0660587        0.1661492489E-02 after      9 steps, step:  0.11469E-02
 mylbfgs> Energy and RMS force=    -168.0660595        0.1187228812E-02 after     10 steps, step:  0.10362E-03
 mylbfgs> Energy and RMS force=    -168.0660608        0.1380534030E-02 after     11 steps, step:  0.31921E-03
 mylbfgs> Energy and RMS force=    -168.0660614        0.3401809318E-02 after     12 steps, step:  0.88158E-03
 mylbfgs> Energy and RMS force=    -168.0660624        0.1365187144E-02 after     13 steps, step:  0.98991E-04
 mylbfgs> Energy and RMS force=    -168.0660629        0.8562486128E-03 after     14 steps, step:  0.38997E-03
 mylbfgs> Energy and RMS force=    -168.0660632        0.1057336045E-02 after     15 steps, step:  0.37994E-03
 mylbfgs> Energy and RMS force=    -168.0660641        0.1464056113E-02 after     16 steps, step:  0.84309E-03
 mylbfgs> Energy and RMS force=    -168.0660644        0.3642642356E-02 after     17 steps, step:  0.13180E-02
 mylbfgs> Energy and RMS force=    -168.0660656        0.1354934421E-02 after     18 steps, step:  0.23030E-03
 mylbfgs> Energy and RMS force=    -168.0660660        0.9138281705E-03 after     19 steps, step:  0.11851E-03
 mylbfgs> Energy and RMS force=    -168.0660666        0.1064949558E-02 after     20 steps, step:  0.32285E-03
 mylbfgs> Energy and RMS force=    -168.0660673        0.1247278135E-02 after     21 steps, step:  0.50118E-03
 mylbfgs> Energy and RMS force=    -168.0660675        0.2436942523E-02 after     22 steps, step:  0.10719E-02
 mylbfgs> Energy and RMS force=    -168.0660682        0.7185030549E-03 after     23 steps, step:  0.13746E-03
 mylbfgs> Energy and RMS force=    -168.0660684        0.6875603786E-03 after     24 steps, step:  0.43140E-04
 mylbfgs> Energy and RMS force=    -168.0660688        0.8582930859E-03 after     25 steps, step:  0.32637E-03
 bfgsts> RMS grad=      0.0008613 subspace grad=      0.0008583 unscaled EF step length=      0.0000108

 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0660688470
 potential> RMS force:                                            .8612529140E-03   |gradient|=.9195664758E-02
 Smallest eigenvalue=    -3.924008258     overlap with previous vector=    0.9994050354    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.781102E-03   -0.392401E+01 -0.199057E-03 0.922634E-01    0.923036E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0660688        0.8581157023E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0660690        0.2089739399E-02 after      1 steps, step:  0.61521E-03
 mylbfgs> Energy and RMS force=    -168.0660696        0.9279344502E-03 after      2 steps, step:  0.28701E-03
 mylbfgs> Energy and RMS force=    -168.0660700        0.9114402671E-03 after      3 steps, step:  0.38733E-03
 bfgsts> RMS grad=      0.0009114 subspace grad=      0.0009114 unscaled EF step length=      0.0001991

 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0660700475
 potential> RMS force:                                            .9114407908E-03   |gradient|=.9731524646E-02
 Smallest eigenvalue=    -3.915423402     overlap with previous vector=   -0.9999907549    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.146530E-04   -0.391542E+01  0.374238E-05 0.110624E+00    0.170311E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0660700        0.9114397454E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0660707        0.1383750934E-02 after      1 steps, step:  0.81559E-03
 mylbfgs> Energy and RMS force=    -168.0660719        0.2417195474E-02 after      2 steps, step:  0.17296E-02
 mylbfgs> Energy and RMS force=    -168.0660738        0.2270040075E-02 after      3 steps, step:  0.25526E-02
 mylbfgs> Energy and RMS force=    -168.0660784        0.2764152563E-02 after      4 steps, step:  0.52539E-02
 mylbfgs> Energy and RMS force=    -168.0661038        0.6970057786E-01 after      5 steps, step:  0.10000    
 energy increase:    -168.066103765235     to     -168.066084207135     decreasing step to  0.95777782E-02
 mylbfgs> Energy and RMS force=    -168.0663546        0.5945888231E-01 after      6 steps, step:  0.95778E-02
 energy increase:    -168.066354584169     to     -168.066319870096     decreasing step to  0.17809421E-02
 mylbfgs> Energy and RMS force=    -168.0665311        0.5317079681E-01 after      7 steps, step:  0.17809E-02
 mylbfgs> Energy and RMS force=    -168.0672786        0.4287443688E-01 after      8 steps, step:  0.73412E-02
 mylbfgs> Energy and RMS force=    -168.0680802        0.4968416532E-01 after      9 steps, step:  0.13557E-01
 mylbfgs> Energy and RMS force=    -168.0694139        0.7049122744E-01 after     10 steps, step:  0.35482E-01
 mylbfgs> Energy and RMS force=    -168.0715270        0.8179821232E-01 after     11 steps, step:  0.24104E-01
 mylbfgs> Energy and RMS force=    -168.0743201        0.1018289835     after     12 steps, step:  0.32499E-01
 mylbfgs> Energy and RMS force=    -168.0757916        0.6356731110E-01 after     13 steps, step:  0.14986E-01
 mylbfgs> Energy and RMS force=    -168.0773228        0.6094791297E-01 after     14 steps, step:  0.17127E-01
 mylbfgs> Energy and RMS force=    -168.0789529        0.4835862089E-01 after     15 steps, step:  0.11611E-01
 mylbfgs> Energy and RMS force=    -168.0800620        0.8346281153E-01 after     16 steps, step:  0.22483E-01
 mylbfgs> Energy and RMS force=    -168.0807896        0.5697236874E-01 after     17 steps, step:  0.45639E-02
 mylbfgs> Energy and RMS force=    -168.0811577        0.2568363829E-01 after     18 steps, step:  0.45540E-02
 mylbfgs> Energy and RMS force=    -168.0813852        0.1860448968E-01 after     19 steps, step:  0.14512E-02
 mylbfgs> Energy and RMS force=    -168.0817100        0.2398983042E-01 after     20 steps, step:  0.36680E-02
 mylbfgs> Energy and RMS force=    -168.0819175        0.4444180656E-01 after     21 steps, step:  0.42034E-02
 mylbfgs> Energy and RMS force=    -168.0821974        0.2187461502E-01 after     22 steps, step:  0.26702E-02
 mylbfgs> Energy and RMS force=    -168.0824503        0.1696165299E-01 after     23 steps, step:  0.36143E-02
 mylbfgs> Energy and RMS force=    -168.0826258        0.1897181150E-01 after     24 steps, step:  0.33574E-02
 energy increase:    -168.082625804727     to     -168.082624691837     decreasing step to  0.52271025E-03
 mylbfgs> Energy and RMS force=    -168.0826638        0.1751849381E-01 after     25 steps, step:  0.52271E-03
 bfgsts> RMS grad=      0.0509669 subspace grad=      0.0175185 unscaled EF step length=      0.0000037

 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0826638129
 potential> RMS force:                                            .5096690167E-01   |gradient|=.5441775973    
 Smallest eigenvalue=    -3.585705100     overlap with previous vector=    0.7467070164    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.403347E+00   -0.358571E+01  0.996611E-01 0.109627E+00    0.746945E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0597613        0.5556410534E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0617246        0.3871643348E-01 after      1 steps, step:  0.15789E-01
 mylbfgs> Energy and RMS force=    -168.0623395        0.7913762497E-01 after      2 steps, step:  0.69787E-02
 mylbfgs> Energy and RMS force=    -168.0631304        0.4084756676E-01 after      3 steps, step:  0.20094E-02
 bfgsts> RMS grad=      0.0410555 subspace grad=      0.0408476 unscaled EF step length=      0.1110992

 BFGSTS> Beginning of optimization cycle   10.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0631304286
 potential> RMS force:                                            .4105547497E-01   |gradient|=.4383525189    
 Smallest eigenvalue=    -3.800078364     overlap with previous vector=   -0.9853281960    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.497075E-01   -0.380008E+01 -0.130784E-01 0.131443E+00    0.240909E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0628061        0.4066127713E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0632345        0.3758745952E-01 after      1 steps, step:  0.16655E-02
 mylbfgs> Energy and RMS force=    -168.0644946        0.5170297346E-01 after      2 steps, step:  0.82545E-02
 mylbfgs> Energy and RMS force=    -168.0652782        0.8264193111E-01 after      3 steps, step:  0.10932E-01
 bfgsts> RMS grad=      0.0826421 subspace grad=      0.0826419 unscaled EF step length=      0.0130784

 BFGSTS> Beginning of optimization cycle   11.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0652782312
 potential> RMS force:                                            .8264210769E-01   |gradient|=.8823762507    
 Smallest eigenvalue=    -3.850875835     overlap with previous vector=    0.9987600825    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.371695E-02   -0.385088E+01 -0.965222E-03 0.157600E+00    0.309408E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0652764        0.8264124590E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0662566        0.4231519198E-01 after      1 steps, step:  0.58712E-02
 mylbfgs> Energy and RMS force=    -168.0669656        0.2821983208E-01 after      2 steps, step:  0.68069E-02
 mylbfgs> Energy and RMS force=    -168.0673754        0.2715136522E-01 after      3 steps, step:  0.56087E-02
 bfgsts> RMS grad=      0.0271514 subspace grad=      0.0271514 unscaled EF step length=      0.0009652

 BFGSTS> Beginning of optimization cycle   12.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0673754116
 potential> RMS force:                                            .2715144416E-01   |gradient|=.2898980939    
 Smallest eigenvalue=    -3.797610218     overlap with previous vector=   -0.9996947125    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.493011E-03   -0.379761E+01  0.129821E-03 0.188963E+00    0.431813E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0673754        0.2715139958E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0675805        0.5730000214E-01 after      1 steps, step:  0.84624E-02
 mylbfgs> Energy and RMS force=    -168.0679537        0.2154944385E-01 after      2 steps, step:  0.14568E-02
 mylbfgs> Energy and RMS force=    -168.0681278        0.1723792746E-01 after      3 steps, step:  0.15196E-02
 bfgsts> RMS grad=      0.0172379 subspace grad=      0.0172379 unscaled EF step length=      0.0001298

 BFGSTS> Beginning of optimization cycle   13.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0681277734
 potential> RMS force:                                            .1723792782E-01   |gradient|=.1840507042    
 Smallest eigenvalue=    -3.761010914     overlap with previous vector=   -0.9998169122    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.143389E-02   -0.376101E+01  0.381252E-03 0.187260E+00    0.132990E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0681275        0.1723730986E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0683427        0.2125487709E-01 after      1 steps, step:  0.32782E-02
 mylbfgs> Energy and RMS force=    -168.0685029        0.3803015981E-01 after      2 steps, step:  0.47695E-02
 mylbfgs> Energy and RMS force=    -168.0686843        0.1566439047E-01 after      3 steps, step:  0.23499E-02
 bfgsts> RMS grad=      0.0156647 subspace grad=      0.0156644 unscaled EF step length=      0.0003813

 BFGSTS> Beginning of optimization cycle   14.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0686843364
 potential> RMS force:                                            .1566470806E-01   |gradient|=.1672533137    
 Smallest eigenvalue=    -3.689577452     overlap with previous vector=    0.9997182108    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.184106E-02   -0.368958E+01  0.498990E-03 0.185573E+00    0.160607E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0686839        0.1566371803E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0687544        0.1123390763E-01 after      1 steps, step:  0.95106E-03
 mylbfgs> Energy and RMS force=    -168.0688278        0.1154623073E-01 after      2 steps, step:  0.17285E-02
 mylbfgs> Energy and RMS force=    -168.0688774        0.2129842083E-01 after      3 steps, step:  0.24868E-02
 bfgsts> RMS grad=      0.0212984 subspace grad=      0.0212984 unscaled EF step length=      0.0004990

 BFGSTS> Beginning of optimization cycle   15.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0688774447
 potential> RMS force:                                            .2129842612E-01   |gradient|=.2274049623    
 Smallest eigenvalue=    -3.713999948     overlap with previous vector=    0.9999501724    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.238292E-03   -0.371400E+01  0.641605E-04 0.222502E+00    0.179825E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0688774        0.2129841538E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0689297        0.8830472139E-02 after      1 steps, step:  0.10352E-02
 mylbfgs> Energy and RMS force=    -168.0689487        0.6496588199E-02 after      2 steps, step:  0.42960E-03
 mylbfgs> Energy and RMS force=    -168.0689725        0.7530007254E-02 after      3 steps, step:  0.87910E-03
 mylbfgs> Energy and RMS force=    -168.0690038        0.1232337112E-01 after      4 steps, step:  0.17702E-02
 mylbfgs> Energy and RMS force=    -168.0690346        0.7521207498E-02 after      5 steps, step:  0.17924E-02
 mylbfgs> Energy and RMS force=    -168.0690528        0.5338376262E-02 after      6 steps, step:  0.70227E-03
 mylbfgs> Energy and RMS force=    -168.0690739        0.6610094269E-02 after      7 steps, step:  0.13908E-02
 mylbfgs> Energy and RMS force=    -168.0690816        0.1089747745E-01 after      8 steps, step:  0.14267E-02
 mylbfgs> Energy and RMS force=    -168.0690942        0.4745859784E-02 after      9 steps, step:  0.28367E-03
 mylbfgs> Energy and RMS force=    -168.0691022        0.3019404593E-02 after     10 steps, step:  0.34700E-03
 mylbfgs> Energy and RMS force=    -168.0691078        0.3229474115E-02 after     11 steps, step:  0.50713E-03
 mylbfgs> Energy and RMS force=    -168.0691163        0.6721034443E-02 after     12 steps, step:  0.11554E-02
 mylbfgs> Energy and RMS force=    -168.0691234        0.4297043284E-02 after     13 steps, step:  0.93745E-03
 mylbfgs> Energy and RMS force=    -168.0691268        0.2619751884E-02 after     14 steps, step:  0.17263E-03
 mylbfgs> Energy and RMS force=    -168.0691305        0.2259399291E-02 after     15 steps, step:  0.27067E-03
 mylbfgs> Energy and RMS force=    -168.0691350        0.3280161935E-02 after     16 steps, step:  0.61906E-03
 mylbfgs> Energy and RMS force=    -168.0691396        0.3812117059E-02 after     17 steps, step:  0.10767E-02
 mylbfgs> Energy and RMS force=    -168.0691422        0.2649800228E-02 after     18 steps, step:  0.42945E-03
 mylbfgs> Energy and RMS force=    -168.0691436        0.1672281269E-02 after     19 steps, step:  0.10819E-03
 mylbfgs> Energy and RMS force=    -168.0691449        0.1321032655E-02 after     20 steps, step:  0.22311E-03
 mylbfgs> Energy and RMS force=    -168.0691461        0.2307967157E-02 after     21 steps, step:  0.41394E-03
 mylbfgs> Energy and RMS force=    -168.0691472        0.1390298180E-02 after     22 steps, step:  0.34213E-03
 mylbfgs> Energy and RMS force=    -168.0691477        0.9317424120E-03 after     23 steps, step:  0.15959E-03
 mylbfgs> Energy and RMS force=    -168.0691481        0.1012224845E-02 after     24 steps, step:  0.16834E-03
 mylbfgs> Energy and RMS force=    -168.0691483        0.8136393988E-03 after     25 steps, step:  0.76277E-04
 bfgsts> RMS grad=      0.0008138 subspace grad=      0.0008136 unscaled EF step length=      0.0000642

 BFGSTS> Beginning of optimization cycle   16.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0691483495
 potential> RMS force:                                            .8138369511E-03   |gradient|=.8689400811E-02
 Smallest eigenvalue=    -3.724135925     overlap with previous vector=    0.9998672905    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.220813E-03   -0.372414E+01 -0.592924E-04 0.220498E+00    0.116050E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0691483        0.8135760741E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0691485        0.5545981697E-03 after      1 steps, step:  0.41335E-04
 mylbfgs> Energy and RMS force=    -168.0691487        0.6303620149E-03 after      2 steps, step:  0.88966E-04
 mylbfgs> Energy and RMS force=    -168.0691488        0.9259535722E-03 after      3 steps, step:  0.86843E-04
 bfgsts> RMS grad=      0.0009260 subspace grad=      0.0009260 unscaled EF step length=      0.0000593

 BFGSTS> Beginning of optimization cycle   17.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0691488137
 potential> RMS force:                                            .9259535746E-03   |gradient|=.9886478774E-02
 Smallest eigenvalue=    -3.726623249     overlap with previous vector=    0.9999996569    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.145992E-05   -0.372662E+01  0.391754E-06 0.264377E+00    0.783037E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0691488        0.9259535645E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0691489        0.5322268750E-03 after      1 steps, step:  0.31339E-04
 mylbfgs> Energy and RMS force=    -168.0691491        0.3143956840E-03 after      2 steps, step:  0.86164E-04
 mylbfgs> Energy and RMS force=    -168.0691491        0.3024847563E-03 after      3 steps, step:  0.39181E-04
 mylbfgs> Energy and RMS force=    -168.0691492        0.6336185089E-03 after      4 steps, step:  0.11086E-03
 mylbfgs> Energy and RMS force=    -168.0691492        0.2537068173E-03 after      5 steps, step:  0.19693E-04
 mylbfgs> Energy and RMS force=    -168.0691492        0.2556219116E-03 after      6 steps, step:  0.14856E-04
 mylbfgs> Energy and RMS force=    -168.0691493        0.3643586634E-03 after      7 steps, step:  0.60332E-04
 energy increase:    -168.069149299489     to     -168.069149263851     decreasing step to  0.11729471E-04
 mylbfgs> Energy and RMS force=    -168.0691493        0.3139064665E-03 after      8 steps, step:  0.11729E-04
 mylbfgs> Energy and RMS force=    -168.0691494        0.2573698070E-03 after      9 steps, step:  0.78792E-04
 mylbfgs> Energy and RMS force=    -168.0691494        0.2722033872E-03 after     10 steps, step:  0.64114E-04
 energy increase:    -168.069149395842     to     -168.069149284010     decreasing step to  0.20318551E-04
 mylbfgs> Energy and RMS force=    -168.0691494        0.2231406873E-03 after     11 steps, step:  0.20319E-04
 mylbfgs> Energy and RMS force=    -168.0691495        0.2379934118E-03 after     12 steps, step:  0.11584E-03
 mylbfgs> Energy and RMS force=    -168.0691495        0.5861117325E-03 after     13 steps, step:  0.98423E-04
 mylbfgs> Energy and RMS force=    -168.0691495        0.1988108570E-03 after     14 steps, step:  0.18369E-04
 mylbfgs> Energy and RMS force=    -168.0691495        0.1604238952E-03 after     15 steps, step:  0.18957E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.1859129117E-03 after     16 steps, step:  0.25495E-04
 energy increase:    -168.069149560598     to     -168.069149555324     decreasing step to  0.79979607E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.1683802930E-03 after     17 steps, step:  0.79980E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.1542159489E-03 after     18 steps, step:  0.65188E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.5661968820E-03 after     19 steps, step:  0.65896E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.1276887779E-03 after     20 steps, step:  0.84316E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.9022499655E-04 after     21 steps, step:  0.68166E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.9454936027E-04 after     22 steps, step:  0.14946E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.2505408647E-03 after     23 steps, step:  0.23106E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.6262335667E-04 after     24 steps, step:  0.72733E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.5372460297E-04 after     25 steps, step:  0.43686E-05
 bfgsts> RMS grad=      0.0000537 subspace grad=      0.0000537 unscaled EF step length=      0.0000004

 BFGSTS> Beginning of optimization cycle   18.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0691496439
 potential> RMS force:                                            .5372477087E-04   |gradient|=.5736235827E-03
 Smallest eigenvalue=    -3.730673788     overlap with previous vector=    0.9999986066    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.147724E-05   -0.373067E+01 -0.395972E-06 0.261995E+00    0.780775E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0691496        0.5372459257E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0691496        0.6259208855E-04 after      1 steps, step:  0.86453E-05
 energy increase:    -168.069149645747     to     -168.069149645643     decreasing step to  0.14891943E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.5810003429E-04 after      2 steps, step:  0.14892E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.4232748620E-04 after      3 steps, step:  0.13042E-04
 mylbfgs> Energy and RMS force=    -168.0691496        0.3074302900E-04 after      4 steps, step:  0.61673E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.6019930867E-04 after      5 steps, step:  0.63234E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.2110017654E-04 after      6 steps, step:  0.11161E-05
 mylbfgs> Energy and RMS force=    -168.0691496        0.1759759011E-04 after      7 steps, step:  0.85604E-06
 mylbfgs> Energy and RMS force=    -168.0691496        0.1951966368E-04 after      8 steps, step:  0.27863E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.3166577983E-04 after      9 steps, step:  0.35337E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1386361121E-04 after     10 steps, step:  0.29920E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1402944872E-04 after     11 steps, step:  0.20065E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.2850289847E-04 after     12 steps, step:  0.64000E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.2035682651E-04 after     13 steps, step:  0.26079E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1155568075E-04 after     14 steps, step:  0.74717E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.8601686263E-05 after     15 steps, step:  0.11512E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1157100136E-04 after     16 steps, step:  0.17012E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.2150115279E-04 after     17 steps, step:  0.49086E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1335806395E-04 after     18 steps, step:  0.34666E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1124321445E-04 after     19 steps, step:  0.18323E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.2004375379E-04 after     20 steps, step:  0.42884E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.1039068831E-04 after     21 steps, step:  0.15944E-05
 mylbfgs> Energy and RMS force=    -168.0691497        0.4986327341E-05 after     22 steps, step:  0.82789E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.3994950226E-05 after     23 steps, step:  0.29747E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.5403457462E-05 after     24 steps, step:  0.97949E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.1263175385E-04 after     25 steps, step:  0.15239E-05
 bfgsts> RMS grad=      0.0000126 subspace grad=      0.0000126 unscaled EF step length=      0.0000004

 BFGSTS> Beginning of optimization cycle   19.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.0691496512
 potential> RMS force:                                            .1263175386E-04   |gradient|=.1348702245E-03
 Smallest eigenvalue=    -3.730458232     overlap with previous vector=    0.9999999976    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.633086E-08   -0.373046E+01 -0.169707E-08 0.314132E+00    0.293403E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.0691497        0.1263175385E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.0691497        0.4360105630E-05 after      1 steps, step:  0.19641E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.2780523006E-05 after      2 steps, step:  0.41653E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.2801299920E-05 after      3 steps, step:  0.64615E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.4150713947E-05 after      4 steps, step:  0.72002E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.3357573190E-05 after      5 steps, step:  0.61422E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.1361035781E-05 after      6 steps, step:  0.28670E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.1229391401E-05 after      7 steps, step:  0.13020E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.1705492798E-05 after      8 steps, step:  0.28397E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.3875816177E-05 after      9 steps, step:  0.36715E-06
 mylbfgs> Energy and RMS force=    -168.0691497        0.1400214580E-05 after     10 steps, step:  0.64318E-07
 mylbfgs> Energy and RMS force=    -168.0691497        0.9604859872E-06 after     11 steps, step:  0.98063E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014538332
 mylbfgs> Final energy is   -168.06914965120461    
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):         19
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9968883800
 potential> RMS force:                                            .1789763515E-01   |gradient|=.1910944510    
 Smallest eigenvalue=    -5.663393474    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.171517E+00   -0.566339E+01 -0.302575E-01 0.550000E-01    0.112045E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9942809        0.5877521919E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9942978        0.7261389694E-02 after      1 steps, step:  0.39382E-03
 mylbfgs> Energy and RMS force=    -168.9943271        0.9144273286E-02 after      2 steps, step:  0.76196E-03
 mylbfgs> Energy and RMS force=    -168.9943903        0.1814712919E-01 after      3 steps, step:  0.31306E-02
 bfgsts> RMS grad=      0.0181530 subspace grad=      0.0181471 unscaled EF step length=      0.0302575

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9943903285
 potential> RMS force:                                            .1815297003E-01   |gradient|=.1938206815    
 Smallest eigenvalue=    -5.405703095     overlap with previous vector=    0.9988515075    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.520226E-02   -0.540570E+01 -0.962365E-03 0.659450E-01    0.963120E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9943878        0.1814572653E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9944215        0.1380139992E-01 after      1 steps, step:  0.19286E-02
 mylbfgs> Energy and RMS force=    -168.9944431        0.6021941224E-02 after      2 steps, step:  0.39371E-03
 mylbfgs> Energy and RMS force=    -168.9944554        0.3957140097E-02 after      3 steps, step:  0.34080E-03
 bfgsts> RMS grad=      0.0039571 subspace grad=      0.0039571 unscaled EF step length=      0.0009624

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9944553923
 potential> RMS force:                                            .3957141561E-02   |gradient|=.4225071010E-01
 Smallest eigenvalue=    -5.358088621     overlap with previous vector=   -0.9999964600    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.458488E-05   -0.535809E+01  0.855693E-06 0.790681E-01    0.876420E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9944554        0.3957141540E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9944648        0.3696552480E-02 after      1 steps, step:  0.60811E-03
 mylbfgs> Energy and RMS force=    -168.9944684        0.6071571401E-02 after      2 steps, step:  0.71005E-03
 mylbfgs> Energy and RMS force=    -168.9944725        0.1809655297E-02 after      3 steps, step:  0.22076E-03
 mylbfgs> Energy and RMS force=    -168.9944734        0.1446576387E-02 after      4 steps, step:  0.77469E-04
 mylbfgs> Energy and RMS force=    -168.9944753        0.1518549913E-02 after      5 steps, step:  0.23761E-03
 mylbfgs> Energy and RMS force=    -168.9944761        0.3534122621E-02 after      6 steps, step:  0.40206E-03
 mylbfgs> Energy and RMS force=    -168.9944774        0.1370246446E-02 after      7 steps, step:  0.79239E-04
 mylbfgs> Energy and RMS force=    -168.9944779        0.8013805052E-03 after      8 steps, step:  0.96070E-04
 mylbfgs> Energy and RMS force=    -168.9944781        0.7682796663E-03 after      9 steps, step:  0.12910E-03
 mylbfgs> Energy and RMS force=    -168.9944784        0.1817175404E-02 after     10 steps, step:  0.17494E-03
 mylbfgs> Energy and RMS force=    -168.9944787        0.6033245491E-03 after     11 steps, step:  0.36386E-04
 mylbfgs> Energy and RMS force=    -168.9944788        0.4896249620E-03 after     12 steps, step:  0.40142E-04
 mylbfgs> Energy and RMS force=    -168.9944789        0.5870244757E-03 after     13 steps, step:  0.55895E-04
 mylbfgs> Energy and RMS force=    -168.9944791        0.7036047474E-03 after     14 steps, step:  0.99873E-04
 energy increase:    -168.994479127589     to     -168.994479124803     decreasing step to  0.13147724E-04
 mylbfgs> Energy and RMS force=    -168.9944792        0.6151460300E-03 after     15 steps, step:  0.13148E-04
 mylbfgs> Energy and RMS force=    -168.9944793        0.3390202713E-03 after     16 steps, step:  0.85033E-04
 mylbfgs> Energy and RMS force=    -168.9944793        0.3416372533E-03 after     17 steps, step:  0.42733E-04
 energy increase:    -168.994479342557     to     -168.994479241632     decreasing step to  0.88919931E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.2731978430E-03 after     18 steps, step:  0.88920E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.1737558295E-03 after     19 steps, step:  0.49824E-04
 mylbfgs> Energy and RMS force=    -168.9944794        0.1998597501E-03 after     20 steps, step:  0.23701E-04
 mylbfgs> Energy and RMS force=    -168.9944794        0.2469409711E-03 after     21 steps, step:  0.15039E-04
 mylbfgs> Energy and RMS force=    -168.9944794        0.8248637611E-04 after     22 steps, step:  0.52744E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.6435360744E-04 after     23 steps, step:  0.25647E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.7472946155E-04 after     24 steps, step:  0.95929E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.8659876698E-04 after     25 steps, step:  0.84262E-05
 bfgsts> RMS grad=      0.0000866 subspace grad=      0.0000866 unscaled EF step length=      0.0000009

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9944794359
 potential> RMS force:                                            .8661397744E-04   |gradient|=.9247842149E-03
 Smallest eigenvalue=    -5.375391111     overlap with previous vector=    0.9999980545    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.176464E-04   -0.537539E+01 -0.328281E-05 0.783557E-01    0.328160E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9944794        0.8659820960E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9944794        0.4584996657E-04 after      1 steps, step:  0.70273E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.2646511546E-04 after      2 steps, step:  0.17347E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.2281878138E-04 after      3 steps, step:  0.24739E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.2326614537E-04 after      4 steps, step:  0.33178E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.5921007961E-04 after      5 steps, step:  0.59561E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.1849641912E-04 after      6 steps, step:  0.95328E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1394728417E-04 after      7 steps, step:  0.11077E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.1699436505E-04 after      8 steps, step:  0.28717E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.2444149001E-04 after      9 steps, step:  0.41430E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.3159838433E-04 after     10 steps, step:  0.41702E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.6653302415E-05 after     11 steps, step:  0.18823E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.5678096530E-05 after     12 steps, step:  0.21821E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.5305339602E-05 after     13 steps, step:  0.90398E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1554387157E-04 after     14 steps, step:  0.14100E-05
 mylbfgs> Energy and RMS force=    -168.9944794        0.4198506781E-05 after     15 steps, step:  0.21815E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.2454087988E-05 after     16 steps, step:  0.24520E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.2435946709E-05 after     17 steps, step:  0.43988E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.3336552009E-05 after     18 steps, step:  0.37660E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.3523693055E-05 after     19 steps, step:  0.50951E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1877758695E-05 after     20 steps, step:  0.15168E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1866211501E-05 after     21 steps, step:  0.22714E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1767249509E-05 after     22 steps, step:  0.30694E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.4248289027E-05 after     23 steps, step:  0.45080E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.1013595834E-05 after     24 steps, step:  0.12737E-06
 mylbfgs> Energy and RMS force=    -168.9944794        0.7549383861E-06 after     25 steps, step:  0.53417E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0019471997
 mylbfgs> Final energy is   -168.99447943903846    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000033
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.3003162104
 potential> RMS force:                                            .1743479936E-01   |gradient|=.1861527171    
 Smallest eigenvalue=    -3.368195345    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.169279E+00   -0.336820E+01 -0.500000E-01 0.550000E-01    0.129490E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2961589        0.1303067553E-01 after      0 steps
 energy increase:    -169.296158910613     to     -169.295604431789     decreasing step to  0.19357030E-03
 mylbfgs> Energy and RMS force=    -169.2961776        0.6477918984E-02 after      1 steps, step:  0.19357E-03
 mylbfgs> Energy and RMS force=    -169.2961876        0.3731287637E-02 after      2 steps, step:  0.22718E-03
 mylbfgs> Energy and RMS force=    -169.2961922        0.2908123607E-02 after      3 steps, step:  0.19176E-03
 bfgsts> RMS grad=      0.0029601 subspace grad=      0.0029081 unscaled EF step length=      0.0501316

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2961921743
 potential> RMS force:                                            .2960073162E-02   |gradient|=.3160493278E-01
 Smallest eigenvalue=    -3.758542624     overlap with previous vector=    0.9961694783    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.640137E-02   -0.375854E+01  0.170315E-02 0.659450E-01    0.248705E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2961867        0.2895981398E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2961897        0.4329832685E-02 after      1 steps, step:  0.30449E-03
 mylbfgs> Energy and RMS force=    -169.2961925        0.2174759707E-02 after      2 steps, step:  0.15349E-03
 mylbfgs> Energy and RMS force=    -169.2961943        0.2071094046E-02 after      3 steps, step:  0.15123E-03
 bfgsts> RMS grad=      0.0020711 subspace grad=      0.0020711 unscaled EF step length=      0.0017031

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2961943366
 potential> RMS force:                                            .2071094593E-02   |gradient|=.2211323904E-01
 Smallest eigenvalue=    -3.757379072     overlap with previous vector=    0.9999942364    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.469750E-06   -0.375738E+01 -0.125021E-06 0.790681E-01    0.166860E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2961943        0.2071094593E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2961968        0.2151796521E-02 after      1 steps, step:  0.29164E-03
 mylbfgs> Energy and RMS force=    -169.2961978        0.4492869765E-02 after      2 steps, step:  0.42273E-03
 mylbfgs> Energy and RMS force=    -169.2962000        0.1637768674E-02 after      3 steps, step:  0.11512E-03
 mylbfgs> Energy and RMS force=    -169.2962009        0.1239806822E-02 after      4 steps, step:  0.98620E-04
 mylbfgs> Energy and RMS force=    -169.2962018        0.1355973967E-02 after      5 steps, step:  0.18906E-03
 mylbfgs> Energy and RMS force=    -169.2962020        0.3672742519E-02 after      6 steps, step:  0.28148E-03
 mylbfgs> Energy and RMS force=    -169.2962030        0.1125620678E-02 after      7 steps, step:  0.54513E-04
 mylbfgs> Energy and RMS force=    -169.2962033        0.7848341480E-03 after      8 steps, step:  0.45934E-04
 mylbfgs> Energy and RMS force=    -169.2962037        0.9676855498E-03 after      9 steps, step:  0.11181E-03
 mylbfgs> Energy and RMS force=    -169.2962042        0.9141056168E-03 after     10 steps, step:  0.14767E-03
 mylbfgs> Energy and RMS force=    -169.2962044        0.1771896234E-02 after     11 steps, step:  0.24114E-03
 mylbfgs> Energy and RMS force=    -169.2962048        0.6764711510E-03 after     12 steps, step:  0.79274E-04
 mylbfgs> Energy and RMS force=    -169.2962049        0.5063739931E-03 after     13 steps, step:  0.30966E-04
 mylbfgs> Energy and RMS force=    -169.2962051        0.5992772264E-03 after     14 steps, step:  0.99285E-04
 mylbfgs> Energy and RMS force=    -169.2962052        0.9884217009E-03 after     15 steps, step:  0.14608E-03
 mylbfgs> Energy and RMS force=    -169.2962053        0.3880691730E-03 after     16 steps, step:  0.25811E-04
 mylbfgs> Energy and RMS force=    -169.2962053        0.2714658692E-03 after     17 steps, step:  0.56945E-04
 mylbfgs> Energy and RMS force=    -169.2962054        0.2447594008E-03 after     18 steps, step:  0.57671E-04
 energy increase:    -169.296205378695     to     -169.296205344061     decreasing step to  0.83662909E-05
 mylbfgs> Energy and RMS force=    -169.2962054        0.2321399147E-03 after     19 steps, step:  0.83663E-05
 mylbfgs> Energy and RMS force=    -169.2962054        0.1657648470E-03 after     20 steps, step:  0.70664E-04
 mylbfgs> Energy and RMS force=    -169.2962054        0.4418286620E-03 after     21 steps, step:  0.35993E-04
 mylbfgs> Energy and RMS force=    -169.2962055        0.1137028143E-03 after     22 steps, step:  0.13300E-04
 mylbfgs> Energy and RMS force=    -169.2962055        0.8151572767E-04 after     23 steps, step:  0.71709E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.7069435728E-04 after     24 steps, step:  0.15559E-04
 mylbfgs> Energy and RMS force=    -169.2962055        0.1982858965E-03 after     25 steps, step:  0.15859E-04
 bfgsts> RMS grad=      0.0001983 subspace grad=      0.0001983 unscaled EF step length=      0.0000001

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2962054681
 potential> RMS force:                                            .1982863317E-03   |gradient|=.2117118680E-02
 Smallest eigenvalue=    -3.745623030     overlap with previous vector=    0.9999981559    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.471891E-05   -0.374562E+01  0.125985E-05 0.783557E-01    0.177614E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2962055        0.1982858379E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2962055        0.5695618796E-04 after      1 steps, step:  0.38035E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.4058330317E-04 after      2 steps, step:  0.40754E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.5390833295E-04 after      3 steps, step:  0.79610E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.8984743159E-04 after      4 steps, step:  0.11349E-04
 mylbfgs> Energy and RMS force=    -169.2962055        0.4566401674E-04 after      5 steps, step:  0.13720E-04
 mylbfgs> Energy and RMS force=    -169.2962055        0.2594244714E-04 after      6 steps, step:  0.30836E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.2642961967E-04 after      7 steps, step:  0.41525E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.4191802425E-04 after      8 steps, step:  0.30382E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.1847429186E-04 after      9 steps, step:  0.78549E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.1281496488E-04 after     10 steps, step:  0.12786E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.1482000811E-04 after     11 steps, step:  0.14803E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.3564861853E-04 after     12 steps, step:  0.42980E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.1259689944E-04 after     13 steps, step:  0.13982E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.1111556560E-04 after     14 steps, step:  0.82307E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.1129731177E-04 after     15 steps, step:  0.17809E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.3291046304E-04 after     16 steps, step:  0.27875E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.7447344403E-05 after     17 steps, step:  0.76475E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.5111650458E-05 after     18 steps, step:  0.30835E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.4925891802E-05 after     19 steps, step:  0.10083E-05
 mylbfgs> Energy and RMS force=    -169.2962055        0.5638357247E-05 after     20 steps, step:  0.78228E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.7806747099E-05 after     21 steps, step:  0.61051E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.2082354993E-05 after     22 steps, step:  0.30736E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.1615319684E-05 after     23 steps, step:  0.51987E-07
 mylbfgs> Energy and RMS force=    -169.2962055        0.1594123946E-05 after     24 steps, step:  0.30031E-06
 mylbfgs> Energy and RMS force=    -169.2962055        0.2406426938E-05 after     25 steps, step:  0.21492E-06
 bfgsts> RMS grad=      0.0000024 subspace grad=      0.0000024 unscaled EF step length=      0.0000013

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2962054797
 potential> RMS force:                                            .2406427075E-05   |gradient|=.2569361019E-04
 Smallest eigenvalue=    -3.745418520     overlap with previous vector=    0.9999999986    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.889503E-08   -0.374542E+01  0.237491E-08 0.939485E-01    0.780909E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2962055        0.2406426929E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2962055        0.9390220056E-06 after      1 steps, step:  0.12561E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0025906283
 mylbfgs> Final energy is   -169.29620547965484    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.7374374217
 potential> RMS force:                                            .4108540511E-02   |gradient|=.4386720854E-01
 Smallest eigenvalue=    -2.864342533    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.414196E-01   -0.286434E+01 -0.144574E-01 0.550000E-01    0.148047E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7371411        0.1467979772E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.7371414        0.8526800987E-03 after      1 steps, step:  0.24567E-04
 mylbfgs> Energy and RMS force=    -167.7371417        0.8603553216E-03 after      2 steps, step:  0.36369E-04
 mylbfgs> Energy and RMS force=    -167.7371421        0.1173174833E-02 after      3 steps, step:  0.79526E-04
 bfgsts> RMS grad=      0.0011749 subspace grad=      0.0011732 unscaled EF step length=      0.0144574

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.7371420677
 potential> RMS force:                                            .1174936388E-02   |gradient|=.1254488776E-01
 Smallest eigenvalue=    -2.968509766     overlap with previous vector=   -0.9998371949    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.552751E-03   -0.296851E+01 -0.186205E-03 0.659450E-01    0.251118E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7371420        0.1173645268E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -167.7371427        0.1675147755E-02 after      1 steps, step:  0.18578E-03
 mylbfgs> Energy and RMS force=    -167.7371433        0.2362196564E-02 after      2 steps, step:  0.33700E-03
 mylbfgs> Energy and RMS force=    -167.7371440        0.9766378707E-03 after      3 steps, step:  0.75500E-04
 bfgsts> RMS grad=      0.0009766 subspace grad=      0.0009766 unscaled EF step length=      0.0001862

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.7371440478
 potential> RMS force:                                            .9766378989E-03   |gradient|=.1042763927E-01
 Smallest eigenvalue=    -2.956767990     overlap with previous vector=    0.9999995769    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.346615E-05   -0.295677E+01 -0.117228E-05 0.790681E-01    0.158261E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7371440        0.9766378424E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -167.7371444        0.7711498571E-03 after      1 steps, step:  0.74742E-04
 mylbfgs> Energy and RMS force=    -167.7371447        0.6784915770E-03 after      2 steps, step:  0.99745E-04
 mylbfgs> Energy and RMS force=    -167.7371449        0.9370287326E-03 after      3 steps, step:  0.14315E-03
 mylbfgs> Energy and RMS force=    -167.7371450        0.6374030372E-03 after      4 steps, step:  0.85797E-04
 mylbfgs> Energy and RMS force=    -167.7371451        0.3076017890E-03 after      5 steps, step:  0.29052E-04
 mylbfgs> Energy and RMS force=    -167.7371451        0.2423027013E-03 after      6 steps, step:  0.19255E-04
 mylbfgs> Energy and RMS force=    -167.7371452        0.2902815102E-03 after      7 steps, step:  0.33568E-04
 mylbfgs> Energy and RMS force=    -167.7371452        0.3851695687E-03 after      8 steps, step:  0.55811E-04
 mylbfgs> Energy and RMS force=    -167.7371452        0.1825986935E-03 after      9 steps, step:  0.26941E-04
 mylbfgs> Energy and RMS force=    -167.7371452        0.1484792070E-03 after     10 steps, step:  0.22272E-04
 mylbfgs> Energy and RMS force=    -167.7371452        0.1521085930E-03 after     11 steps, step:  0.21003E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.1816196418E-03 after     12 steps, step:  0.41530E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.1514833401E-03 after     13 steps, step:  0.16440E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.9914077594E-04 after     14 steps, step:  0.71771E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.8892895888E-04 after     15 steps, step:  0.10457E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.1498460823E-03 after     16 steps, step:  0.16846E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.7860559243E-04 after     17 steps, step:  0.10687E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.6226585437E-04 after     18 steps, step:  0.68438E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.7195383033E-04 after     19 steps, step:  0.94892E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.6491770434E-04 after     20 steps, step:  0.11712E-04
 mylbfgs> Energy and RMS force=    -167.7371453        0.4485331600E-04 after     21 steps, step:  0.71868E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.7390790807E-04 after     22 steps, step:  0.95008E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.2270727449E-04 after     23 steps, step:  0.19854E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.1660756211E-04 after     24 steps, step:  0.98613E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.1563445181E-04 after     25 steps, step:  0.20930E-05
 bfgsts> RMS grad=      0.0000156 subspace grad=      0.0000156 unscaled EF step length=      0.0000012

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -167.7371452909
 potential> RMS force:                                            .1563461091E-04   |gradient|=.1669319641E-03
 Smallest eigenvalue=    -2.955209352     overlap with previous vector=    0.9999999057    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.750946E-06   -0.295521E+01 -0.254109E-06 0.783557E-01    0.343300E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7371453        0.1563445268E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -167.7371453        0.3384686044E-04 after      1 steps, step:  0.31404E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.1166265261E-04 after      2 steps, step:  0.57571E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.7776881006E-05 after      3 steps, step:  0.85238E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.8573643935E-05 after      4 steps, step:  0.14981E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.1398371533E-04 after      5 steps, step:  0.14657E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.6325139766E-05 after      6 steps, step:  0.11683E-05
 mylbfgs> Energy and RMS force=    -167.7371453        0.4024207264E-05 after      7 steps, step:  0.43339E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.3371886664E-05 after      8 steps, step:  0.53636E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.6562395248E-05 after      9 steps, step:  0.63839E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.2903696209E-05 after     10 steps, step:  0.23657E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.2473904030E-05 after     11 steps, step:  0.50989E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.2371160334E-05 after     12 steps, step:  0.34921E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.1040185728E-04 after     13 steps, step:  0.85991E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.1574673778E-05 after     14 steps, step:  0.27842E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.1318019292E-05 after     15 steps, step:  0.71838E-07
 mylbfgs> Energy and RMS force=    -167.7371453        0.1613225198E-05 after     16 steps, step:  0.37128E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.5301270072E-05 after     17 steps, step:  0.43098E-06
 mylbfgs> Energy and RMS force=    -167.7371453        0.1101637721E-05 after     18 steps, step:  0.90840E-07
 mylbfgs> Energy and RMS force=    -167.7371453        0.6547388091E-06 after     19 steps, step:  0.57400E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0015410551
 mylbfgs> Final energy is   -167.73714529124149    
 bfgsts> RMS grad=      0.0000007 subspace grad=      0.0000007 unscaled EF step length=      0.0000003
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9761485519
 potential> RMS force:                                            .1096440050E-01   |gradient|=.1170677622    
 Smallest eigenvalue=    -4.043083467    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.108633E+00   -0.404308E+01  0.268495E-01 0.550000E-01    0.667013E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9746277        0.4302866542E-02 after      0 steps
 energy increase:    -168.974627728485     to     -168.974627057435     decreasing step to  0.21106713E-04
 mylbfgs> Energy and RMS force=    -168.9746286        0.3424974698E-02 after      1 steps, step:  0.21107E-04
 mylbfgs> Energy and RMS force=    -168.9746310        0.1837731384E-02 after      2 steps, step:  0.11124E-03
 mylbfgs> Energy and RMS force=    -168.9746319        0.1857339756E-02 after      3 steps, step:  0.69964E-04
 bfgsts> RMS grad=      0.0019724 subspace grad=      0.0018573 unscaled EF step length=      0.0268495

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9746318553
 potential> RMS force:                                            .1972386307E-02   |gradient|=.2105932294E-01
 Smallest eigenvalue=    -3.557711185     overlap with previous vector=    0.9986457664    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.756297E-02   -0.355771E+01  0.212579E-02 0.659450E-01    0.514349E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9746238        0.1827284406E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9746263        0.2253042823E-02 after      1 steps, step:  0.26416E-03
 mylbfgs> Energy and RMS force=    -168.9746280        0.4134750847E-02 after      2 steps, step:  0.45077E-03
 mylbfgs> Energy and RMS force=    -168.9746304        0.1980754307E-02 after      3 steps, step:  0.22800E-03
 bfgsts> RMS grad=      0.0019808 subspace grad=      0.0019808 unscaled EF step length=      0.0021258

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9746303646
 potential> RMS force:                                            .1980766900E-02   |gradient|=.2114880319E-01
 Smallest eigenvalue=    -3.505297812     overlap with previous vector=    0.9999885162    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.860849E-04   -0.350530E+01  0.245585E-04 0.790681E-01    0.591524E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9746304        0.1980749468E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9746316        0.1223430142E-02 after      1 steps, step:  0.15578E-03
 mylbfgs> Energy and RMS force=    -168.9746324        0.1203850119E-02 after      2 steps, step:  0.19026E-03
 mylbfgs> Energy and RMS force=    -168.9746325        0.2188586945E-02 after      3 steps, step:  0.24390E-03
 mylbfgs> Energy and RMS force=    -168.9746329        0.4335898245E-03 after      4 steps, step:  0.81087E-04
 mylbfgs> Energy and RMS force=    -168.9746329        0.3129762560E-03 after      5 steps, step:  0.14433E-04
 mylbfgs> Energy and RMS force=    -168.9746330        0.3214214647E-03 after      6 steps, step:  0.26686E-04
 mylbfgs> Energy and RMS force=    -168.9746331        0.4217375331E-03 after      7 steps, step:  0.39302E-04
 mylbfgs> Energy and RMS force=    -168.9746331        0.3497892740E-03 after      8 steps, step:  0.50457E-04
 mylbfgs> Energy and RMS force=    -168.9746331        0.2158059956E-03 after      9 steps, step:  0.13090E-04
 mylbfgs> Energy and RMS force=    -168.9746332        0.2248205194E-03 after     10 steps, step:  0.30450E-04
 mylbfgs> Energy and RMS force=    -168.9746332        0.3349774486E-03 after     11 steps, step:  0.40715E-04
 mylbfgs> Energy and RMS force=    -168.9746332        0.2523778678E-03 after     12 steps, step:  0.60508E-04
 mylbfgs> Energy and RMS force=    -168.9746332        0.2027888951E-03 after     13 steps, step:  0.24817E-04
 mylbfgs> Energy and RMS force=    -168.9746333        0.1953599783E-03 after     14 steps, step:  0.31508E-04
 mylbfgs> Energy and RMS force=    -168.9746333        0.2617623545E-03 after     15 steps, step:  0.51700E-04
 mylbfgs> Energy and RMS force=    -168.9746333        0.3087968039E-03 after     16 steps, step:  0.64219E-04
 mylbfgs> Energy and RMS force=    -168.9746333        0.1591377192E-03 after     17 steps, step:  0.85798E-05
 mylbfgs> Energy and RMS force=    -168.9746333        0.1339264463E-03 after     18 steps, step:  0.75135E-05
 mylbfgs> Energy and RMS force=    -168.9746333        0.1530106380E-03 after     19 steps, step:  0.21095E-04
 energy increase:    -168.974633337613     to     -168.974633334848     decreasing step to  0.48193364E-05
 mylbfgs> Energy and RMS force=    -168.9746333        0.1371722859E-03 after     20 steps, step:  0.48193E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.1279793070E-03 after     21 steps, step:  0.41413E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.1571873365E-03 after     22 steps, step:  0.30668E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.1743208646E-03 after     23 steps, step:  0.38208E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.6125234863E-04 after     24 steps, step:  0.10208E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.5468896911E-04 after     25 steps, step:  0.41675E-05
 bfgsts> RMS grad=      0.0000547 subspace grad=      0.0000547 unscaled EF step length=      0.0000246

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.9746333734
 potential> RMS force:                                            .5468897645E-04   |gradient|=.5839184811E-03
 Smallest eigenvalue=    -3.500444796     overlap with previous vector=    0.9999997321    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.261072E-06   -0.350044E+01  0.745826E-07 0.948026E-01    0.159330E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9746334        0.5468897099E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.9746334        0.5869187685E-04 after      1 steps, step:  0.75360E-05
 energy increase:    -168.974633375416     to     -168.974633373376     decreasing step to  0.17593680E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.4907262147E-04 after      2 steps, step:  0.17594E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.4185898364E-04 after      3 steps, step:  0.12416E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.7377052630E-04 after      4 steps, step:  0.12829E-04
 mylbfgs> Energy and RMS force=    -168.9746334        0.3988705289E-04 after      5 steps, step:  0.95807E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.2812115096E-04 after      6 steps, step:  0.18236E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.2271490797E-04 after      7 steps, step:  0.46724E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.6014659998E-04 after      8 steps, step:  0.72999E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.1805964994E-04 after      9 steps, step:  0.17448E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.1196905346E-04 after     10 steps, step:  0.20006E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.1001928017E-04 after     11 steps, step:  0.26445E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.4116091793E-04 after     12 steps, step:  0.26302E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.8432554798E-05 after     13 steps, step:  0.64968E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.5184394380E-05 after     14 steps, step:  0.35984E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.6483582122E-05 after     15 steps, step:  0.96795E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.8363682068E-05 after     16 steps, step:  0.94510E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.9849428498E-05 after     17 steps, step:  0.14310E-05
 mylbfgs> Energy and RMS force=    -168.9746334        0.3090650947E-05 after     18 steps, step:  0.30877E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.2566203507E-05 after     19 steps, step:  0.12887E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.2633852660E-05 after     20 steps, step:  0.31744E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.6196974280E-05 after     21 steps, step:  0.53372E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.1606362427E-05 after     22 steps, step:  0.12663E-06
 mylbfgs> Energy and RMS force=    -168.9746334        0.1052593305E-05 after     23 steps, step:  0.88625E-07
 mylbfgs> Energy and RMS force=    -168.9746334        0.9568851449E-06 after     24 steps, step:  0.19744E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0028499691
 mylbfgs> Final energy is   -168.97463338130922    
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000001
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6899434513
 potential> RMS force:                                            .6978781129E-02   |gradient|=.7451299222E-01
 Smallest eigenvalue=    -6.222491601    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.671354E-01   -0.622249E+01  0.107879E-01 0.550000E-01    0.143205E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6895849        0.2756372184E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6895871        0.2532888730E-02 after      1 steps, step:  0.86612E-04
 mylbfgs> Energy and RMS force=    -168.6895944        0.3264276835E-02 after      2 steps, step:  0.45203E-03
 mylbfgs> Energy and RMS force=    -168.6896001        0.3836485000E-02 after      3 steps, step:  0.56122E-03
 bfgsts> RMS grad=      0.0038367 subspace grad=      0.0038365 unscaled EF step length=      0.0107879

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6896001423
 potential> RMS force:                                            .3836693002E-02   |gradient|=.4096467141E-01
 Smallest eigenvalue=    -6.353559669     overlap with previous vector=   -0.9998352218    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.381052E-03   -0.635356E+01  0.599746E-04 0.659450E-01    0.756773E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6896001        0.3836534002E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6896029        0.4231372323E-02 after      1 steps, step:  0.54668E-03
 mylbfgs> Energy and RMS force=    -168.6896053        0.2107983467E-02 after      2 steps, step:  0.91540E-04
 mylbfgs> Energy and RMS force=    -168.6896070        0.1686840273E-02 after      3 steps, step:  0.18333E-03
 bfgsts> RMS grad=      0.0016868 subspace grad=      0.0016868 unscaled EF step length=      0.0000600

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6896070421
 potential> RMS force:                                            .1686840278E-02   |gradient|=.1801052564E-01
 Smallest eigenvalue=    -6.342924022     overlap with previous vector=   -0.9999984933    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.206895E-05   -0.634292E+01 -0.326183E-06 0.790681E-01    0.412722E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6896070        0.1686840267E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6896084        0.1827999608E-02 after      1 steps, step:  0.18445E-03
 mylbfgs> Energy and RMS force=    -168.6896096        0.5657586358E-02 after      2 steps, step:  0.67889E-03
 mylbfgs> Energy and RMS force=    -168.6896127        0.1947562342E-02 after      3 steps, step:  0.12326E-03
 mylbfgs> Energy and RMS force=    -168.6896141        0.1643168071E-02 after      4 steps, step:  0.16111E-03
 mylbfgs> Energy and RMS force=    -168.6896158        0.2029672660E-02 after      5 steps, step:  0.33403E-03
 mylbfgs> Energy and RMS force=    -168.6896185        0.3349176566E-02 after      6 steps, step:  0.60655E-03
 mylbfgs> Energy and RMS force=    -168.6896204        0.3501367706E-02 after      7 steps, step:  0.88726E-03
 mylbfgs> Energy and RMS force=    -168.6896221        0.1501972434E-02 after      8 steps, step:  0.10612E-03
 mylbfgs> Energy and RMS force=    -168.6896231        0.1411770613E-02 after      9 steps, step:  0.10441E-03
 mylbfgs> Energy and RMS force=    -168.6896242        0.1343294675E-02 after     10 steps, step:  0.25975E-03
 mylbfgs> Energy and RMS force=    -168.6896244        0.4487433966E-02 after     11 steps, step:  0.51284E-03
 mylbfgs> Energy and RMS force=    -168.6896261        0.1033335804E-02 after     12 steps, step:  0.16222E-03
 mylbfgs> Energy and RMS force=    -168.6896263        0.7456724145E-03 after     13 steps, step:  0.38027E-04
 mylbfgs> Energy and RMS force=    -168.6896267        0.7892374484E-03 after     14 steps, step:  0.16372E-03
 energy increase:    -168.689626665435     to     -168.689626610899     decreasing step to  0.25245456E-04
 mylbfgs> Energy and RMS force=    -168.6896267        0.6666383383E-03 after     15 steps, step:  0.25245E-04
 mylbfgs> Energy and RMS force=    -168.6896271        0.6216403753E-03 after     16 steps, step:  0.21082E-03
 mylbfgs> Energy and RMS force=    -168.6896272        0.7378782915E-03 after     17 steps, step:  0.11995E-03
 mylbfgs> Energy and RMS force=    -168.6896273        0.9090216030E-03 after     18 steps, step:  0.14044E-03
 mylbfgs> Energy and RMS force=    -168.6896274        0.3780521886E-03 after     19 steps, step:  0.40894E-04
 mylbfgs> Energy and RMS force=    -168.6896275        0.3058481888E-03 after     20 steps, step:  0.27374E-04
 mylbfgs> Energy and RMS force=    -168.6896275        0.3346380118E-03 after     21 steps, step:  0.36908E-04
 energy increase:    -168.689627528493     to     -168.689627525385     decreasing step to  0.99415511E-05
 mylbfgs> Energy and RMS force=    -168.6896275        0.3118700051E-03 after     22 steps, step:  0.99416E-05
 mylbfgs> Energy and RMS force=    -168.6896276        0.3874957853E-03 after     23 steps, step:  0.92178E-04
 mylbfgs> Energy and RMS force=    -168.6896277        0.6478777087E-03 after     24 steps, step:  0.10211E-03
 mylbfgs> Energy and RMS force=    -168.6896278        0.3512189789E-03 after     25 steps, step:  0.97016E-04
 bfgsts> RMS grad=      0.0003513 subspace grad=      0.0003512 unscaled EF step length=      0.0000003

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6896277920
 potential> RMS force:                                            .3513026812E-03   |gradient|=.3750886218E-02
 Smallest eigenvalue=    -6.317438181     overlap with previous vector=    0.9999768495    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.787313E-04   -0.631744E+01 -0.124625E-04 0.783557E-01    0.160863E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6896278        0.3512253185E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6896278        0.2821650399E-03 after      1 steps, step:  0.21208E-04
 mylbfgs> Energy and RMS force=    -168.6896279        0.3673247981E-03 after      2 steps, step:  0.88487E-04
 energy increase:    -168.689627914520     to     -168.689627886744     decreasing step to  0.16563452E-04
 mylbfgs> Energy and RMS force=    -168.6896279        0.2755912250E-03 after      3 steps, step:  0.16563E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.2213249644E-03 after      4 steps, step:  0.98248E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.2597130575E-03 after      5 steps, step:  0.55403E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.2567181679E-03 after      6 steps, step:  0.72796E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.8385536307E-04 after      7 steps, step:  0.27476E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.8037363729E-04 after      8 steps, step:  0.12067E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.1115720875E-03 after      9 steps, step:  0.16056E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.1691208257E-03 after     10 steps, step:  0.20878E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.5737574493E-04 after     11 steps, step:  0.76455E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.4213260335E-04 after     12 steps, step:  0.79859E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.4486443829E-04 after     13 steps, step:  0.99062E-05
 energy increase:    -168.689628045252     to     -168.689628044945     decreasing step to  0.93067933E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.3352817531E-04 after     14 steps, step:  0.93068E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.2932021413E-04 after     15 steps, step:  0.54448E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.3110578236E-04 after     16 steps, step:  0.51795E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.6169325917E-04 after     17 steps, step:  0.13362E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.2664099280E-04 after     18 steps, step:  0.31566E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1903222056E-04 after     19 steps, step:  0.22159E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1948990054E-04 after     20 steps, step:  0.38615E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.3471279524E-04 after     21 steps, step:  0.41433E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1449020773E-04 after     22 steps, step:  0.69055E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1208778613E-04 after     23 steps, step:  0.13945E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1739230431E-04 after     24 steps, step:  0.25426E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.2412960825E-04 after     25 steps, step:  0.50638E-05
 bfgsts> RMS grad=      0.0000241 subspace grad=      0.0000241 unscaled EF step length=      0.0000125

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6896280486
 potential> RMS force:                                            .2412969833E-04   |gradient|=.2576346773E-03
 Smallest eigenvalue=    -6.315650689     overlap with previous vector=   -0.9999998039    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.726136E-06   -0.631565E+01 -0.114974E-06 0.939485E-01    0.142559E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6896280        0.2412960249E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6896280        0.6437646591E-04 after      1 steps, step:  0.11577E-04
 mylbfgs> Energy and RMS force=    -168.6896280        0.1333995799E-04 after      2 steps, step:  0.20268E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.9460005666E-05 after      3 steps, step:  0.64899E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1075690735E-04 after      4 steps, step:  0.16284E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.3114561373E-04 after      5 steps, step:  0.29455E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1229390894E-04 after      6 steps, step:  0.77299E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.8195644467E-05 after      7 steps, step:  0.12168E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.9311692806E-05 after      8 steps, step:  0.18107E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.8911668881E-05 after      9 steps, step:  0.24814E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.3022357745E-04 after     10 steps, step:  0.33489E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.5879291341E-05 after     11 steps, step:  0.11584E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.4537487638E-05 after     12 steps, step:  0.21682E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.6082501918E-05 after     13 steps, step:  0.12704E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.1520442461E-04 after     14 steps, step:  0.13380E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.5144486657E-05 after     15 steps, step:  0.19077E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.3105006764E-05 after     16 steps, step:  0.36238E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.3206336343E-05 after     17 steps, step:  0.67549E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.2612270710E-05 after     18 steps, step:  0.64549E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1032596816E-04 after     19 steps, step:  0.11182E-05
 mylbfgs> Energy and RMS force=    -168.6896280        0.2346426400E-05 after     20 steps, step:  0.20313E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1606917037E-05 after     21 steps, step:  0.16145E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.2317012900E-05 after     22 steps, step:  0.46944E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.6023868149E-05 after     23 steps, step:  0.53517E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1827578285E-05 after     24 steps, step:  0.95391E-07
 mylbfgs> Energy and RMS force=    -168.6896280        0.1118537738E-05 after     25 steps, step:  0.10200E-06
 bfgsts> RMS grad=      0.0000011 subspace grad=      0.0000011 unscaled EF step length=      0.0000001

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.6896280494
 potential> RMS force:                                            .1118537738E-05   |gradient|=.1194271496E-04
 Smallest eigenvalue=    -6.315847480     overlap with previous vector=    0.9999999994    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.280333E-10   -0.631585E+01 -0.443856E-11 0.112644E+00    0.210892E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6896280        0.1118537738E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.6896280        0.1282999889E-05 after      1 steps, step:  0.21344E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1334764955E-05 after      2 steps, step:  0.23560E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.5860754630E-05 after      3 steps, step:  0.58930E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.1009781386E-05 after      4 steps, step:  0.10441E-06
 mylbfgs> Energy and RMS force=    -168.6896280        0.7342938789E-06 after      5 steps, step:  0.55764E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014835260
 mylbfgs> Final energy is   -168.68962804942134    
 bfgsts> RMS grad=      0.0000007 subspace grad=      0.0000007 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          6
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2178223018
 potential> RMS force:                                            .7923526350E-02   |gradient|=.8460011087E-01
 Smallest eigenvalue=    -3.098763704    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.777638E-01   -0.309876E+01  0.250793E-01 0.550000E-01    0.650838E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2168546        0.3099857891E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2168557        0.2791471248E-02 after      1 steps, step:  0.10954E-03
 mylbfgs> Energy and RMS force=    -169.2168564        0.1335735898E-02 after      2 steps, step:  0.35847E-04
 mylbfgs> Energy and RMS force=    -169.2168569        0.1381589318E-02 after      3 steps, step:  0.48046E-04
 bfgsts> RMS grad=      0.0013833 subspace grad=      0.0013816 unscaled EF step length=      0.0250793

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2168569278
 potential> RMS force:                                            .1383335425E-02   |gradient|=.1476998058E-01
 Smallest eigenvalue=    -3.170006000     overlap with previous vector=    0.9987007085    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.341469E-03   -0.317001E+01 -0.107719E-03 0.659450E-01    0.273845E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2168569        0.1382947889E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2168581        0.2394339273E-02 after      1 steps, step:  0.15171E-03
 mylbfgs> Energy and RMS force=    -169.2168602        0.3371092293E-02 after      2 steps, step:  0.30076E-03
 mylbfgs> Energy and RMS force=    -169.2168638        0.3860752819E-02 after      3 steps, step:  0.62066E-03
 bfgsts> RMS grad=      0.0038608 subspace grad=      0.0038608 unscaled EF step length=      0.0001077

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2168638210
 potential> RMS force:                                            .3860752847E-02   |gradient|=.4122156026E-01
 Smallest eigenvalue=    -3.159650661     overlap with previous vector=    0.9999984944    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.922533E-06   -0.315965E+01 -0.291973E-06 0.790681E-01    0.708159E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2168638        0.3860752846E-02 after      0 steps
 energy increase:    -169.216863821038     to     -169.216852873019     decreasing step to  0.11801986E-03
 mylbfgs> Energy and RMS force=    -169.2168646        0.3317585277E-02 after      1 steps, step:  0.11802E-03
 mylbfgs> Energy and RMS force=    -169.2168671        0.1343927178E-02 after      2 steps, step:  0.58433E-03
 mylbfgs> Energy and RMS force=    -169.2168676        0.1352030718E-02 after      3 steps, step:  0.19772E-03
 mylbfgs> Energy and RMS force=    -169.2168680        0.1002839477E-02 after      4 steps, step:  0.87467E-04
 mylbfgs> Energy and RMS force=    -169.2168681        0.6331640489E-03 after      5 steps, step:  0.31125E-04
 mylbfgs> Energy and RMS force=    -169.2168683        0.5066203595E-03 after      6 steps, step:  0.66483E-04
 mylbfgs> Energy and RMS force=    -169.2168684        0.6200256705E-03 after      7 steps, step:  0.52709E-04
 mylbfgs> Energy and RMS force=    -169.2168685        0.4857992581E-03 after      8 steps, step:  0.68801E-04
 mylbfgs> Energy and RMS force=    -169.2168687        0.5176932864E-03 after      9 steps, step:  0.12583E-03
 energy increase:    -169.216868700560     to     -169.216868316613     decreasing step to  0.26222670E-04
 mylbfgs> Energy and RMS force=    -169.2168687        0.4055811985E-03 after     10 steps, step:  0.26223E-04
 mylbfgs> Energy and RMS force=    -169.2168689        0.4155747899E-03 after     11 steps, step:  0.13522E-03
 mylbfgs> Energy and RMS force=    -169.2168690        0.3401738124E-03 after     12 steps, step:  0.11260E-03
 mylbfgs> Energy and RMS force=    -169.2168690        0.1079426592E-02 after     13 steps, step:  0.14122E-03
 mylbfgs> Energy and RMS force=    -169.2168691        0.2984506747E-03 after     14 steps, step:  0.29514E-04
 mylbfgs> Energy and RMS force=    -169.2168692        0.2446648849E-03 after     15 steps, step:  0.20548E-04
 mylbfgs> Energy and RMS force=    -169.2168692        0.2970527914E-03 after     16 steps, step:  0.45749E-04
 energy increase:    -169.216869209449     to     -169.216869185643     decreasing step to  0.78441771E-05
 mylbfgs> Energy and RMS force=    -169.2168692        0.2651494808E-03 after     17 steps, step:  0.78442E-05
 mylbfgs> Energy and RMS force=    -169.2168693        0.2567568086E-03 after     18 steps, step:  0.59657E-04
 mylbfgs> Energy and RMS force=    -169.2168693        0.3000918315E-03 after     19 steps, step:  0.62758E-04
 energy increase:    -169.216869297520     to     -169.216869290272     decreasing step to  0.81522794E-05
 mylbfgs> Energy and RMS force=    -169.2168693        0.2248779504E-03 after     20 steps, step:  0.81523E-05
 mylbfgs> Energy and RMS force=    -169.2168693        0.1685054595E-03 after     21 steps, step:  0.47593E-04
 mylbfgs> Energy and RMS force=    -169.2168693        0.1682973272E-03 after     22 steps, step:  0.25587E-04
 mylbfgs> Energy and RMS force=    -169.2168693        0.1217576645E-03 after     23 steps, step:  0.25338E-04
 mylbfgs> Energy and RMS force=    -169.2168694        0.8137838283E-04 after     24 steps, step:  0.81355E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.7115895557E-04 after     25 steps, step:  0.64735E-05
 bfgsts> RMS grad=      0.0000712 subspace grad=      0.0000712 unscaled EF step length=      0.0000003

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2168693541
 potential> RMS force:                                            .7116007682E-04   |gradient|=.7597817086E-03
 Smallest eigenvalue=    -3.145009963     overlap with previous vector=    0.9999982962    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.379226E-05   -0.314501E+01  0.120580E-05 0.783557E-01    0.269721E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2168694        0.7115919077E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2168694        0.5840482195E-04 after      1 steps, step:  0.79066E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.3971783497E-04 after      2 steps, step:  0.82887E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.5597456298E-04 after      3 steps, step:  0.14563E-04
 mylbfgs> Energy and RMS force=    -169.2168694        0.7351309972E-04 after      4 steps, step:  0.12200E-04
 mylbfgs> Energy and RMS force=    -169.2168694        0.3258606978E-04 after      5 steps, step:  0.24659E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1911834877E-04 after      6 steps, step:  0.20727E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.2312974061E-04 after      7 steps, step:  0.26848E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.2188172978E-04 after      8 steps, step:  0.33429E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1510974624E-04 after      9 steps, step:  0.16972E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1466530297E-04 after     10 steps, step:  0.31072E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1292250346E-04 after     11 steps, step:  0.88860E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.9589441109E-05 after     12 steps, step:  0.38662E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.1092626680E-04 after     13 steps, step:  0.17217E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1815492679E-04 after     14 steps, step:  0.17949E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1420370665E-04 after     15 steps, step:  0.15627E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1156872595E-04 after     16 steps, step:  0.37877E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1920742259E-04 after     17 steps, step:  0.19005E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.5026536553E-05 after     18 steps, step:  0.89449E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4141736736E-05 after     19 steps, step:  0.22225E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4848308416E-05 after     20 steps, step:  0.45891E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.8222214735E-05 after     21 steps, step:  0.74185E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4046776402E-05 after     22 steps, step:  0.57818E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4191303064E-05 after     23 steps, step:  0.51245E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.6312903868E-05 after     24 steps, step:  0.11243E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.1051011390E-04 after     25 steps, step:  0.17253E-05
 bfgsts> RMS grad=      0.0000105 subspace grad=      0.0000105 unscaled EF step length=      0.0000012

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.2168693617
 potential> RMS force:                                            .1051011392E-04   |gradient|=.1122173087E-03
 Smallest eigenvalue=    -3.145378989     overlap with previous vector=    0.9999999960    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.722290E-08   -0.314538E+01  0.229635E-08 0.939485E-01    0.318479E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2168694        0.1051011390E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -169.2168694        0.5438586640E-05 after      1 steps, step:  0.59917E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4190835012E-05 after      2 steps, step:  0.88660E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.4893914274E-05 after      3 steps, step:  0.82183E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.5812237884E-05 after      4 steps, step:  0.10713E-05
 mylbfgs> Energy and RMS force=    -169.2168694        0.2185374183E-05 after      5 steps, step:  0.14224E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.1739276377E-05 after      6 steps, step:  0.12293E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.1890627449E-05 after      7 steps, step:  0.20088E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.3534069972E-05 after      8 steps, step:  0.35076E-06
 mylbfgs> Energy and RMS force=    -169.2168694        0.1197735764E-05 after      9 steps, step:  0.70029E-07
 mylbfgs> Energy and RMS force=    -169.2168694        0.9927259926E-06 after     10 steps, step:  0.92059E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014973897
 mylbfgs> Final energy is   -169.21686936176886    
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7223528712
 potential> RMS force:                                            .5509624585E-03   |gradient|=.5882669283E-02
 Smallest eigenvalue=    -4.477363021    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.230363E-02   -0.447736E+01 -0.514506E-03 0.550000E-01    0.624406E-03
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7223523        0.5060615854E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7223523        0.4850176225E-03 after      1 steps, step:  0.29195E-05
 mylbfgs> Energy and RMS force=    -168.7223525        0.1195140624E-02 after      2 steps, step:  0.10982E-03
 mylbfgs> Energy and RMS force=    -168.7223526        0.1041650489E-02 after      3 steps, step:  0.57856E-04
 bfgsts> RMS grad=      0.0010417 subspace grad=      0.0010417 unscaled EF step length=      0.0005145

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7223525991
 potential> RMS force:                                            .1041650628E-02   |gradient|=.1112178527E-01
 Smallest eigenvalue=    -4.463742104     overlap with previous vector=    0.9999996463    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.578212E-05   -0.446374E+01 -0.129535E-05 0.659450E-01    0.157192E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7223526        0.1041650489E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7223527        0.5243284634E-03 after      1 steps, step:  0.17936E-04
 mylbfgs> Energy and RMS force=    -168.7223528        0.3539166330E-03 after      2 steps, step:  0.28802E-04
 mylbfgs> Energy and RMS force=    -168.7223530        0.6267379958E-03 after      3 steps, step:  0.10024E-03
 mylbfgs> Energy and RMS force=    -168.7223532        0.6251959584E-03 after      4 steps, step:  0.12983E-03
 mylbfgs> Energy and RMS force=    -168.7223534        0.1438263744E-02 after      5 steps, step:  0.29437E-03
 mylbfgs> Energy and RMS force=    -168.7223535        0.7296984402E-03 after      6 steps, step:  0.15131E-03
 mylbfgs> Energy and RMS force=    -168.7223536        0.3273212628E-03 after      7 steps, step:  0.62566E-04
 mylbfgs> Energy and RMS force=    -168.7223536        0.2739066220E-03 after      8 steps, step:  0.24217E-04
 mylbfgs> Energy and RMS force=    -168.7223537        0.3749237867E-03 after      9 steps, step:  0.61507E-04
 mylbfgs> Energy and RMS force=    -168.7223538        0.4596848797E-03 after     10 steps, step:  0.98933E-04
 mylbfgs> Energy and RMS force=    -168.7223538        0.2826684891E-03 after     11 steps, step:  0.73217E-04
 mylbfgs> Energy and RMS force=    -168.7223539        0.3552061546E-03 after     12 steps, step:  0.10532E-03
 mylbfgs> Energy and RMS force=    -168.7223539        0.4502824094E-03 after     13 steps, step:  0.77987E-04
 mylbfgs> Energy and RMS force=    -168.7223540        0.2779177453E-03 after     14 steps, step:  0.20521E-04
 mylbfgs> Energy and RMS force=    -168.7223540        0.2397399843E-03 after     15 steps, step:  0.44008E-04
 mylbfgs> Energy and RMS force=    -168.7223540        0.3593735781E-03 after     16 steps, step:  0.30641E-04
 mylbfgs> Energy and RMS force=    -168.7223540        0.2877128704E-03 after     17 steps, step:  0.26757E-04
 mylbfgs> Energy and RMS force=    -168.7223541        0.4339297811E-03 after     18 steps, step:  0.90594E-04
 mylbfgs> Energy and RMS force=    -168.7223541        0.6395744663E-03 after     19 steps, step:  0.64338E-04
 mylbfgs> Energy and RMS force=    -168.7223541        0.2507837989E-03 after     20 steps, step:  0.24213E-04
 mylbfgs> Energy and RMS force=    -168.7223542        0.1938280229E-03 after     21 steps, step:  0.10668E-04
 mylbfgs> Energy and RMS force=    -168.7223542        0.2402889673E-03 after     22 steps, step:  0.36986E-04
 mylbfgs> Energy and RMS force=    -168.7223542        0.3326624815E-03 after     23 steps, step:  0.50713E-04
 mylbfgs> Energy and RMS force=    -168.7223542        0.2517896783E-03 after     24 steps, step:  0.59559E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.1425376921E-03 after     25 steps, step:  0.10932E-04
 bfgsts> RMS grad=      0.0001425 subspace grad=      0.0001425 unscaled EF step length=      0.0000013

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7223542573
 potential> RMS force:                                            .1425380790E-03   |gradient|=.1521890224E-02
 Smallest eigenvalue=    -4.460737636     overlap with previous vector=    0.9999991758    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.385952E-05   -0.446074E+01  0.865220E-06 0.653509E-01    0.104748E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7223543        0.1425376209E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7223543        0.1316116494E-03 after      1 steps, step:  0.34192E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.2672164498E-03 after      2 steps, step:  0.44194E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.1107336605E-03 after      3 steps, step:  0.24414E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.7775502354E-04 after      4 steps, step:  0.13734E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.8597698782E-04 after      5 steps, step:  0.13344E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.3205826875E-03 after      6 steps, step:  0.33277E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.9788758852E-04 after      7 steps, step:  0.43071E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.6401771753E-04 after      8 steps, step:  0.52811E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.8682671177E-04 after      9 steps, step:  0.11792E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.1005104803E-03 after     10 steps, step:  0.16586E-04
 energy increase:    -168.722354313519     to     -168.722354310995     decreasing step to  0.43879597E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.9519568123E-04 after     11 steps, step:  0.43880E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.6165067875E-04 after     12 steps, step:  0.33456E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.1496193589E-03 after     13 steps, step:  0.16877E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.4629694517E-04 after     14 steps, step:  0.44233E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3343645330E-04 after     15 steps, step:  0.33234E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3282009668E-04 after     16 steps, step:  0.32550E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.9914261995E-04 after     17 steps, step:  0.11786E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.3289850227E-04 after     18 steps, step:  0.34231E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3071082563E-04 after     19 steps, step:  0.16517E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.4079738734E-04 after     20 steps, step:  0.98300E-05
 energy increase:    -168.722354327706     to     -168.722354326504     decreasing step to  0.19044539E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3465056078E-04 after     21 steps, step:  0.19045E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3574272927E-04 after     22 steps, step:  0.12198E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.5745480965E-04 after     23 steps, step:  0.11950E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.5129222596E-04 after     24 steps, step:  0.10888E-04
 mylbfgs> Energy and RMS force=    -168.7223543        0.2285529257E-04 after     25 steps, step:  0.42236E-05
 bfgsts> RMS grad=      0.0000229 subspace grad=      0.0000229 unscaled EF step length=      0.0000009

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7223543299
 potential> RMS force:                                            .2285529730E-04   |gradient|=.2440277978E-03
 Smallest eigenvalue=    -4.460006547     overlap with previous vector=    0.9999999580    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.157860E-06   -0.446001E+01  0.353946E-07 0.783557E-01    0.439580E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7223543        0.2285529252E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7223543        0.1912773248E-04 after      1 steps, step:  0.18175E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.2275667856E-04 after      2 steps, step:  0.26695E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.6723852873E-04 after      3 steps, step:  0.63153E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.1776929027E-04 after      4 steps, step:  0.12758E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.1231902676E-04 after      5 steps, step:  0.20655E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.1281779428E-04 after      6 steps, step:  0.41902E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3480409754E-04 after      7 steps, step:  0.35710E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.9310591554E-05 after      8 steps, step:  0.42925E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.6096706395E-05 after      9 steps, step:  0.54554E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.8826287674E-05 after     10 steps, step:  0.11146E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.1323969609E-04 after     11 steps, step:  0.13750E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.9910322335E-05 after     12 steps, step:  0.20122E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.6226833608E-05 after     13 steps, step:  0.85874E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.6685566934E-05 after     14 steps, step:  0.11644E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.1079945839E-04 after     15 steps, step:  0.83082E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.5537103886E-05 after     16 steps, step:  0.25472E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.3785223915E-05 after     17 steps, step:  0.42625E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.4254104350E-05 after     18 steps, step:  0.49469E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1301458897E-04 after     19 steps, step:  0.16190E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.3761283454E-05 after     20 steps, step:  0.45113E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.3376806317E-05 after     21 steps, step:  0.23718E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.3672580233E-05 after     22 steps, step:  0.78210E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1573065367E-04 after     23 steps, step:  0.13467E-05
 mylbfgs> Energy and RMS force=    -168.7223543        0.2761724438E-05 after     24 steps, step:  0.42485E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2153429157E-05 after     25 steps, step:  0.13294E-06
 bfgsts> RMS grad=      0.0000022 subspace grad=      0.0000022 unscaled EF step length=      0.0000000

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7223543313
 potential> RMS force:                                            .2153429159E-05   |gradient|=.2299233164E-04
 Smallest eigenvalue=    -4.460007859     overlap with previous vector=    0.9999999997    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.887897E-09   -0.446001E+01  0.199080E-09 0.939485E-01    0.212452E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7223543        0.2153429158E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7223543        0.2191640277E-05 after      1 steps, step:  0.65897E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2290775833E-05 after      2 steps, step:  0.55162E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.8076190422E-05 after      3 steps, step:  0.98924E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1965861144E-05 after      4 steps, step:  0.14971E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1502265340E-05 after      5 steps, step:  0.92163E-07
 mylbfgs> Energy and RMS force=    -168.7223543        0.1809932192E-05 after      6 steps, step:  0.32490E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2913338256E-05 after      7 steps, step:  0.36049E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2278400165E-05 after      8 steps, step:  0.53509E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1924012419E-05 after      9 steps, step:  0.31378E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2076389386E-05 after     10 steps, step:  0.79330E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.6119139972E-05 after     11 steps, step:  0.94138E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.2322294554E-05 after     12 steps, step:  0.12549E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1356271646E-05 after     13 steps, step:  0.10597E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1482013801E-05 after     14 steps, step:  0.13766E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1570261836E-05 after     15 steps, step:  0.27414E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.5532410205E-05 after     16 steps, step:  0.35076E-06
 mylbfgs> Energy and RMS force=    -168.7223543        0.1211083509E-05 after     17 steps, step:  0.88157E-07
 mylbfgs> Energy and RMS force=    -168.7223543        0.6479391665E-06 after     18 steps, step:  0.23717E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014665215
 mylbfgs> Final energy is   -168.72235433129578    
 bfgsts> RMS grad=      0.0000006 subspace grad=      0.0000006 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.8743632854
 potential> RMS force:                                            .2491345902E-02   |gradient|=.2660029515E-01
 Smallest eigenvalue=    -5.202509126    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.260351E-01   -0.520251E+01  0.500420E-02 0.550000E-01    0.743896E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8742978        0.5048509240E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.8742978        0.4437237186E-03 after      1 steps, step:  0.29056E-05
 mylbfgs> Energy and RMS force=    -168.8742980        0.6455686470E-03 after      2 steps, step:  0.32265E-04
 mylbfgs> Energy and RMS force=    -168.8742981        0.1065080864E-02 after      3 steps, step:  0.52703E-04
 bfgsts> RMS grad=      0.0010652 subspace grad=      0.0010651 unscaled EF step length=      0.0050042

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.8742980933
 potential> RMS force:                                            .1065247390E-02   |gradient|=.1137372974E-01
 Smallest eigenvalue=    -5.122556472     overlap with previous vector=    0.9999236662    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.249830E-03   -0.512256E+01  0.487706E-04 0.659450E-01    0.806040E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8742981        0.1064983944E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.8742985        0.1672636115E-02 after      1 steps, step:  0.16542E-03
 mylbfgs> Energy and RMS force=    -168.8742991        0.1867394034E-02 after      2 steps, step:  0.28182E-03
 energy increase:    -168.874299073290     to     -168.874299027605     decreasing step to  0.67281799E-04
 mylbfgs> Energy and RMS force=    -168.8742993        0.1725513139E-02 after      3 steps, step:  0.67282E-04
 mylbfgs> Energy and RMS force=    -168.8743003        0.9713163156E-03 after      4 steps, step:  0.61747E-03
 mylbfgs> Energy and RMS force=    -168.8743003        0.2323204602E-02 after      5 steps, step:  0.24171E-03
 mylbfgs> Energy and RMS force=    -168.8743007        0.7840016332E-03 after      6 steps, step:  0.53761E-04
 mylbfgs> Energy and RMS force=    -168.8743008        0.5261180923E-03 after      7 steps, step:  0.25981E-04
 mylbfgs> Energy and RMS force=    -168.8743010        0.7626554469E-03 after      8 steps, step:  0.86152E-04
 mylbfgs> Energy and RMS force=    -168.8743012        0.8941459832E-03 after      9 steps, step:  0.13143E-03
 energy increase:    -168.874301238266     to     -168.874300868332     decreasing step to  0.38293084E-04
 mylbfgs> Energy and RMS force=    -168.8743013        0.9544482040E-03 after     10 steps, step:  0.38293E-04
 mylbfgs> Energy and RMS force=    -168.8743017        0.9061406049E-03 after     11 steps, step:  0.28806E-03
 mylbfgs> Energy and RMS force=    -168.8743018        0.1558470632E-02 after     12 steps, step:  0.24379E-03
 mylbfgs> Energy and RMS force=    -168.8743021        0.4889693099E-03 after     13 steps, step:  0.45036E-04
 mylbfgs> Energy and RMS force=    -168.8743021        0.3182528556E-03 after     14 steps, step:  0.31769E-04
 mylbfgs> Energy and RMS force=    -168.8743022        0.3389471373E-03 after     15 steps, step:  0.47534E-04
 mylbfgs> Energy and RMS force=    -168.8743023        0.7661022565E-03 after     16 steps, step:  0.77645E-04
 mylbfgs> Energy and RMS force=    -168.8743023        0.2633912876E-03 after     17 steps, step:  0.44246E-04
 mylbfgs> Energy and RMS force=    -168.8743023        0.1997494641E-03 after     18 steps, step:  0.20360E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.2213210021E-03 after     19 steps, step:  0.27184E-04
 energy increase:    -168.874302361554     to     -168.874302354282     decreasing step to  0.39936741E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1907207423E-03 after     20 steps, step:  0.39937E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1555194119E-03 after     21 steps, step:  0.28530E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.1470731543E-03 after     22 steps, step:  0.19644E-04
 energy increase:    -168.874302396295     to     -168.874302376565     decreasing step to  0.29683028E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1001784563E-03 after     23 steps, step:  0.29683E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.8614733512E-04 after     24 steps, step:  0.13532E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.1005602012E-03 after     25 steps, step:  0.91876E-05
 bfgsts> RMS grad=      0.0001006 subspace grad=      0.0001006 unscaled EF step length=      0.0000488

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.8743024069
 potential> RMS force:                                            .1006020568E-03   |gradient|=.1074136032E-02
 Smallest eigenvalue=    -5.089619760     overlap with previous vector=    0.9999891617    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.321133E-04   -0.508962E+01  0.630956E-05 0.790681E-01    0.107496E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8743024        0.1005571183E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.8743024        0.6579216882E-04 after      1 steps, step:  0.75178E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4623380714E-04 after      2 steps, step:  0.31330E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4817425808E-04 after      3 steps, step:  0.67702E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1520651301E-03 after      4 steps, step:  0.13481E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.6070357618E-04 after      5 steps, step:  0.25823E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4738610812E-04 after      6 steps, step:  0.56724E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.6584203694E-04 after      7 steps, step:  0.12065E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.7858377480E-04 after      8 steps, step:  0.19828E-04
 energy increase:    -168.874302420056     to     -168.874302417738     decreasing step to  0.40471996E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.7048462005E-04 after      9 steps, step:  0.40472E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4724425245E-04 after     10 steps, step:  0.25908E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.7330313247E-04 after     11 steps, step:  0.15467E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.6725631885E-04 after     12 steps, step:  0.20796E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.4404995222E-04 after     13 steps, step:  0.34519E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4913510581E-04 after     14 steps, step:  0.82456E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.9763624206E-04 after     15 steps, step:  0.12090E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.3665228668E-04 after     16 steps, step:  0.43632E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.2772382884E-04 after     17 steps, step:  0.52219E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.3069315198E-04 after     18 steps, step:  0.58865E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.8298845644E-04 after     19 steps, step:  0.10204E-04
 mylbfgs> Energy and RMS force=    -168.8743024        0.2392239349E-04 after     20 steps, step:  0.12520E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1508691248E-04 after     21 steps, step:  0.85134E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.1689085953E-04 after     22 steps, step:  0.19134E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1974325830E-04 after     23 steps, step:  0.27889E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.3617366376E-04 after     24 steps, step:  0.45143E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1102599282E-04 after     25 steps, step:  0.92551E-06
 bfgsts> RMS grad=      0.0000110 subspace grad=      0.0000110 unscaled EF step length=      0.0000063

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.8743024327
 potential> RMS force:                                            .1102600394E-04   |gradient|=.1177255069E-03
 Smallest eigenvalue=    -5.087346418     overlap with previous vector=    0.9999999415    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.173320E-06   -0.508735E+01  0.340689E-07 0.948026E-01    0.630402E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8743024        0.1102599199E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.8743024        0.9573059516E-05 after      1 steps, step:  0.37861E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.9348308401E-05 after      2 steps, step:  0.16584E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.1895215321E-04 after      3 steps, step:  0.21829E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.5921072787E-05 after      4 steps, step:  0.11665E-05
 mylbfgs> Energy and RMS force=    -168.8743024        0.4598397988E-05 after      5 steps, step:  0.32291E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.6702647409E-05 after      6 steps, step:  0.93064E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.6314919830E-05 after      7 steps, step:  0.87528E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.3311202580E-05 after      8 steps, step:  0.15765E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.2308141308E-05 after      9 steps, step:  0.44096E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.2399132282E-05 after     10 steps, step:  0.31070E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.5193846964E-05 after     11 steps, step:  0.82516E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.1765977269E-05 after     12 steps, step:  0.12290E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.1459716216E-05 after     13 steps, step:  0.10487E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.1999013915E-05 after     14 steps, step:  0.23352E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.3156204332E-05 after     15 steps, step:  0.32988E-06
 mylbfgs> Energy and RMS force=    -168.8743024        0.9732300040E-06 after     16 steps, step:  0.73771E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0019235761
 mylbfgs> Final energy is   -168.87430243294872    
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.1260621813
 potential> RMS force:                                            .4931457486E-02   |gradient|=.5265355747E-01
 Smallest eigenvalue=    -9.053937508    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.525722E-01   -0.905394E+01 -0.580636E-02 0.550000E-01    0.150422E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.1259097        0.2682540537E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.1259097        0.2592808737E-03 after      1 steps, step:  0.82035E-06
 mylbfgs> Energy and RMS force=    -169.1259098        0.3689295775E-03 after      2 steps, step:  0.40498E-04
 mylbfgs> Energy and RMS force=    -169.1259098        0.6753008583E-03 after      3 steps, step:  0.48281E-04
 bfgsts> RMS grad=      0.0006753 subspace grad=      0.0006753 unscaled EF step length=      0.0058064

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.1259098466
 potential> RMS force:                                            .6753495757E-03   |gradient|=.7210760267E-02
 Smallest eigenvalue=    -9.083991844     overlap with previous vector=    0.9999736009    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.658454E-04   -0.908399E+01  0.724851E-05 0.659450E-01    0.189606E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.1259098        0.6753212145E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.1259099        0.7100349631E-03 after      1 steps, step:  0.71639E-04
 mylbfgs> Energy and RMS force=    -169.1259100        0.1636615620E-02 after      2 steps, step:  0.29222E-03
 mylbfgs> Energy and RMS force=    -169.1259102        0.6838580027E-03 after      3 steps, step:  0.48115E-04
 mylbfgs> Energy and RMS force=    -169.1259102        0.2147059426E-03 after      4 steps, step:  0.58232E-04
 mylbfgs> Energy and RMS force=    -169.1259102        0.1770117047E-03 after      5 steps, step:  0.74002E-05
 mylbfgs> Energy and RMS force=    -169.1259103        0.3017483429E-03 after      6 steps, step:  0.38153E-04
 mylbfgs> Energy and RMS force=    -169.1259103        0.4316364597E-03 after      7 steps, step:  0.57483E-04
 mylbfgs> Energy and RMS force=    -169.1259103        0.6608043080E-03 after      8 steps, step:  0.11763E-03
 mylbfgs> Energy and RMS force=    -169.1259104        0.3150895541E-03 after      9 steps, step:  0.41844E-04
 mylbfgs> Energy and RMS force=    -169.1259104        0.2373292872E-03 after     10 steps, step:  0.11483E-04
 mylbfgs> Energy and RMS force=    -169.1259104        0.2523953022E-03 after     11 steps, step:  0.33490E-04
 mylbfgs> Energy and RMS force=    -169.1259105        0.5306029711E-03 after     12 steps, step:  0.75767E-04
 mylbfgs> Energy and RMS force=    -169.1259105        0.2982202589E-03 after     13 steps, step:  0.61810E-04
 mylbfgs> Energy and RMS force=    -169.1259105        0.2189881447E-03 after     14 steps, step:  0.37124E-04
 mylbfgs> Energy and RMS force=    -169.1259106        0.2966843417E-03 after     15 steps, step:  0.68032E-04
 mylbfgs> Energy and RMS force=    -169.1259106        0.4912674962E-03 after     16 steps, step:  0.12173E-03
 mylbfgs> Energy and RMS force=    -169.1259107        0.3980756016E-03 after     17 steps, step:  0.11498E-03
 mylbfgs> Energy and RMS force=    -169.1259107        0.2338344554E-03 after     18 steps, step:  0.94879E-04
 mylbfgs> Energy and RMS force=    -169.1259107        0.2139164190E-03 after     19 steps, step:  0.39312E-04
 mylbfgs> Energy and RMS force=    -169.1259107        0.2265094008E-03 after     20 steps, step:  0.14633E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1525827660E-03 after     21 steps, step:  0.15071E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1371820619E-03 after     22 steps, step:  0.17911E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.2748732787E-03 after     23 steps, step:  0.25309E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1255346669E-03 after     24 steps, step:  0.72093E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1210550545E-03 after     25 steps, step:  0.11726E-04
 bfgsts> RMS grad=      0.0001211 subspace grad=      0.0001211 unscaled EF step length=      0.0000072

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.1259107887
 potential> RMS force:                                            .1210551031E-03   |gradient|=.1292514809E-02
 Smallest eigenvalue=    -9.073205642     overlap with previous vector=   -0.9999993170    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.122945E-05   -0.907321E+01  0.135503E-06 0.790681E-01    0.314572E-07
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.1259108        0.1210550483E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -169.1259108        0.1315661718E-03 after      1 steps, step:  0.19114E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.2453813154E-03 after      2 steps, step:  0.36292E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1406154606E-03 after      3 steps, step:  0.27500E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.7204486029E-04 after      4 steps, step:  0.69885E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.5764411841E-04 after      5 steps, step:  0.46101E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.8530109390E-04 after      6 steps, step:  0.13698E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.7102539032E-04 after      7 steps, step:  0.17978E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.5950853230E-04 after      8 steps, step:  0.13164E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1160567637E-03 after      9 steps, step:  0.31027E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.6846869849E-04 after     10 steps, step:  0.81608E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.6559221849E-04 after     11 steps, step:  0.37450E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1031793381E-03 after     12 steps, step:  0.17731E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.1614650500E-03 after     13 steps, step:  0.28765E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.6801577122E-04 after     14 steps, step:  0.28683E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.3864172693E-04 after     15 steps, step:  0.93743E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.4013649614E-04 after     16 steps, step:  0.11489E-04
 mylbfgs> Energy and RMS force=    -169.1259108        0.8325869822E-04 after     17 steps, step:  0.95596E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2985438586E-04 after     18 steps, step:  0.32600E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2028510042E-04 after     19 steps, step:  0.23899E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1425897019E-04 after     20 steps, step:  0.23179E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2875768732E-04 after     21 steps, step:  0.39631E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2576974480E-04 after     22 steps, step:  0.43833E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1647425103E-04 after     23 steps, step:  0.29156E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1517751791E-04 after     24 steps, step:  0.53424E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2745321882E-04 after     25 steps, step:  0.36208E-05
 bfgsts> RMS grad=      0.0000275 subspace grad=      0.0000275 unscaled EF step length=      0.0000001

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.1259108372
 potential> RMS force:                                            .2745322128E-04   |gradient|=.2931201919E-03
 Smallest eigenvalue=    -9.072600786     overlap with previous vector=    0.9999999807    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.117270E-06   -0.907260E+01 -0.129257E-07 0.948026E-01    0.981424E-09
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.1259108        0.2745321909E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -169.1259108        0.1707118431E-04 after      1 steps, step:  0.97230E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1500558469E-04 after      2 steps, step:  0.34560E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1493105849E-04 after      3 steps, step:  0.19007E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1524797073E-04 after      4 steps, step:  0.41747E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2665472946E-04 after      5 steps, step:  0.52812E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1573951281E-04 after      6 steps, step:  0.27198E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1285850319E-04 after      7 steps, step:  0.20020E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2136501341E-04 after      8 steps, step:  0.26088E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1200452947E-04 after      9 steps, step:  0.23549E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1146717362E-04 after     10 steps, step:  0.16938E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.2101045593E-04 after     11 steps, step:  0.30682E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1161772995E-04 after     12 steps, step:  0.15719E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.8098033537E-05 after     13 steps, step:  0.50958E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1151692880E-04 after     14 steps, step:  0.15335E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1252856700E-04 after     15 steps, step:  0.10205E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.6045978911E-05 after     16 steps, step:  0.19894E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.3964484898E-05 after     17 steps, step:  0.50764E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.5446771523E-05 after     18 steps, step:  0.99949E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.6363791409E-05 after     19 steps, step:  0.13906E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.1789135022E-04 after     20 steps, step:  0.22452E-05
 mylbfgs> Energy and RMS force=    -169.1259108        0.3370027079E-05 after     21 steps, step:  0.94993E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.2834375600E-05 after     22 steps, step:  0.90109E-07
 mylbfgs> Energy and RMS force=    -169.1259108        0.3795271565E-05 after     23 steps, step:  0.62294E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.9176103480E-05 after     24 steps, step:  0.83201E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.2842905350E-05 after     25 steps, step:  0.12001E-06
 bfgsts> RMS grad=      0.0000028 subspace grad=      0.0000028 unscaled EF step length=      0.0000000

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 potential> Energy for last cycle=                                -169.1259108385
 potential> RMS force:                                            .2842905359E-05   |gradient|=.3035392298E-04
 Smallest eigenvalue=    -9.072319168     overlap with previous vector=    0.9999999991    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.245096E-08   -0.907232E+01  0.270158E-09 0.113668E+00    0.179326E-06
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.1259108        0.2842905350E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -169.1259108        0.1710338579E-05 after      1 steps, step:  0.27231E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1811468443E-05 after      2 steps, step:  0.50345E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1743886640E-05 after      3 steps, step:  0.39627E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.5971587949E-05 after      4 steps, step:  0.69878E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1362322524E-05 after      5 steps, step:  0.23408E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1085873671E-05 after      6 steps, step:  0.56683E-07
 mylbfgs> Energy and RMS force=    -169.1259108        0.1206089179E-05 after      7 steps, step:  0.20541E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.3176130832E-05 after      8 steps, step:  0.22835E-06
 mylbfgs> Energy and RMS force=    -169.1259108        0.1285193673E-05 after      9 steps, step:  0.81082E-07
 mylbfgs> Energy and RMS force=    -169.1259108        0.8799229451E-06 after     10 steps, step:  0.13616E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0012314655
 mylbfgs> Final energy is   -169.12591083851680    
 bfgsts> RMS grad=      0.0000009 subspace grad=      0.0000009 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7073640485
 potential> RMS force:                                            .4609774465E-02   |gradient|=.4921892269E-01
 Smallest eigenvalue=    -9.328857321    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.491368E-01   -0.932886E+01 -0.526703E-02 0.550000E-01    0.328504E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7072349        0.2396096325E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7072349        0.2312476869E-03 after      1 steps, step:  0.65451E-06
 mylbfgs> Energy and RMS force=    -168.7072350        0.3942063772E-03 after      2 steps, step:  0.31275E-04
 mylbfgs> Energy and RMS force=    -168.7072350        0.5564650929E-03 after      3 steps, step:  0.41732E-04
 bfgsts> RMS grad=      0.0005567 subspace grad=      0.0005565 unscaled EF step length=      0.0052670

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7072350491
 potential> RMS force:                                            .5566649882E-03   |gradient|=.5943555640E-02
 Smallest eigenvalue=    -9.388875419     overlap with previous vector=    0.9999785541    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.146112E-03   -0.938888E+01  0.155623E-04 0.659450E-01    0.848005E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7072350        0.5564960089E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7072352        0.6761004945E-03 after      1 steps, step:  0.12607E-03
 energy increase:    -168.707235187441     to     -168.707234568502     decreasing step to  0.23818925E-04
 mylbfgs> Energy and RMS force=    -168.7072352        0.6291629241E-03 after      2 steps, step:  0.23819E-04
 mylbfgs> Energy and RMS force=    -168.7072353        0.3143469719E-03 after      3 steps, step:  0.10232E-03
 mylbfgs> Energy and RMS force=    -168.7072353        0.2768812585E-03 after      4 steps, step:  0.47364E-04
 mylbfgs> Energy and RMS force=    -168.7072353        0.4276534792E-03 after      5 steps, step:  0.20134E-04
 mylbfgs> Energy and RMS force=    -168.7072353        0.8158215461E-04 after      6 steps, step:  0.65866E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.5976545296E-04 after      7 steps, step:  0.25955E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.5882013967E-04 after      8 steps, step:  0.61958E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.5415243209E-04 after      9 steps, step:  0.50066E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.9441813997E-04 after     10 steps, step:  0.61516E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.3055131044E-04 after     11 steps, step:  0.19970E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.2545992870E-04 after     12 steps, step:  0.12329E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.3769431612E-04 after     13 steps, step:  0.41172E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.4078404591E-04 after     14 steps, step:  0.54078E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.8874491601E-04 after     15 steps, step:  0.97921E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.2647921935E-04 after     16 steps, step:  0.16850E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.1478796867E-04 after     17 steps, step:  0.12679E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.1138696955E-04 after     18 steps, step:  0.14663E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.2474905130E-04 after     19 steps, step:  0.23925E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.1027799733E-04 after     20 steps, step:  0.13091E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.7252566918E-05 after     21 steps, step:  0.10772E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.6826933688E-05 after     22 steps, step:  0.94966E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.2998960732E-04 after     23 steps, step:  0.17606E-05
 mylbfgs> Energy and RMS force=    -168.7072353        0.5791622509E-05 after     24 steps, step:  0.54549E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.4033052298E-05 after     25 steps, step:  0.18596E-06
 bfgsts> RMS grad=      0.0000040 subspace grad=      0.0000040 unscaled EF step length=      0.0000156

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 potential> Energy for last cycle=                                -168.7072353410
 potential> RMS force:                                            .4033090726E-05   |gradient|=.4306162528E-04
 Smallest eigenvalue=    -9.383433435     overlap with previous vector=    0.9999999716    
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.187827E-06   -0.938343E+01 -0.200168E-07 0.790681E-01    0.995834E-08
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7072353        0.4033052359E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -168.7072353        0.4545735596E-05 after      1 steps, step:  0.65647E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.5499810751E-05 after      2 steps, step:  0.60705E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.8809471927E-05 after      3 steps, step:  0.85188E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.2309668734E-05 after      4 steps, step:  0.25637E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.1934926382E-05 after      5 steps, step:  0.70838E-07
 mylbfgs> Energy and RMS force=    -168.7072353        0.1989570194E-05 after      6 steps, step:  0.26187E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.2301252821E-05 after      7 steps, step:  0.30862E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.4318432044E-05 after      8 steps, step:  0.45481E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.1310649874E-05 after      9 steps, step:  0.12079E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.1043955784E-05 after     10 steps, step:  0.45466E-07
 mylbfgs> Energy and RMS force=    -168.7072353        0.1086162782E-05 after     11 steps, step:  0.18102E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.3440816703E-05 after     12 steps, step:  0.20775E-06
 mylbfgs> Energy and RMS force=    -168.7072353        0.7870660875E-06 after     13 steps, step:  0.44339E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016318149
 mylbfgs> Final energy is   -168.70723534107185    
 bfgsts> RMS grad=      0.0000008 subspace grad=      0.0000008 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):          3
 DNEB run yielded 23 true transition state(s) time=      0.15
 Energies:
  -168.49854013313870     
  -168.78921743204717     
  -168.35615184622577     
  -169.47637423546135     
  -169.32994683612748     
  -169.42047094026339     
  -168.98688966717839     
  -167.89474132544791     
  -168.39305746860697     
  -168.52448141336723     
  -168.39331389663192     
  -167.93816565822112     
  -168.06914965120461     
  -168.99447943903846     
  -169.29620547965484     
  -167.73714529124149     
  -168.97463338130922     
  -168.68962804942134     
  -169.21686936176886     
  -168.72235433129578     
  -168.87430243294872     
  -169.12591083851680     
  -168.70723534107185     

 >>>>>  Path run for ts 1 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.621344E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.498540133139        -168.517044757581        -168.546154528942       -0.476143958036630E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.546154528974        -168.569540252042       -0.710001189035552E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.569540252065        -168.585427449073       -0.868873159345753E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.585427449088        -168.595589924935       -0.970497917963087E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.595589924944        -168.601944133285       -0.103404000146639    
path> energy at ts, C and D and diff=    -168.498540133139        -168.601944133291        -168.605884096694       -0.107343963554854    
path> energy at ts, C and D and diff=    -168.498540133139        -168.605884096697        -168.608320200193       -0.109780067054004    
path> energy at ts, C and D and diff=    -168.498540133139        -168.608320200195        -168.609825262009       -0.111285128870321    
path> energy at ts, C and D and diff=    -168.498540133139        -168.609825262010        -168.610755009728       -0.112214876589121    
path> energy at ts, C and D and diff=    -168.498540133139        -168.610755009729        -168.611329405880       -0.112789272741367    
path> energy at ts, C and D and diff=    -168.498540133139        -168.611329405880        -168.611684305341       -0.113144172201828    
path> energy at ts, C and D and diff=    -168.498540133139        -168.611684305341        -168.611903605170       -0.113363472031466    
 path> golden section + pushoff, energy, delta, step:     -168.611903605170       -0.113363472031466        0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.6119714        0.2090752540     after      0 steps
 energy increase:    -168.611971366081     to     -167.733879383204     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.6245593        0.1613695219     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.6337079        0.1468422722     after      2 steps, step:  0.84493E-02
 mylbfgs> Energy and RMS force=    -168.6586842        0.2368359371     after      3 steps, step:  0.31217E-01
 mylbfgs> Energy and RMS force=    -168.7082007        0.4860540181     after      4 steps, step:  0.72563E-01
 mylbfgs> Energy and RMS force=    -168.7651300        0.6811501551     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.8451838        0.7377726480     after      6 steps, step:  0.90091E-01
 mylbfgs> Energy and RMS force=    -168.9659245        0.5653338227     after      7 steps, step:  0.77285E-01
 mylbfgs> Energy and RMS force=    -168.9861112        0.4182068920     after      8 steps, step:  0.59774E-01
 mylbfgs> Energy and RMS force=    -169.0301205        0.1997068710     after      9 steps, step:  0.34472E-01
 mylbfgs> Energy and RMS force=    -169.0535318        0.2281487873     after     10 steps, step:  0.34688E-01
 mylbfgs> Energy and RMS force=    -169.1166388        0.5349960946     after     11 steps, step:  0.67277E-01
 mylbfgs> Energy and RMS force=    -169.2186169        0.7494705039     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3130485        0.8822471193     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4012420         1.071845521     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6112625        0.7814534337     after     15 steps, step:  0.58520E-01
 mylbfgs> Energy and RMS force=    -169.7693699        0.5865362674     after     16 steps, step:  0.51296E-01
 mylbfgs> Energy and RMS force=    -169.9317742        0.5804958658     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.0333239         1.063178675     after     18 steps, step:  0.90375E-01
 mylbfgs> Energy and RMS force=    -170.1690724        0.4292484943     after     19 steps, step:  0.28224E-01
 mylbfgs> Energy and RMS force=    -170.2085401        0.3616305609     after     20 steps, step:  0.17239E-01
 mylbfgs> Energy and RMS force=    -170.2925327        0.3952181976     after     21 steps, step:  0.54358E-01
 mylbfgs> Energy and RMS force=    -170.4188202        0.7572979568     after     22 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.5982065        0.9378766508     after     23 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.7864770         1.162874592     after     24 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.9639783         1.367554890     after     25 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.1396725         1.481476643     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.3425665         1.449641955     after     27 steps, step:  0.44235E-01
 mylbfgs> Energy and RMS force=    -171.6868572         1.152706504     after     28 steps, step:  0.48194E-01
 mylbfgs> Energy and RMS force=    -172.2598938        0.8637942106     after     29 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.4498519         1.026648144     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.6347771        0.5691500335     after     31 steps, step:  0.34840E-01
 mylbfgs> Energy and RMS force=    -172.7871184        0.4977263014     after     32 steps, step:  0.46260E-01
 mylbfgs> Energy and RMS force=    -173.0066059        0.6196984719     after     33 steps, step:  0.94440E-01
 mylbfgs> Energy and RMS force=    -173.1823653        0.8435231120     after     34 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -173.3847836        0.6243115506     after     35 steps, step:  0.88349E-01
 mylbfgs> Energy and RMS force=    -173.5806707        0.5659417622     after     36 steps, step:  0.84579E-01
 mylbfgs> Energy and RMS force=    -173.6898156        0.4276096620     after     37 steps, step:  0.49070E-01
 mylbfgs> Energy and RMS force=    -173.7784112        0.3486602540     after     38 steps, step:  0.37930E-01
 mylbfgs> Energy and RMS force=    -173.8385055        0.5484759235     after     39 steps, step:  0.80707E-01
 mylbfgs> Energy and RMS force=    -173.8835637        0.2837321835     after     40 steps, step:  0.25092E-01
 mylbfgs> Energy and RMS force=    -173.8996833        0.1493917890     after     41 steps, step:  0.12564E-01
 mylbfgs> Energy and RMS force=    -173.9119118        0.9535557919E-01 after     42 steps, step:  0.14930E-01
 mylbfgs> Energy and RMS force=    -173.9189521        0.1178701384     after     43 steps, step:  0.21037E-01
 mylbfgs> Energy and RMS force=    -173.9226993        0.9798729949E-01 after     44 steps, step:  0.14848E-01
 mylbfgs> Energy and RMS force=    -173.9248384        0.5034661816E-01 after     45 steps, step:  0.36916E-02
 mylbfgs> Energy and RMS force=    -173.9262968        0.3744137517E-01 after     46 steps, step:  0.57468E-02
 mylbfgs> Energy and RMS force=    -173.9271153        0.4134993862E-01 after     47 steps, step:  0.52495E-02
 mylbfgs> Energy and RMS force=    -173.9276597        0.3358484812E-01 after     48 steps, step:  0.55981E-02
 mylbfgs> Energy and RMS force=    -173.9279188        0.1889407049E-01 after     49 steps, step:  0.14061E-02
 mylbfgs> Energy and RMS force=    -173.9280766        0.1465533790E-01 after     50 steps, step:  0.14953E-02
 mylbfgs> Energy and RMS force=    -173.9282112        0.1450749351E-01 after     51 steps, step:  0.21609E-02
 mylbfgs> Energy and RMS force=    -173.9282400        0.2822950095E-01 after     52 steps, step:  0.30721E-02
 mylbfgs> Energy and RMS force=    -173.9283401        0.7874093357E-02 after     53 steps, step:  0.72176E-03
 mylbfgs> Energy and RMS force=    -173.9283585        0.5505567863E-02 after     54 steps, step:  0.34829E-03
 mylbfgs> Energy and RMS force=    -173.9283816        0.5451462768E-02 after     55 steps, step:  0.78385E-03
 mylbfgs> Energy and RMS force=    -173.9283989        0.1021514788E-01 after     56 steps, step:  0.11328E-02
 mylbfgs> Energy and RMS force=    -173.9284137        0.3288185880E-02 after     57 steps, step:  0.50314E-03
 mylbfgs> Energy and RMS force=    -173.9284173        0.2519669887E-02 after     58 steps, step:  0.16644E-03
 mylbfgs> Energy and RMS force=    -173.9284219        0.2329856098E-02 after     59 steps, step:  0.37385E-03
 energy increase:    -173.928421889351     to     -173.928421321937     decreasing step to  0.49635089E-04
 mylbfgs> Energy and RMS force=    -173.9284226        0.2018664318E-02 after     60 steps, step:  0.49635E-04
 mylbfgs> Energy and RMS force=    -173.9284251        0.1164814161E-02 after     61 steps, step:  0.34830E-03
 mylbfgs> Energy and RMS force=    -173.9284258        0.7708272538E-03 after     62 steps, step:  0.12701E-03
 mylbfgs> Energy and RMS force=    -173.9284260        0.8899517539E-03 after     63 steps, step:  0.13037E-03
 mylbfgs> Energy and RMS force=    -173.9284262        0.4714334965E-03 after     64 steps, step:  0.38719E-04
 mylbfgs> Energy and RMS force=    -173.9284263        0.4491687734E-03 after     65 steps, step:  0.46607E-04
 mylbfgs> Energy and RMS force=    -173.9284265        0.4194748501E-03 after     66 steps, step:  0.77686E-04
 energy increase:    -173.928426451257     to     -173.928426163051     decreasing step to  0.14817687E-04
 mylbfgs> Energy and RMS force=    -173.9284265        0.3610506363E-03 after     67 steps, step:  0.14818E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.1986414938E-03 after     68 steps, step:  0.74488E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.2337619585E-03 after     69 steps, step:  0.34394E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.2768272275E-03 after     70 steps, step:  0.18788E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.5560151846E-04 after     71 steps, step:  0.86557E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.4832138174E-04 after     72 steps, step:  0.16816E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.6793038613E-04 after     73 steps, step:  0.11313E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.7016962003E-04 after     74 steps, step:  0.95473E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.8786370795E-04 after     75 steps, step:  0.17917E-04
 mylbfgs> Energy and RMS force=    -173.9284266        0.2408831626E-04 after     76 steps, step:  0.35156E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.1707795389E-04 after     77 steps, step:  0.14707E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.1780404538E-04 after     78 steps, step:  0.31174E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.3594934757E-04 after     79 steps, step:  0.32887E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.8434904935E-05 after     80 steps, step:  0.11815E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.6339864960E-05 after     81 steps, step:  0.39253E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.5745656165E-05 after     82 steps, step:  0.14316E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.1736103250E-04 after     83 steps, step:  0.12737E-05
 mylbfgs> Energy and RMS force=    -173.9284266        0.5520864451E-05 after     84 steps, step:  0.29237E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.2957852826E-05 after     85 steps, step:  0.38591E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.3689791381E-05 after     86 steps, step:  0.69783E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.3832948545E-05 after     87 steps, step:  0.68394E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.7719959014E-05 after     88 steps, step:  0.65887E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.1145290136E-05 after     89 steps, step:  0.36084E-06
 mylbfgs> Energy and RMS force=    -173.9284266        0.9091848708E-06 after     90 steps, step:  0.31987E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023205098
 mylbfgs> Final energy is   -173.92842659062725    
 Plus  side of path:                      91 steps. Energy=    -173.9284266       time=       0.00
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.498540133139        -168.515322802950        -168.539084480121       -0.405443469818181E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.539084480145        -168.556566404524       -0.580262713853017E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.556566404540        -168.567692312295       -0.691521791558785E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.567692312305        -168.574482845231       -0.759427120922851E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.574482845237        -168.578592568029       -0.800524348900922E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.578592568032        -168.581085637789       -0.825455046500565E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.581085637791        -168.582605195539       -0.840650624003274E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.582605195540        -168.583535413123       -0.849952799847813E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.583535413124        -168.584106718754       -0.855665856157088E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.584106718755        -168.584458383833       -0.859182506945899E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.584458383834        -168.584675171038       -0.861350378991688E-01
path> energy at ts, C and D and diff=    -168.498540133139        -168.584675171038        -168.584808938794       -0.862688056552088E-01
 path> golden section - pushoff, energy, delta, step:     -168.584808938794       -0.862688056552088E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5848502        0.1918314783     after      0 steps
 energy increase:    -168.584850242000     to     -167.487020785642     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.5941579        0.1413303896     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.5986859        0.9466869133E-01 after      2 steps, step:  0.45940E-02
 mylbfgs> Energy and RMS force=    -168.6052628        0.1153668707     after      3 steps, step:  0.11190E-01
 mylbfgs> Energy and RMS force=    -168.6145428        0.1825428918     after      4 steps, step:  0.18300E-01
 mylbfgs> Energy and RMS force=    -168.6407803        0.2916669100     after      5 steps, step:  0.58430E-01
 mylbfgs> Energy and RMS force=    -168.6778339        0.4430562627     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.7085247        0.4069151568     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.7464299        0.2565787714     after      8 steps, step:  0.22521E-01
 mylbfgs> Energy and RMS force=    -168.7632065        0.1817504164     after      9 steps, step:  0.15670E-01
 mylbfgs> Energy and RMS force=    -168.7777257        0.1603868637     after     10 steps, step:  0.30746E-01
 mylbfgs> Energy and RMS force=    -168.7885386        0.1879737296     after     11 steps, step:  0.17728E-01
 mylbfgs> Energy and RMS force=    -168.7974249        0.1683216872     after     12 steps, step:  0.14768E-01
 mylbfgs> Energy and RMS force=    -168.8043587        0.1200253758     after     13 steps, step:  0.10011E-01
 mylbfgs> Energy and RMS force=    -168.8135644        0.1146731316     after     14 steps, step:  0.17552E-01
 mylbfgs> Energy and RMS force=    -168.8239297        0.2990031104     after     15 steps, step:  0.48142E-01
 mylbfgs> Energy and RMS force=    -168.8385321        0.1736727608     after     16 steps, step:  0.25767E-01
 mylbfgs> Energy and RMS force=    -168.8520206        0.2012411713     after     17 steps, step:  0.31049E-01
 mylbfgs> Energy and RMS force=    -168.8700759        0.3264395295     after     18 steps, step:  0.74371E-01
 mylbfgs> Energy and RMS force=    -168.8839300        0.5066619379     after     19 steps, step:  0.32228E-01
 mylbfgs> Energy and RMS force=    -168.9076592        0.2356031888     after     20 steps, step:  0.15262E-01
 mylbfgs> Energy and RMS force=    -168.9196356        0.1866831177     after     21 steps, step:  0.34216E-01
 mylbfgs> Energy and RMS force=    -168.9272426        0.1531997839     after     22 steps, step:  0.16644E-01
 mylbfgs> Energy and RMS force=    -168.9337964        0.3261794250     after     23 steps, step:  0.21847E-01
 mylbfgs> Energy and RMS force=    -168.9446862        0.1060746418     after     24 steps, step:  0.11168E-01
 mylbfgs> Energy and RMS force=    -168.9474594        0.9063223936E-01 after     25 steps, step:  0.94815E-02
 mylbfgs> Energy and RMS force=    -168.9513394        0.1029662069     after     26 steps, step:  0.12205E-01
 mylbfgs> Energy and RMS force=    -168.9567582        0.1821806358     after     27 steps, step:  0.23902E-01
 mylbfgs> Energy and RMS force=    -168.9615537        0.1059933578     after     28 steps, step:  0.16931E-01
 mylbfgs> Energy and RMS force=    -168.9642495        0.8096666844E-01 after     29 steps, step:  0.48147E-02
 mylbfgs> Energy and RMS force=    -168.9692565        0.7710286829E-01 after     30 steps, step:  0.17162E-01
 mylbfgs> Energy and RMS force=    -168.9693035        0.2627356630     after     31 steps, step:  0.24229E-01
 mylbfgs> Energy and RMS force=    -168.9744136        0.7909647345E-01 after     32 steps, step:  0.36434E-02
 mylbfgs> Energy and RMS force=    -168.9757960        0.4692773915E-01 after     33 steps, step:  0.42449E-02
 mylbfgs> Energy and RMS force=    -168.9772089        0.5977763048E-01 after     34 steps, step:  0.90600E-02
 mylbfgs> Energy and RMS force=    -168.9791524        0.6385366427E-01 after     35 steps, step:  0.11565E-01
 energy increase:    -168.979152420007     to     -168.978620994864     decreasing step to  0.23862925E-02
 mylbfgs> Energy and RMS force=    -168.9796011        0.6367834315E-01 after     36 steps, step:  0.23863E-02
 mylbfgs> Energy and RMS force=    -168.9820777        0.5583584785E-01 after     37 steps, step:  0.20353E-01
 mylbfgs> Energy and RMS force=    -168.9838290        0.7750527865E-01 after     38 steps, step:  0.14374E-01
 mylbfgs> Energy and RMS force=    -168.9864773        0.6432350517E-01 after     39 steps, step:  0.20526E-01
 mylbfgs> Energy and RMS force=    -168.9882701        0.6218765681E-01 after     40 steps, step:  0.13217E-01
 mylbfgs> Energy and RMS force=    -168.9901123        0.5915266713E-01 after     41 steps, step:  0.11602E-01
 mylbfgs> Energy and RMS force=    -168.9913959        0.7700698101E-01 after     42 steps, step:  0.93802E-02
 mylbfgs> Energy and RMS force=    -168.9925557        0.4317228234E-01 after     43 steps, step:  0.40225E-02
 mylbfgs> Energy and RMS force=    -168.9934929        0.3335904839E-01 after     44 steps, step:  0.71448E-02
 mylbfgs> Energy and RMS force=    -168.9938379        0.4925196641E-01 after     45 steps, step:  0.56945E-02
 mylbfgs> Energy and RMS force=    -168.9941557        0.2322210677E-01 after     46 steps, step:  0.18665E-02
 mylbfgs> Energy and RMS force=    -168.9943786        0.1897440746E-01 after     47 steps, step:  0.23530E-02
 mylbfgs> Energy and RMS force=    -168.9945074        0.1854187043E-01 after     48 steps, step:  0.19525E-02
 mylbfgs> Energy and RMS force=    -168.9946345        0.2787425259E-01 after     49 steps, step:  0.36718E-02
 mylbfgs> Energy and RMS force=    -168.9947617        0.1424941551E-01 after     50 steps, step:  0.12165E-02
 mylbfgs> Energy and RMS force=    -168.9948757        0.1513847461E-01 after     51 steps, step:  0.18152E-02
 mylbfgs> Energy and RMS force=    -168.9949935        0.1762185053E-01 after     52 steps, step:  0.26187E-02
 mylbfgs> Energy and RMS force=    -168.9950480        0.3992786452E-01 after     53 steps, step:  0.59040E-02
 mylbfgs> Energy and RMS force=    -168.9952098        0.1288780221E-01 after     54 steps, step:  0.70147E-03
 mylbfgs> Energy and RMS force=    -168.9952585        0.1188890293E-01 after     55 steps, step:  0.55769E-03
 mylbfgs> Energy and RMS force=    -168.9953494        0.1476156679E-01 after     56 steps, step:  0.19989E-02
 mylbfgs> Energy and RMS force=    -168.9954049        0.3992339309E-01 after     57 steps, step:  0.50618E-02
 mylbfgs> Energy and RMS force=    -168.9955481        0.1540316757E-01 after     58 steps, step:  0.13599E-02
 mylbfgs> Energy and RMS force=    -168.9956240        0.1158767387E-01 after     59 steps, step:  0.20098E-02
 mylbfgs> Energy and RMS force=    -168.9957055        0.1550254894E-01 after     60 steps, step:  0.32596E-02
 mylbfgs> Energy and RMS force=    -168.9958511        0.2216280403E-01 after     61 steps, step:  0.56290E-02
 mylbfgs> Energy and RMS force=    -168.9959450        0.3360288232E-01 after     62 steps, step:  0.10291E-01
 mylbfgs> Energy and RMS force=    -168.9960794        0.1235538195E-01 after     63 steps, step:  0.85175E-03
 mylbfgs> Energy and RMS force=    -168.9961341        0.1255161094E-01 after     64 steps, step:  0.89294E-03
 mylbfgs> Energy and RMS force=    -168.9962285        0.1327953079E-01 after     65 steps, step:  0.23193E-02
 energy increase:    -168.996228487005     to     -168.996222306366     decreasing step to  0.55729601E-03
 mylbfgs> Energy and RMS force=    -168.9962506        0.1200532020E-01 after     66 steps, step:  0.55730E-03
 mylbfgs> Energy and RMS force=    -168.9963533        0.8899145998E-02 after     67 steps, step:  0.52075E-02
 mylbfgs> Energy and RMS force=    -168.9963994        0.1043593395E-01 after     68 steps, step:  0.23026E-02
 energy increase:    -168.996399351324     to     -168.996387711024     decreasing step to  0.21905591E-03
 mylbfgs> Energy and RMS force=    -168.9964076        0.7833102661E-02 after     69 steps, step:  0.21906E-03
 mylbfgs> Energy and RMS force=    -168.9964270        0.3933670215E-02 after     70 steps, step:  0.96398E-03
 mylbfgs> Energy and RMS force=    -168.9964328        0.4026369682E-02 after     71 steps, step:  0.26434E-03
 mylbfgs> Energy and RMS force=    -168.9964389        0.3254922724E-02 after     72 steps, step:  0.49906E-03
 mylbfgs> Energy and RMS force=    -168.9964424        0.2483794536E-02 after     73 steps, step:  0.19892E-03
 mylbfgs> Energy and RMS force=    -168.9964467        0.2479232983E-02 after     74 steps, step:  0.34909E-03
 mylbfgs> Energy and RMS force=    -168.9964503        0.4511623571E-02 after     75 steps, step:  0.55400E-03
 mylbfgs> Energy and RMS force=    -168.9964550        0.2531801872E-02 after     76 steps, step:  0.50980E-03
 mylbfgs> Energy and RMS force=    -168.9964595        0.2161054559E-02 after     77 steps, step:  0.57198E-03
 mylbfgs> Energy and RMS force=    -168.9964617        0.4370646202E-02 after     78 steps, step:  0.72254E-03
 mylbfgs> Energy and RMS force=    -168.9964639        0.1745837216E-02 after     79 steps, step:  0.25225E-03
 mylbfgs> Energy and RMS force=    -168.9964645        0.1217789450E-02 after     80 steps, step:  0.11134E-03
 mylbfgs> Energy and RMS force=    -168.9964656        0.1250591982E-02 after     81 steps, step:  0.18132E-03
 mylbfgs> Energy and RMS force=    -168.9964661        0.2870859260E-02 after     82 steps, step:  0.26761E-03
 mylbfgs> Energy and RMS force=    -168.9964669        0.1364198223E-02 after     83 steps, step:  0.89490E-04
 mylbfgs> Energy and RMS force=    -168.9964676        0.1080753444E-02 after     84 steps, step:  0.26497E-03
 mylbfgs> Energy and RMS force=    -168.9964681        0.1069606026E-02 after     85 steps, step:  0.25084E-03
 mylbfgs> Energy and RMS force=    -168.9964686        0.2253375816E-02 after     86 steps, step:  0.39010E-03
 mylbfgs> Energy and RMS force=    -168.9964690        0.9314753863E-03 after     87 steps, step:  0.84957E-04
 mylbfgs> Energy and RMS force=    -168.9964691        0.4660049990E-03 after     88 steps, step:  0.96245E-04
 mylbfgs> Energy and RMS force=    -168.9964692        0.3507001036E-03 after     89 steps, step:  0.40931E-04
 mylbfgs> Energy and RMS force=    -168.9964694        0.4941491496E-03 after     90 steps, step:  0.85796E-04
 energy increase:    -168.996469388799     to     -168.996469363994     decreasing step to  0.89341828E-05
 mylbfgs> Energy and RMS force=    -168.9964694        0.4050099171E-03 after     91 steps, step:  0.89342E-05
 mylbfgs> Energy and RMS force=    -168.9964695        0.2749545939E-03 after     92 steps, step:  0.75069E-04
 mylbfgs> Energy and RMS force=    -168.9964695        0.3086210285E-03 after     93 steps, step:  0.52053E-04
 energy increase:    -168.996469519654     to     -168.996469475707     decreasing step to  0.90044650E-05
 mylbfgs> Energy and RMS force=    -168.9964695        0.2185460180E-03 after     94 steps, step:  0.90045E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1399836128E-03 after     95 steps, step:  0.41486E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1638835366E-03 after     96 steps, step:  0.16597E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1254604005E-03 after     97 steps, step:  0.14973E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.7246109256E-04 after     98 steps, step:  0.49469E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.7285184665E-04 after     99 steps, step:  0.84918E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.9120543923E-04 after    100 steps, step:  0.10165E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.2389049334E-03 after    101 steps, step:  0.26398E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.9679245995E-04 after    102 steps, step:  0.84030E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.8756463630E-04 after    103 steps, step:  0.11718E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1165176353E-03 after    104 steps, step:  0.23635E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.2703626512E-03 after    105 steps, step:  0.35330E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.7474378844E-04 after    106 steps, step:  0.43122E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4268311206E-04 after    107 steps, step:  0.24718E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4750198773E-04 after    108 steps, step:  0.51120E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.5780537010E-04 after    109 steps, step:  0.68223E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.7377615062E-04 after    110 steps, step:  0.81845E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2619598164E-04 after    111 steps, step:  0.19743E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2363252046E-04 after    112 steps, step:  0.10490E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2889989985E-04 after    113 steps, step:  0.31880E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4192793508E-04 after    114 steps, step:  0.56319E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.3937434922E-04 after    115 steps, step:  0.91034E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2657193929E-04 after    116 steps, step:  0.37439E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2467170652E-04 after    117 steps, step:  0.73792E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4209161739E-04 after    118 steps, step:  0.54167E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2224061778E-04 after    119 steps, step:  0.34550E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1805396930E-04 after    120 steps, step:  0.30154E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2040097384E-04 after    121 steps, step:  0.27830E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2619039627E-04 after    122 steps, step:  0.49555E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2206680829E-04 after    123 steps, step:  0.36272E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1652428051E-04 after    124 steps, step:  0.13659E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1569750309E-04 after    125 steps, step:  0.30860E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4221715937E-04 after    126 steps, step:  0.59553E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1647925554E-04 after    127 steps, step:  0.13263E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1116350476E-04 after    128 steps, step:  0.19152E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1146075335E-04 after    129 steps, step:  0.23282E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2385055837E-04 after    130 steps, step:  0.38321E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1104190981E-04 after    131 steps, step:  0.20718E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.7044782315E-05 after    132 steps, step:  0.73256E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.5381255222E-05 after    133 steps, step:  0.75382E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1228133344E-04 after    134 steps, step:  0.17715E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.6848679396E-05 after    135 steps, step:  0.13586E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4211724270E-05 after    136 steps, step:  0.60786E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.3690169433E-05 after    137 steps, step:  0.93694E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.7159827127E-05 after    138 steps, step:  0.13064E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.3054485515E-05 after    139 steps, step:  0.73824E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2798197071E-05 after    140 steps, step:  0.44488E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.4928533023E-05 after    141 steps, step:  0.50638E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2345401866E-05 after    142 steps, step:  0.26646E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2114680807E-05 after    143 steps, step:  0.23143E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2717968720E-05 after    144 steps, step:  0.31887E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.3467318358E-05 after    145 steps, step:  0.49001E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1631807220E-05 after    146 steps, step:  0.11207E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1429283956E-05 after    147 steps, step:  0.18416E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1455516818E-05 after    148 steps, step:  0.18445E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.5191401046E-05 after    149 steps, step:  0.56457E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.8800251164E-06 after    150 steps, step:  0.12197E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023758925
 mylbfgs> Final energy is   -168.99646961315878    
 Minus side of path:                     151 steps. Energy=    -168.9964696       time=       0.01
 path> number of entries in EofS file=   243
 Frames will be dumped to points.path.xyz with probability     0.2222/    0.1333 steps on the plus/minus sides
 Transition state will be frame number     16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.9284266  5.4299         -168.4985401 0.49793         -168.9964696   4.276   1.955   2.042  18.613
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -173.928426590627254 RMS=        0.000000909184871
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
        Known (#1)                                              *NEW* (Placed in 3)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.996469613158780 RMS=        0.000000880025116
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.954965243     for      1 and      3
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.996469613158780 RMS=        0.000000880025123
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.150835733     for      2 and      3
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.412648E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.789217432047        -168.801048614023        -168.816917015427       -0.276995833794444E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.816917015441        -168.826125774185       -0.369083421376786E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.826125774192        -168.829812718252       -0.405952862048480E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.829812718254        -168.830725251979       -0.415078199322920E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830725251980        -168.830592055322       -0.415078199325762E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830527430222        -168.830725251979       -0.415078199322352E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830725251979        -168.830743923814       -0.415264917669447E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830743923814        -168.830713309022       -0.415264917670299E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830746550836        -168.830743923814       -0.415291187883611E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830742098085        -168.830746550835       -0.415291187883327E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830746550836        -168.830746992507       -0.415295604595940E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.830746992507        -168.830746374881       -0.415295604596224E-01
 path> golden section + pushoff, energy, delta, step:     -168.830746992507       -0.415295604596224E-01    0.183902697011805    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8307470        0.1773440964     after      0 steps
 energy increase:    -168.830747045444     to     -166.503854587348     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8324509        0.2580211694     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8382085        0.7119130491E-01 after      2 steps, step:  0.38954E-02
 mylbfgs> Energy and RMS force=    -168.8392846        0.5711958778E-01 after      3 steps, step:  0.17188E-02
 mylbfgs> Energy and RMS force=    -168.8421107        0.7583417778E-01 after      4 steps, step:  0.75508E-02
 mylbfgs> Energy and RMS force=    -168.8446217        0.9936719670E-01 after      5 steps, step:  0.86007E-02
 mylbfgs> Energy and RMS force=    -168.8485185        0.9467651939E-01 after      6 steps, step:  0.17015E-01
 mylbfgs> Energy and RMS force=    -168.8530471        0.1084016917     after      7 steps, step:  0.21193E-01
 mylbfgs> Energy and RMS force=    -168.8581566        0.9035598345E-01 after      8 steps, step:  0.21616E-01
 mylbfgs> Energy and RMS force=    -168.8638857        0.1570408579     after      9 steps, step:  0.39030E-01
 mylbfgs> Energy and RMS force=    -168.8690531        0.1008755222     after     10 steps, step:  0.19443E-01
 mylbfgs> Energy and RMS force=    -168.8728089        0.7516587337E-01 after     11 steps, step:  0.68977E-02
 mylbfgs> Energy and RMS force=    -168.8747965        0.1281875242     after     12 steps, step:  0.13873E-01
 mylbfgs> Energy and RMS force=    -168.8765202        0.5413855680E-01 after     13 steps, step:  0.44443E-02
 mylbfgs> Energy and RMS force=    -168.8771186        0.4197465004E-01 after     14 steps, step:  0.19024E-02
 mylbfgs> Energy and RMS force=    -168.8782783        0.6497451039E-01 after     15 steps, step:  0.82761E-02
 mylbfgs> Energy and RMS force=    -168.8791848        0.4528556150E-01 after     16 steps, step:  0.66394E-02
 mylbfgs> Energy and RMS force=    -168.8798015        0.4153352928E-01 after     17 steps, step:  0.43458E-02
 mylbfgs> Energy and RMS force=    -168.8812829        0.7845389786E-01 after     18 steps, step:  0.19400E-01
 mylbfgs> Energy and RMS force=    -168.8819274        0.7510319467E-01 after     19 steps, step:  0.13077E-01
 mylbfgs> Energy and RMS force=    -168.8827605        0.3273687120E-01 after     20 steps, step:  0.54550E-02
 mylbfgs> Energy and RMS force=    -168.8832974        0.2570204465E-01 after     21 steps, step:  0.26307E-02
 mylbfgs> Energy and RMS force=    -168.8838931        0.3991261741E-01 after     22 steps, step:  0.60783E-02
 mylbfgs> Energy and RMS force=    -168.8843136        0.5677352187E-01 after     23 steps, step:  0.87261E-02
 mylbfgs> Energy and RMS force=    -168.8847377        0.2148931941E-01 after     24 steps, step:  0.25645E-02
 mylbfgs> Energy and RMS force=    -168.8849579        0.1531005388E-01 after     25 steps, step:  0.34789E-02
 mylbfgs> Energy and RMS force=    -168.8850614        0.1431095261E-01 after     26 steps, step:  0.22576E-02
 mylbfgs> Energy and RMS force=    -168.8851240        0.2335024611E-01 after     27 steps, step:  0.32280E-02
 mylbfgs> Energy and RMS force=    -168.8852044        0.9329784858E-02 after     28 steps, step:  0.71597E-03
 mylbfgs> Energy and RMS force=    -168.8852485        0.9816032096E-02 after     29 steps, step:  0.89624E-03
 mylbfgs> Energy and RMS force=    -168.8853101        0.1118031630E-01 after     30 steps, step:  0.14469E-02
 mylbfgs> Energy and RMS force=    -168.8853645        0.2176310229E-01 after     31 steps, step:  0.27764E-02
 mylbfgs> Energy and RMS force=    -168.8854272        0.1042131951E-01 after     32 steps, step:  0.17013E-02
 mylbfgs> Energy and RMS force=    -168.8854524        0.7443284752E-02 after     33 steps, step:  0.38771E-03
 mylbfgs> Energy and RMS force=    -168.8854922        0.6709422959E-02 after     34 steps, step:  0.13847E-02
 mylbfgs> Energy and RMS force=    -168.8855136        0.1742203757E-01 after     35 steps, step:  0.23084E-02
 mylbfgs> Energy and RMS force=    -168.8855404        0.6384829638E-02 after     36 steps, step:  0.29185E-03
 mylbfgs> Energy and RMS force=    -168.8855506        0.4008342952E-02 after     37 steps, step:  0.60152E-03
 mylbfgs> Energy and RMS force=    -168.8855567        0.4372369938E-02 after     38 steps, step:  0.52775E-03
 mylbfgs> Energy and RMS force=    -168.8855686        0.3948276153E-02 after     39 steps, step:  0.91252E-03
 energy increase:    -168.885568576676     to     -168.885565625818     decreasing step to  0.82688790E-04
 mylbfgs> Energy and RMS force=    -168.8855698        0.3579878743E-02 after     40 steps, step:  0.82689E-04
 mylbfgs> Energy and RMS force=    -168.8855751        0.2337432058E-02 after     41 steps, step:  0.53215E-03
 mylbfgs> Energy and RMS force=    -168.8855773        0.2578923118E-02 after     42 steps, step:  0.31746E-03
 mylbfgs> Energy and RMS force=    -168.8855787        0.2809864262E-02 after     43 steps, step:  0.31094E-03
 mylbfgs> Energy and RMS force=    -168.8855796        0.1222388535E-02 after     44 steps, step:  0.79263E-04
 mylbfgs> Energy and RMS force=    -168.8855802        0.1093599429E-02 after     45 steps, step:  0.93459E-04
 mylbfgs> Energy and RMS force=    -168.8855808        0.1113504097E-02 after     46 steps, step:  0.12265E-03
 mylbfgs> Energy and RMS force=    -168.8855811        0.2447941318E-02 after     47 steps, step:  0.23478E-03
 mylbfgs> Energy and RMS force=    -168.8855819        0.7289503445E-03 after     48 steps, step:  0.93597E-04
 mylbfgs> Energy and RMS force=    -168.8855821        0.6593523345E-03 after     49 steps, step:  0.57688E-04
 mylbfgs> Energy and RMS force=    -168.8855824        0.7675794100E-03 after     50 steps, step:  0.13680E-03
 energy increase:    -168.885582446211     to     -168.885582329983     decreasing step to  0.19976656E-04
 mylbfgs> Energy and RMS force=    -168.8855825        0.6669292215E-03 after     51 steps, step:  0.19977E-04
 mylbfgs> Energy and RMS force=    -168.8855828        0.6074100161E-03 after     52 steps, step:  0.15048E-03
 mylbfgs> Energy and RMS force=    -168.8855830        0.6875991727E-03 after     53 steps, step:  0.12719E-03
 energy increase:    -168.885583005890     to     -168.885582649918     decreasing step to  0.25090169E-04
 mylbfgs> Energy and RMS force=    -168.8855831        0.4812052118E-03 after     54 steps, step:  0.25090E-04
 mylbfgs> Energy and RMS force=    -168.8855832        0.3989355906E-03 after     55 steps, step:  0.11611E-03
 mylbfgs> Energy and RMS force=    -168.8855833        0.5396552786E-03 after     56 steps, step:  0.70209E-04
 mylbfgs> Energy and RMS force=    -168.8855834        0.3375508881E-03 after     57 steps, step:  0.83462E-04
 mylbfgs> Energy and RMS force=    -168.8855835        0.3300058597E-03 after     58 steps, step:  0.34995E-04
 mylbfgs> Energy and RMS force=    -168.8855836        0.3667774880E-03 after     59 steps, step:  0.65862E-04
 mylbfgs> Energy and RMS force=    -168.8855836        0.3148741608E-03 after     60 steps, step:  0.45141E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.2441194102E-03 after     61 steps, step:  0.40685E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.4668427071E-03 after     62 steps, step:  0.69987E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.2228356762E-03 after     63 steps, step:  0.15712E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.1611056533E-03 after     64 steps, step:  0.79229E-05
 mylbfgs> Energy and RMS force=    -168.8855837        0.1366818266E-03 after     65 steps, step:  0.23195E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.3123777385E-03 after     66 steps, step:  0.32566E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.1066397713E-03 after     67 steps, step:  0.51650E-05
 mylbfgs> Energy and RMS force=    -168.8855837        0.7213345951E-04 after     68 steps, step:  0.10263E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.8284768715E-04 after     69 steps, step:  0.20626E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.7825514199E-04 after     70 steps, step:  0.17356E-04
 energy increase:    -168.885583749642     to     -168.885583747203     decreasing step to  0.19845879E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.6000808354E-04 after     71 steps, step:  0.19846E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.4353155139E-04 after     72 steps, step:  0.86228E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.4125262970E-04 after     73 steps, step:  0.50012E-05
 energy increase:    -168.885583752685     to     -168.885583752282     decreasing step to  0.13809787E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3712681066E-04 after     74 steps, step:  0.13810E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3627540637E-04 after     75 steps, step:  0.10518E-04
 mylbfgs> Energy and RMS force=    -168.8855838        0.3581430119E-04 after     76 steps, step:  0.85162E-05
 energy increase:    -168.885583755359     to     -168.885583755050     decreasing step to  0.57147687E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2651124739E-04 after     77 steps, step:  0.57148E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1895914848E-04 after     78 steps, step:  0.28772E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1283217165E-04 after     79 steps, step:  0.15072E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.2808232168E-04 after     80 steps, step:  0.18520E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.7016378944E-05 after     81 steps, step:  0.50204E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.5724750209E-05 after     82 steps, step:  0.25501E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1005005017E-04 after     83 steps, step:  0.14472E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1572338981E-04 after     84 steps, step:  0.12241E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3812387929E-05 after     85 steps, step:  0.54948E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.3276432134E-05 after     86 steps, step:  0.15014E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.4202920114E-05 after     87 steps, step:  0.89892E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1122348136E-04 after     88 steps, step:  0.11110E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.5150243815E-05 after     89 steps, step:  0.46443E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2806366803E-05 after     90 steps, step:  0.59181E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2769920150E-05 after     91 steps, step:  0.39320E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.7797319712E-05 after     92 steps, step:  0.60330E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2260276512E-05 after     93 steps, step:  0.18848E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1746406137E-05 after     94 steps, step:  0.10595E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2133802954E-05 after     95 steps, step:  0.26440E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2254878707E-05 after     96 steps, step:  0.28668E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2641501476E-05 after     97 steps, step:  0.27003E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1165249695E-05 after     98 steps, step:  0.68075E-07
 mylbfgs> Energy and RMS force=    -168.8855838        0.9160792135E-06 after     99 steps, step:  0.63173E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0018300917
 mylbfgs> Final energy is   -168.88558375610259    
 Plus  side of path:                     100 steps. Energy=    -168.8855838       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.789217432047        -168.799909643549        -168.813575804938       -0.243583728908163E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.813575804951        -168.822338345246       -0.331209131986157E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.822338345253        -168.827180347056       -0.379629150087339E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.827180347060        -168.829775591845       -0.405581597979108E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.829775591847        -168.831183985439       -0.419665533914610E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.831183985440        -168.831969153841       -0.427517217937918E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.831969153842        -168.832419318713       -0.432018866657700E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.832419318713        -168.832683529525       -0.434660974777898E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.832683529525        -168.832841328331       -0.436238962837479E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.832841328331        -168.832936721695       -0.437192896481235E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.832936721695        -168.832994855839       -0.437774237917665E-01
path> energy at ts, C and D and diff=    -168.789217432047        -168.832994855839        -168.833030468779       -0.438130367322742E-01
 path> golden section - pushoff, energy, delta, step:     -168.833030468779       -0.438130367322742E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8330414        0.2124073836     after      0 steps
 energy increase:    -168.833041424805     to     -166.886638370372     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8398601        0.2322831232     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8449316        0.8945123337E-01 after      2 steps, step:  0.33821E-02
 mylbfgs> Energy and RMS force=    -168.8467844        0.7442132689E-01 after      3 steps, step:  0.28561E-02
 mylbfgs> Energy and RMS force=    -168.8494357        0.8204492806E-01 after      4 steps, step:  0.60810E-02
 mylbfgs> Energy and RMS force=    -168.8527838        0.1075140916     after      5 steps, step:  0.99573E-02
 mylbfgs> Energy and RMS force=    -168.8569785        0.1314507423     after      6 steps, step:  0.19968E-01
 mylbfgs> Energy and RMS force=    -168.8617304        0.1077133818     after      7 steps, step:  0.12427E-01
 mylbfgs> Energy and RMS force=    -168.8694431        0.1357742210     after      8 steps, step:  0.26044E-01
 mylbfgs> Energy and RMS force=    -168.8795278        0.2173560461     after      9 steps, step:  0.40317E-01
 mylbfgs> Energy and RMS force=    -168.8929236        0.2083233676     after     10 steps, step:  0.65119E-01
 mylbfgs> Energy and RMS force=    -168.9083539        0.1582770896     after     11 steps, step:  0.24050E-01
 mylbfgs> Energy and RMS force=    -168.9195312        0.1937361461     after     12 steps, step:  0.33669E-01
 mylbfgs> Energy and RMS force=    -168.9258602        0.1509677155     after     13 steps, step:  0.10106E-01
 mylbfgs> Energy and RMS force=    -168.9300837        0.1135529256     after     14 steps, step:  0.73169E-02
 mylbfgs> Energy and RMS force=    -168.9401197        0.9693390940E-01 after     15 steps, step:  0.36166E-01
 mylbfgs> Energy and RMS force=    -168.9448029        0.2098188965     after     16 steps, step:  0.35886E-01
 mylbfgs> Energy and RMS force=    -168.9508297        0.1246122417     after     17 steps, step:  0.17862E-01
 mylbfgs> Energy and RMS force=    -168.9568810        0.9277210010E-01 after     18 steps, step:  0.26705E-01
 mylbfgs> Energy and RMS force=    -168.9607158        0.1111287634     after     19 steps, step:  0.20820E-01
 mylbfgs> Energy and RMS force=    -168.9648067        0.1606437939     after     20 steps, step:  0.37965E-01
 mylbfgs> Energy and RMS force=    -168.9689137        0.7929721312E-01 after     21 steps, step:  0.50145E-02
 mylbfgs> Energy and RMS force=    -168.9721078        0.8511454643E-01 after     22 steps, step:  0.74412E-02
 mylbfgs> Energy and RMS force=    -168.9761196        0.9939367217E-01 after     23 steps, step:  0.13692E-01
 energy increase:    -168.976119597748     to     -168.974556676728     decreasing step to  0.39410459E-02
 mylbfgs> Energy and RMS force=    -168.9773812        0.9129473016E-01 after     24 steps, step:  0.39410E-02
 mylbfgs> Energy and RMS force=    -168.9831226        0.7024831336E-01 after     25 steps, step:  0.31964E-01
 mylbfgs> Energy and RMS force=    -168.9847180        0.1381658826     after     26 steps, step:  0.17816E-01
 mylbfgs> Energy and RMS force=    -168.9871236        0.4728010572E-01 after     27 steps, step:  0.45746E-02
 mylbfgs> Energy and RMS force=    -168.9876697        0.3581458576E-01 after     28 steps, step:  0.28286E-02
 mylbfgs> Energy and RMS force=    -168.9883682        0.3026717760E-01 after     29 steps, step:  0.43803E-02
 energy increase:    -168.988368207482     to     -168.988259787948     decreasing step to  0.74238049E-03
 mylbfgs> Energy and RMS force=    -168.9884797        0.2492020306E-01 after     30 steps, step:  0.74238E-03
 mylbfgs> Energy and RMS force=    -168.9889455        0.2422362675E-01 after     31 steps, step:  0.54657E-02
 mylbfgs> Energy and RMS force=    -168.9891861        0.3240489396E-01 after     32 steps, step:  0.45148E-02
 mylbfgs> Energy and RMS force=    -168.9894154        0.2247799267E-01 after     33 steps, step:  0.42979E-02
 mylbfgs> Energy and RMS force=    -168.9895488        0.1731260671E-01 after     34 steps, step:  0.10029E-02
 mylbfgs> Energy and RMS force=    -168.9897881        0.2066702474E-01 after     35 steps, step:  0.34058E-02
 mylbfgs> Energy and RMS force=    -168.9899145        0.3651838481E-01 after     36 steps, step:  0.38104E-02
 mylbfgs> Energy and RMS force=    -168.9900935        0.2144412169E-01 after     37 steps, step:  0.12434E-02
 mylbfgs> Energy and RMS force=    -168.9904161        0.2355574991E-01 after     38 steps, step:  0.47293E-02
 mylbfgs> Energy and RMS force=    -168.9906903        0.2979205526E-01 after     39 steps, step:  0.50650E-02
 mylbfgs> Energy and RMS force=    -168.9911823        0.7106102871E-01 after     40 steps, step:  0.17684E-01
 mylbfgs> Energy and RMS force=    -168.9918759        0.3445828863E-01 after     41 steps, step:  0.10739E-01
 mylbfgs> Energy and RMS force=    -168.9923096        0.2670774475E-01 after     42 steps, step:  0.50682E-02
 mylbfgs> Energy and RMS force=    -168.9928025        0.3472517756E-01 after     43 steps, step:  0.10791E-01
 energy increase:    -168.992802527980     to     -168.992704922147     decreasing step to  0.12326843E-02
 mylbfgs> Energy and RMS force=    -168.9928968        0.2936418539E-01 after     44 steps, step:  0.12327E-02
 mylbfgs> Energy and RMS force=    -168.9932853        0.2932113174E-01 after     45 steps, step:  0.78564E-02
 mylbfgs> Energy and RMS force=    -168.9935805        0.3129902333E-01 after     46 steps, step:  0.61566E-02
 energy increase:    -168.993580475268     to     -168.993561702626     decreasing step to  0.16089959E-02
 mylbfgs> Energy and RMS force=    -168.9936881        0.2981436745E-01 after     47 steps, step:  0.16090E-02
 mylbfgs> Energy and RMS force=    -168.9942796        0.2698956204E-01 after     48 steps, step:  0.14946E-01
 mylbfgs> Energy and RMS force=    -168.9946030        0.3628677377E-01 after     49 steps, step:  0.83698E-02
 mylbfgs> Energy and RMS force=    -168.9948289        0.4390479252E-01 after     50 steps, step:  0.68114E-02
 mylbfgs> Energy and RMS force=    -168.9950134        0.1875916683E-01 after     51 steps, step:  0.22501E-02
 mylbfgs> Energy and RMS force=    -168.9951120        0.1717998531E-01 after     52 steps, step:  0.12395E-02
 mylbfgs> Energy and RMS force=    -168.9952613        0.2287462954E-01 after     53 steps, step:  0.20777E-02
 mylbfgs> Energy and RMS force=    -168.9955337        0.2281493367E-01 after     54 steps, step:  0.39460E-02
 mylbfgs> Energy and RMS force=    -168.9955659        0.6446913911E-01 after     55 steps, step:  0.87592E-02
 mylbfgs> Energy and RMS force=    -168.9959392        0.1649851085E-01 after     56 steps, step:  0.10494E-02
 mylbfgs> Energy and RMS force=    -168.9960347        0.1196360914E-01 after     57 steps, step:  0.12566E-02
 mylbfgs> Energy and RMS force=    -168.9961652        0.1320393999E-01 after     58 steps, step:  0.38662E-02
 energy increase:    -168.996165193409     to     -168.996105000399     decreasing step to  0.56269720E-03
 mylbfgs> Energy and RMS force=    -168.9961888        0.1239072510E-01 after     59 steps, step:  0.56270E-03
 mylbfgs> Energy and RMS force=    -168.9963014        0.1248274655E-01 after     60 steps, step:  0.45796E-02
 mylbfgs> Energy and RMS force=    -168.9963457        0.2414715933E-01 after     61 steps, step:  0.37138E-02
 mylbfgs> Energy and RMS force=    -168.9963959        0.9494315971E-02 after     62 steps, step:  0.78193E-03
 mylbfgs> Energy and RMS force=    -168.9964062        0.5426686690E-02 after     63 steps, step:  0.76943E-03
 mylbfgs> Energy and RMS force=    -168.9964176        0.4396409391E-02 after     64 steps, step:  0.39830E-03
 mylbfgs> Energy and RMS force=    -168.9964308        0.4882520401E-02 after     65 steps, step:  0.60522E-03
 mylbfgs> Energy and RMS force=    -168.9964320        0.1511487952E-01 after     66 steps, step:  0.14613E-02
 mylbfgs> Energy and RMS force=    -168.9964495        0.4540427186E-02 after     67 steps, step:  0.19483E-03
 mylbfgs> Energy and RMS force=    -168.9964537        0.2355016957E-02 after     68 steps, step:  0.38540E-03
 mylbfgs> Energy and RMS force=    -168.9964567        0.2300940634E-02 after     69 steps, step:  0.53495E-03
 mylbfgs> Energy and RMS force=    -168.9964601        0.3270355147E-02 after     70 steps, step:  0.39676E-03
 mylbfgs> Energy and RMS force=    -168.9964614        0.3166261233E-02 after     71 steps, step:  0.42071E-03
 mylbfgs> Energy and RMS force=    -168.9964628        0.1484142063E-02 after     72 steps, step:  0.20371E-03
 mylbfgs> Energy and RMS force=    -168.9964637        0.1393574888E-02 after     73 steps, step:  0.16553E-03
 mylbfgs> Energy and RMS force=    -168.9964650        0.1609611777E-02 after     74 steps, step:  0.26826E-03
 energy increase:    -168.996465031539     to     -168.996464857472     decreasing step to  0.38798054E-04
 mylbfgs> Energy and RMS force=    -168.9964653        0.1548016764E-02 after     75 steps, step:  0.38798E-04
 mylbfgs> Energy and RMS force=    -168.9964666        0.1267516599E-02 after     76 steps, step:  0.34315E-03
 mylbfgs> Energy and RMS force=    -168.9964674        0.1716934539E-02 after     77 steps, step:  0.24945E-03
 mylbfgs> Energy and RMS force=    -168.9964676        0.2487926494E-02 after     78 steps, step:  0.21502E-03
 mylbfgs> Energy and RMS force=    -168.9964680        0.7778069318E-03 after     79 steps, step:  0.72091E-04
 mylbfgs> Energy and RMS force=    -168.9964681        0.5367920036E-03 after     80 steps, step:  0.29951E-04
 mylbfgs> Energy and RMS force=    -168.9964683        0.5649402380E-03 after     81 steps, step:  0.59584E-04
 mylbfgs> Energy and RMS force=    -168.9964685        0.3410642442E-03 after     82 steps, step:  0.66122E-04
 mylbfgs> Energy and RMS force=    -168.9964685        0.8416562053E-03 after     83 steps, step:  0.10274E-03
 mylbfgs> Energy and RMS force=    -168.9964686        0.3166595442E-03 after     84 steps, step:  0.53474E-04
 mylbfgs> Energy and RMS force=    -168.9964687        0.3149324899E-03 after     85 steps, step:  0.38653E-04
 mylbfgs> Energy and RMS force=    -168.9964688        0.4923185108E-03 after     86 steps, step:  0.10903E-03
 mylbfgs> Energy and RMS force=    -168.9964688        0.1109666010E-02 after     87 steps, step:  0.17559E-03
 mylbfgs> Energy and RMS force=    -168.9964689        0.3322035869E-03 after     88 steps, step:  0.27271E-04
 mylbfgs> Energy and RMS force=    -168.9964690        0.2947071740E-03 after     89 steps, step:  0.20502E-04
 mylbfgs> Energy and RMS force=    -168.9964690        0.3781877628E-03 after     90 steps, step:  0.53648E-04
 mylbfgs> Energy and RMS force=    -168.9964691        0.5925083851E-03 after     91 steps, step:  0.11396E-03
 mylbfgs> Energy and RMS force=    -168.9964692        0.5835093381E-03 after     92 steps, step:  0.19251E-03
 mylbfgs> Energy and RMS force=    -168.9964693        0.3718004768E-03 after     93 steps, step:  0.56473E-04
 mylbfgs> Energy and RMS force=    -168.9964694        0.3591765882E-03 after     94 steps, step:  0.67009E-04
 mylbfgs> Energy and RMS force=    -168.9964694        0.4940860417E-03 after     95 steps, step:  0.10027E-03
 mylbfgs> Energy and RMS force=    -168.9964695        0.2811857166E-03 after     96 steps, step:  0.81465E-04
 mylbfgs> Energy and RMS force=    -168.9964695        0.1791016476E-03 after     97 steps, step:  0.10160E-04
 mylbfgs> Energy and RMS force=    -168.9964695        0.1676243275E-03 after     98 steps, step:  0.24119E-04
 mylbfgs> Energy and RMS force=    -168.9964695        0.1939237124E-03 after     99 steps, step:  0.25232E-04
 mylbfgs> Energy and RMS force=    -168.9964695        0.1227815290E-03 after    100 steps, step:  0.26070E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1593668316E-03 after    101 steps, step:  0.37574E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1474092581E-03 after    102 steps, step:  0.19587E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1033053552E-03 after    103 steps, step:  0.43091E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.9576552438E-04 after    104 steps, step:  0.18931E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.2121298468E-03 after    105 steps, step:  0.21561E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.1356377387E-03 after    106 steps, step:  0.11687E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.7995165762E-04 after    107 steps, step:  0.32574E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.8090984351E-04 after    108 steps, step:  0.11694E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.3052275035E-03 after    109 steps, step:  0.47031E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.6213976157E-04 after    110 steps, step:  0.59712E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.5437529683E-04 after    111 steps, step:  0.68421E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.7050001056E-04 after    112 steps, step:  0.17098E-04
 energy increase:    -168.996469603638     to     -168.996469597612     decreasing step to  0.27058492E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.5620346985E-04 after    113 steps, step:  0.27058E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.6314965328E-04 after    114 steps, step:  0.18184E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.9871261991E-04 after    115 steps, step:  0.18393E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.6674481875E-04 after    116 steps, step:  0.17255E-04
 mylbfgs> Energy and RMS force=    -168.9964696        0.2192754117E-04 after    117 steps, step:  0.66082E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1704913551E-04 after    118 steps, step:  0.19729E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1629479754E-04 after    119 steps, step:  0.18048E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2783064823E-04 after    120 steps, step:  0.25476E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1370907385E-04 after    121 steps, step:  0.11686E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1226562122E-04 after    122 steps, step:  0.25616E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1314635083E-04 after    123 steps, step:  0.27275E-05
 energy increase:    -168.996469611974     to     -168.996469611623     decreasing step to  0.68488225E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1264217061E-04 after    124 steps, step:  0.68488E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1206804792E-04 after    125 steps, step:  0.43673E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2788085292E-04 after    126 steps, step:  0.36759E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1159014160E-04 after    127 steps, step:  0.13718E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1180394281E-04 after    128 steps, step:  0.14615E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1568817887E-04 after    129 steps, step:  0.27431E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2738322927E-04 after    130 steps, step:  0.50320E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1239646626E-04 after    131 steps, step:  0.10949E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1190321651E-04 after    132 steps, step:  0.14387E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1331494761E-04 after    133 steps, step:  0.23818E-05
 energy increase:    -168.996469612733     to     -168.996469612614     decreasing step to  0.67702311E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1215944129E-04 after    134 steps, step:  0.67702E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1205895913E-04 after    135 steps, step:  0.51078E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2154911118E-04 after    136 steps, step:  0.44649E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1060028742E-04 after    137 steps, step:  0.32701E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.8323428036E-05 after    138 steps, step:  0.54452E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1164645620E-04 after    139 steps, step:  0.21974E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1979870681E-04 after    140 steps, step:  0.37195E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.4052509666E-05 after    141 steps, step:  0.10554E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2822024598E-05 after    142 steps, step:  0.42471E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.3201862424E-05 after    143 steps, step:  0.93066E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.8656797698E-05 after    144 steps, step:  0.10029E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.2108120256E-05 after    145 steps, step:  0.31426E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1561851078E-05 after    146 steps, step:  0.10918E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2272879772E-05 after    147 steps, step:  0.31848E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.3022415433E-05 after    148 steps, step:  0.41451E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.7023743939E-05 after    149 steps, step:  0.10612E-05
 mylbfgs> Energy and RMS force=    -168.9964696        0.1378720935E-05 after    150 steps, step:  0.18874E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1165224159E-05 after    151 steps, step:  0.77380E-07
 mylbfgs> Energy and RMS force=    -168.9964696        0.1838205243E-05 after    152 steps, step:  0.24696E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.2650645107E-05 after    153 steps, step:  0.30590E-06
 mylbfgs> Energy and RMS force=    -168.9964696        0.1026109619E-05 after    154 steps, step:  0.56126E-07
 mylbfgs> Energy and RMS force=    -168.9964696        0.8063338041E-06 after    155 steps, step:  0.73914E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0015859708
 mylbfgs> Final energy is   -168.99646961315801    
 Minus side of path:                     156 steps. Energy=    -168.9964696       time=       0.01
 path> number of entries in EofS file=   257
 Frames will be dumped to points.path.xyz with probability     0.2020/    0.1290 steps on the plus/minus sides
 Transition state will be frame number     16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8855838 0.96366E-01     -168.7892174 0.20725         -168.9964696   1.370   0.816   4.902   7.752
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.996469613158013 RMS=        0.000000806333804
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
        *NEW* (Placed in 4)                                     Known (#3)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.885583756102591 RMS=        0.000000916079214
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.028497796     for      1 and      4
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.885583756102619 RMS=        0.000000916079213
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.128418748     for      2 and      4
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.885583756102591 RMS=        0.000000916079209
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.8160459217     for      3 and      4
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.466211E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.356151846226        -168.367931097285        -168.380545512343       -0.243936661175894E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.380545512353        -168.384728874721       -0.285770284954197E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384728874722        -168.383692625827       -0.285770284964144E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.383790786415        -168.384728874722       -0.285770284958744E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384728874722        -168.384756522437       -0.286046762112164E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384756522437        -168.384524638243       -0.286046762109038E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384801839929        -168.384756522437       -0.286499937036240E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384794645315        -168.384801839929       -0.286499937036524E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384801839929        -168.384793000287       -0.286499937034819E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384802190844        -168.384801839930       -0.286503446187112E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384800483641        -168.384802190845       -0.286503446189670E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.384802190845        -168.384802513102       -0.286506668764446E-01
 path> golden section + pushoff, energy, delta, step:     -168.384802513102       -0.286506668764446E-01    0.156733089760504    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.3848025        0.1531729948     after      0 steps
 energy increase:    -168.384802498872     to     -166.426488501912     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.3866416        0.1963614969     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.3909524        0.5504827071E-01 after      2 steps, step:  0.39329E-02
 mylbfgs> Energy and RMS force=    -168.3916785        0.4325201313E-01 after      3 steps, step:  0.14881E-02
 mylbfgs> Energy and RMS force=    -168.3937655        0.5958311507E-01 after      4 steps, step:  0.74875E-02
 mylbfgs> Energy and RMS force=    -168.3952956        0.1043366006     after      5 steps, step:  0.86771E-02
 mylbfgs> Energy and RMS force=    -168.3973634        0.7853389169E-01 after      6 steps, step:  0.82857E-02
 mylbfgs> Energy and RMS force=    -168.4013189        0.7868379873E-01 after      7 steps, step:  0.21379E-01
 mylbfgs> Energy and RMS force=    -168.4050627        0.1366779100     after      8 steps, step:  0.26525E-01
 mylbfgs> Energy and RMS force=    -168.4099425        0.1214635560     after      9 steps, step:  0.20684E-01
 mylbfgs> Energy and RMS force=    -168.4226305        0.2020780001     after     10 steps, step:  0.69182E-01
 mylbfgs> Energy and RMS force=    -168.4306573        0.3581067332     after     11 steps, step:  0.55984E-01
 mylbfgs> Energy and RMS force=    -168.4458498        0.2087607678     after     12 steps, step:  0.13406E-01
 mylbfgs> Energy and RMS force=    -168.4610959        0.2063203910     after     13 steps, step:  0.36723E-01
 mylbfgs> Energy and RMS force=    -168.4785254        0.2362207942     after     14 steps, step:  0.36282E-01
 mylbfgs> Energy and RMS force=    -168.5141388        0.3926084562     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.5485184        0.4033053040     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.6066121        0.4572804300     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.6656373        0.8500882815     after     18 steps, step:  0.87807E-01
 mylbfgs> Energy and RMS force=    -168.7315151        0.4941825891     after     19 steps, step:  0.39100E-01
 mylbfgs> Energy and RMS force=    -168.8114861        0.4889582352     after     20 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9138895        0.5289283331     after     21 steps, step:  0.84019E-01
 mylbfgs> Energy and RMS force=    -169.0110679        0.6737451939     after     22 steps, step:  0.60818E-01
 mylbfgs> Energy and RMS force=    -169.1062705        0.3894516267     after     23 steps, step:  0.48479E-01
 mylbfgs> Energy and RMS force=    -169.1579625        0.3333771139     after     24 steps, step:  0.27671E-01
 mylbfgs> Energy and RMS force=    -169.1974497        0.3713544133     after     25 steps, step:  0.55021E-01
 mylbfgs> Energy and RMS force=    -169.2424859        0.4305878016     after     26 steps, step:  0.42802E-01
 mylbfgs> Energy and RMS force=    -169.2808483        0.2973643810     after     27 steps, step:  0.19538E-01
 mylbfgs> Energy and RMS force=    -169.3275457        0.3023977684     after     28 steps, step:  0.50100E-01
 mylbfgs> Energy and RMS force=    -169.3567911        0.4226735663     after     29 steps, step:  0.47891E-01
 mylbfgs> Energy and RMS force=    -169.3826186        0.2198080828     after     30 steps, step:  0.15545E-01
 mylbfgs> Energy and RMS force=    -169.4023165        0.1806853313     after     31 steps, step:  0.21436E-01
 mylbfgs> Energy and RMS force=    -169.4162941        0.1714442446     after     32 steps, step:  0.20824E-01
 mylbfgs> Energy and RMS force=    -169.4236080        0.3090493351     after     33 steps, step:  0.34252E-01
 mylbfgs> Energy and RMS force=    -169.4343633        0.1111488703     after     34 steps, step:  0.64009E-02
 mylbfgs> Energy and RMS force=    -169.4380844        0.9160614804E-01 after     35 steps, step:  0.51961E-02
 mylbfgs> Energy and RMS force=    -169.4440439        0.1158363038     after     36 steps, step:  0.13780E-01
 mylbfgs> Energy and RMS force=    -169.4471903        0.2497991512     after     37 steps, step:  0.26284E-01
 mylbfgs> Energy and RMS force=    -169.4533226        0.1013988998     after     38 steps, step:  0.49089E-02
 mylbfgs> Energy and RMS force=    -169.4568417        0.8367687773E-01 after     39 steps, step:  0.90421E-02
 mylbfgs> Energy and RMS force=    -169.4608726        0.1073542737     after     40 steps, step:  0.15558E-01
 mylbfgs> Energy and RMS force=    -169.4676875        0.1248540431     after     41 steps, step:  0.25139E-01
 energy increase:    -169.467687480166     to     -169.462730225789     decreasing step to  0.39406681E-02
 mylbfgs> Energy and RMS force=    -169.4690125        0.1115305437     after     42 steps, step:  0.39407E-02
 mylbfgs> Energy and RMS force=    -169.4744192        0.7271162817E-01 after     43 steps, step:  0.22369E-01
 mylbfgs> Energy and RMS force=    -169.4771111        0.9881186186E-01 after     44 steps, step:  0.11039E-01
 mylbfgs> Energy and RMS force=    -169.4799017        0.6921788583E-01 after     45 steps, step:  0.12408E-01
 mylbfgs> Energy and RMS force=    -169.4811736        0.5614332726E-01 after     46 steps, step:  0.44594E-02
 mylbfgs> Energy and RMS force=    -169.4827686        0.5010385564E-01 after     47 steps, step:  0.70477E-02
 mylbfgs> Energy and RMS force=    -169.4839217        0.5541410203E-01 after     48 steps, step:  0.75634E-02
 mylbfgs> Energy and RMS force=    -169.4851516        0.4033517359E-01 after     49 steps, step:  0.78988E-02
 mylbfgs> Energy and RMS force=    -169.4864659        0.5885620114E-01 after     50 steps, step:  0.14443E-01
 mylbfgs> Energy and RMS force=    -169.4869718        0.7126718264E-01 after     51 steps, step:  0.96528E-02
 mylbfgs> Energy and RMS force=    -169.4874849        0.2705171312E-01 after     52 steps, step:  0.31297E-02
 mylbfgs> Energy and RMS force=    -169.4876797        0.1782774530E-01 after     53 steps, step:  0.14366E-02
 mylbfgs> Energy and RMS force=    -169.4878551        0.1662779482E-01 after     54 steps, step:  0.21377E-02
 mylbfgs> Energy and RMS force=    -169.4879518        0.4520883955E-01 after     55 steps, step:  0.37059E-02
 mylbfgs> Energy and RMS force=    -169.4881707        0.1260668404E-01 after     56 steps, step:  0.21452E-02
 mylbfgs> Energy and RMS force=    -169.4882315        0.1137421496E-01 after     57 steps, step:  0.88225E-03
 mylbfgs> Energy and RMS force=    -169.4883355        0.1294748730E-01 after     58 steps, step:  0.22540E-02
 energy increase:    -169.488335501581     to     -169.488313712688     decreasing step to  0.37648512E-03
 mylbfgs> Energy and RMS force=    -169.4883555        0.1099447600E-01 after     59 steps, step:  0.37649E-03
 mylbfgs> Energy and RMS force=    -169.4884515        0.1032797402E-01 after     60 steps, step:  0.29953E-02
 mylbfgs> Energy and RMS force=    -169.4885064        0.1875095882E-01 after     61 steps, step:  0.25746E-02
 mylbfgs> Energy and RMS force=    -169.4885740        0.8072536973E-02 after     62 steps, step:  0.20427E-02
 mylbfgs> Energy and RMS force=    -169.4885983        0.6450870649E-02 after     63 steps, step:  0.55262E-03
 mylbfgs> Energy and RMS force=    -169.4886204        0.1122540710E-01 after     64 steps, step:  0.11192E-02
 mylbfgs> Energy and RMS force=    -169.4886437        0.7492399133E-02 after     65 steps, step:  0.69033E-03
 mylbfgs> Energy and RMS force=    -169.4886634        0.7669521768E-02 after     66 steps, step:  0.67432E-03
 mylbfgs> Energy and RMS force=    -169.4887069        0.9388173206E-02 after     67 steps, step:  0.23002E-02
 energy increase:    -169.488706900124     to     -169.488659446055     decreasing step to  0.38675104E-03
 mylbfgs> Energy and RMS force=    -169.4887158        0.8050010635E-02 after     68 steps, step:  0.38675E-03
 mylbfgs> Energy and RMS force=    -169.4887484        0.7446664458E-02 after     69 steps, step:  0.22136E-02
 mylbfgs> Energy and RMS force=    -169.4887761        0.8472997368E-02 after     70 steps, step:  0.21698E-02
 energy increase:    -169.488776117266     to     -169.488602592900     decreasing step to  0.49294703E-03
 mylbfgs> Energy and RMS force=    -169.4887869        0.6689281289E-02 after     71 steps, step:  0.49295E-03
 mylbfgs> Energy and RMS force=    -169.4888101        0.5241089410E-02 after     72 steps, step:  0.18555E-02
 mylbfgs> Energy and RMS force=    -169.4888247        0.7066163300E-02 after     73 steps, step:  0.12167E-02
 mylbfgs> Energy and RMS force=    -169.4888261        0.1172322672E-01 after     74 steps, step:  0.10068E-02
 mylbfgs> Energy and RMS force=    -169.4888385        0.2944851748E-02 after     75 steps, step:  0.47179E-03
 mylbfgs> Energy and RMS force=    -169.4888404        0.2458982771E-02 after     76 steps, step:  0.13785E-03
 mylbfgs> Energy and RMS force=    -169.4888450        0.2803545123E-02 after     77 steps, step:  0.44284E-03
 mylbfgs> Energy and RMS force=    -169.4888470        0.5056828989E-02 after     78 steps, step:  0.40075E-03
 mylbfgs> Energy and RMS force=    -169.4888495        0.1458920526E-02 after     79 steps, step:  0.13741E-03
 mylbfgs> Energy and RMS force=    -169.4888504        0.1458737510E-02 after     80 steps, step:  0.11716E-03
 mylbfgs> Energy and RMS force=    -169.4888517        0.1797034968E-02 after     81 steps, step:  0.24024E-03
 mylbfgs> Energy and RMS force=    -169.4888527        0.2457399490E-02 after     82 steps, step:  0.28778E-03
 mylbfgs> Energy and RMS force=    -169.4888538        0.1757025401E-02 after     83 steps, step:  0.29890E-03
 mylbfgs> Energy and RMS force=    -169.4888543        0.1028228940E-02 after     84 steps, step:  0.75208E-04
 mylbfgs> Energy and RMS force=    -169.4888547        0.8549820391E-03 after     85 steps, step:  0.93240E-04
 mylbfgs> Energy and RMS force=    -169.4888552        0.9226408131E-03 after     86 steps, step:  0.16431E-03
 energy increase:    -169.488855168312     to     -169.488855154194     decreasing step to  0.23927679E-04
 mylbfgs> Energy and RMS force=    -169.4888553        0.7424380045E-03 after     87 steps, step:  0.23928E-04
 mylbfgs> Energy and RMS force=    -169.4888556        0.5558071987E-03 after     88 steps, step:  0.16789E-03
 mylbfgs> Energy and RMS force=    -169.4888557        0.9174786301E-03 after     89 steps, step:  0.10041E-03
 mylbfgs> Energy and RMS force=    -169.4888560        0.7393617296E-03 after     90 steps, step:  0.10869E-03
 mylbfgs> Energy and RMS force=    -169.4888563        0.9015077197E-03 after     91 steps, step:  0.23472E-03
 mylbfgs> Energy and RMS force=    -169.4888564        0.1178016908E-02 after     92 steps, step:  0.16462E-03
 mylbfgs> Energy and RMS force=    -169.4888565        0.4723886942E-03 after     93 steps, step:  0.56257E-04
 mylbfgs> Energy and RMS force=    -169.4888566        0.4029878832E-03 after     94 steps, step:  0.30548E-04
 mylbfgs> Energy and RMS force=    -169.4888567        0.5123540040E-03 after     95 steps, step:  0.70871E-04
 mylbfgs> Energy and RMS force=    -169.4888567        0.1297093535E-02 after     96 steps, step:  0.11813E-03
 mylbfgs> Energy and RMS force=    -169.4888569        0.3183733232E-03 after     97 steps, step:  0.39280E-04
 mylbfgs> Energy and RMS force=    -169.4888569        0.2630859641E-03 after     98 steps, step:  0.29996E-04
 mylbfgs> Energy and RMS force=    -169.4888570        0.3820980086E-03 after     99 steps, step:  0.73807E-04
 mylbfgs> Energy and RMS force=    -169.4888570        0.4705377089E-03 after    100 steps, step:  0.60827E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.2345240521E-03 after    101 steps, step:  0.31797E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1725704667E-03 after    102 steps, step:  0.17646E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1854367514E-03 after    103 steps, step:  0.22045E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.2528542912E-03 after    104 steps, step:  0.38297E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1098647294E-03 after    105 steps, step:  0.18499E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.9753299400E-04 after    106 steps, step:  0.11789E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1260233780E-03 after    107 steps, step:  0.14626E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.9597786338E-04 after    108 steps, step:  0.13384E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.7077521851E-04 after    109 steps, step:  0.53633E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.7773357801E-04 after    110 steps, step:  0.16529E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1007841000E-03 after    111 steps, step:  0.96259E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.6206200054E-04 after    112 steps, step:  0.27806E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3576038557E-04 after    113 steps, step:  0.90994E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3994319550E-04 after    114 steps, step:  0.45915E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3688319242E-04 after    115 steps, step:  0.11871E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.6975734491E-04 after    116 steps, step:  0.10374E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.3150133575E-04 after    117 steps, step:  0.22559E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2281511550E-04 after    118 steps, step:  0.23953E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2489626905E-04 after    119 steps, step:  0.27899E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.5315694096E-04 after    120 steps, step:  0.72623E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1744518961E-04 after    121 steps, step:  0.11829E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1327795519E-04 after    122 steps, step:  0.78035E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1250666215E-04 after    123 steps, step:  0.20696E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.5423778866E-04 after    124 steps, step:  0.71965E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1271307954E-04 after    125 steps, step:  0.17902E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.7928289382E-05 after    126 steps, step:  0.52326E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.9062613765E-05 after    127 steps, step:  0.14737E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1004260941E-04 after    128 steps, step:  0.99325E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.2392433214E-04 after    129 steps, step:  0.17913E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.5661263328E-05 after    130 steps, step:  0.58116E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.4725875558E-05 after    131 steps, step:  0.21107E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.5465503419E-05 after    132 steps, step:  0.84162E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.9804373949E-05 after    133 steps, step:  0.10536E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3195612444E-05 after    134 steps, step:  0.57436E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.2572472273E-05 after    135 steps, step:  0.38111E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.3287513127E-05 after    136 steps, step:  0.57165E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.6393656090E-05 after    137 steps, step:  0.82106E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.2441167906E-05 after    138 steps, step:  0.19525E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1374826313E-05 after    139 steps, step:  0.21235E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1330120418E-05 after    140 steps, step:  0.11903E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.6489984982E-05 after    141 steps, step:  0.40112E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1161858507E-05 after    142 steps, step:  0.98317E-07
 mylbfgs> Energy and RMS force=    -169.4888571        0.8356640232E-06 after    143 steps, step:  0.38668E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0013747125
 mylbfgs> Final energy is   -169.48885713557161    
 Plus  side of path:                     144 steps. Energy=    -169.4888571       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.356151846226        -168.369624217598        -168.389355894466       -0.332040482397531E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.389355894486        -168.404104930934       -0.479530847085528E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.404104930948        -168.413618421664       -0.574665754377861E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.413618421672        -168.419500447209       -0.633486009835167E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.419500447215        -168.423100021956       -0.669481757305732E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.423100021960        -168.425302258960       -0.691504127342455E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.425302258962        -168.426652663546       -0.705008173206636E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.426652663548        -168.427482695672       -0.713308494457578E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.427482695672        -168.427993823458       -0.718419772326513E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.427993823459        -168.428308979573       -0.721571333475026E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.428308979573        -168.428503468249       -0.723516220237173E-01
path> energy at ts, C and D and diff=    -168.356151846226        -168.428503468250        -168.428623557115       -0.724717108896300E-01
 path> golden section - pushoff, energy, delta, step:     -168.428623557115       -0.724717108896300E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4286606        0.2559380487     after      0 steps
 energy increase:    -168.428660649217     to     -166.781840249183     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4439201        0.1394180454     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4498087        0.1231993709     after      2 steps, step:  0.63065E-02
 mylbfgs> Energy and RMS force=    -168.4591492        0.1451201849     after      3 steps, step:  0.12918E-01
 mylbfgs> Energy and RMS force=    -168.4777808        0.2746880859     after      4 steps, step:  0.32861E-01
 mylbfgs> Energy and RMS force=    -168.5138380        0.3738269883     after      5 steps, step:  0.62725E-01
 mylbfgs> Energy and RMS force=    -168.5648875        0.5454642809     after      6 steps, step:  0.10000    
 energy increase:    -168.564887464884     to     -168.553378292428     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.5749233        0.5438737532     after      7 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.6817436        0.4730538592     after      8 steps, step:  0.10000    
 energy increase:    -168.681743569704     to     -168.583670148086     decreasing step to  0.81335128E-02
 mylbfgs> Energy and RMS force=    -168.7054144        0.4146542816     after      9 steps, step:  0.81335E-02
 mylbfgs> Energy and RMS force=    -168.7563087        0.2652085353     after     10 steps, step:  0.26970E-01
 mylbfgs> Energy and RMS force=    -168.7672382        0.2087821763     after     11 steps, step:  0.14815E-01
 mylbfgs> Energy and RMS force=    -168.7739541        0.1228746030     after     12 steps, step:  0.54173E-02
 mylbfgs> Energy and RMS force=    -168.7836799        0.1225064082     after     13 steps, step:  0.14749E-01
 mylbfgs> Energy and RMS force=    -168.7895383        0.1257653475     after     14 steps, step:  0.11794E-01
 mylbfgs> Energy and RMS force=    -168.7987397        0.1966709681     after     15 steps, step:  0.29576E-01
 mylbfgs> Energy and RMS force=    -168.8070951        0.1879213346     after     16 steps, step:  0.32327E-01
 mylbfgs> Energy and RMS force=    -168.8150652        0.1239429837     after     17 steps, step:  0.99032E-02
 mylbfgs> Energy and RMS force=    -168.8268392        0.1356377813     after     18 steps, step:  0.29782E-01
 mylbfgs> Energy and RMS force=    -168.8377776        0.2018215773     after     19 steps, step:  0.37479E-01
 mylbfgs> Energy and RMS force=    -168.8489117        0.1606497374     after     20 steps, step:  0.54143E-01
 mylbfgs> Energy and RMS force=    -168.8563927        0.1497144038     after     21 steps, step:  0.16872E-01
 mylbfgs> Energy and RMS force=    -168.8619997        0.9890769298E-01 after     22 steps, step:  0.86255E-02
 mylbfgs> Energy and RMS force=    -168.8675721        0.8911392845E-01 after     23 steps, step:  0.15297E-01
 mylbfgs> Energy and RMS force=    -168.8717392        0.1708362443     after     24 steps, step:  0.29854E-01
 mylbfgs> Energy and RMS force=    -168.8753388        0.7527251849E-01 after     25 steps, step:  0.63376E-02
 mylbfgs> Energy and RMS force=    -168.8764535        0.5116214331E-01 after     26 steps, step:  0.25462E-02
 mylbfgs> Energy and RMS force=    -168.8778425        0.3894767528E-01 after     27 steps, step:  0.57449E-02
 mylbfgs> Energy and RMS force=    -168.8785028        0.9627449967E-01 after     28 steps, step:  0.11050E-01
 mylbfgs> Energy and RMS force=    -168.8794315        0.3998863485E-01 after     29 steps, step:  0.32616E-02
 mylbfgs> Energy and RMS force=    -168.8797950        0.2868856841E-01 after     30 steps, step:  0.27821E-02
 mylbfgs> Energy and RMS force=    -168.8801496        0.2863761690E-01 after     31 steps, step:  0.38788E-02
 mylbfgs> Energy and RMS force=    -168.8807696        0.3155321829E-01 after     32 steps, step:  0.58106E-02
 energy increase:    -168.880769627194     to     -168.880737580770     decreasing step to  0.12959905E-02
 mylbfgs> Energy and RMS force=    -168.8809420        0.2923942819E-01 after     33 steps, step:  0.12960E-02
 mylbfgs> Energy and RMS force=    -168.8819389        0.3470465908E-01 after     34 steps, step:  0.10841E-01
 mylbfgs> Energy and RMS force=    -168.8825784        0.6513218197E-01 after     35 steps, step:  0.11012E-01
 mylbfgs> Energy and RMS force=    -168.8834973        0.2950555183E-01 after     36 steps, step:  0.92106E-02
 mylbfgs> Energy and RMS force=    -168.8839256        0.2342781294E-01 after     37 steps, step:  0.33353E-02
 mylbfgs> Energy and RMS force=    -168.8842757        0.3365639495E-01 after     38 steps, step:  0.47774E-02
 mylbfgs> Energy and RMS force=    -168.8846427        0.2986801192E-01 after     39 steps, step:  0.45571E-02
 mylbfgs> Energy and RMS force=    -168.8849142        0.2153261154E-01 after     40 steps, step:  0.24704E-02
 mylbfgs> Energy and RMS force=    -168.8851827        0.2757785257E-01 after     41 steps, step:  0.57920E-02
 mylbfgs> Energy and RMS force=    -168.8852961        0.2560676281E-01 after     42 steps, step:  0.26705E-02
 mylbfgs> Energy and RMS force=    -168.8853722        0.1180680658E-01 after     43 steps, step:  0.74901E-03
 mylbfgs> Energy and RMS force=    -168.8854239        0.8272866102E-02 after     44 steps, step:  0.75277E-03
 mylbfgs> Energy and RMS force=    -168.8854675        0.9453119125E-02 after     45 steps, step:  0.12227E-02
 energy increase:    -168.885467474924     to     -168.885466902984     decreasing step to  0.24958008E-03
 mylbfgs> Energy and RMS force=    -168.8854787        0.8744884300E-02 after     46 steps, step:  0.24958E-03
 mylbfgs> Energy and RMS force=    -168.8855357        0.6065450708E-02 after     47 steps, step:  0.23978E-02
 mylbfgs> Energy and RMS force=    -168.8855527        0.1143788563E-01 after     48 steps, step:  0.12693E-02
 mylbfgs> Energy and RMS force=    -168.8855648        0.6663983109E-02 after     49 steps, step:  0.56666E-03
 mylbfgs> Energy and RMS force=    -168.8855693        0.2696048361E-02 after     50 steps, step:  0.24447E-03
 mylbfgs> Energy and RMS force=    -168.8855714        0.2208955013E-02 after     51 steps, step:  0.97306E-04
 mylbfgs> Energy and RMS force=    -168.8855755        0.2692300037E-02 after     52 steps, step:  0.32019E-03
 mylbfgs> Energy and RMS force=    -168.8855781        0.3501080955E-02 after     53 steps, step:  0.38802E-03
 mylbfgs> Energy and RMS force=    -168.8855799        0.1859696013E-02 after     54 steps, step:  0.39259E-03
 mylbfgs> Energy and RMS force=    -168.8855807        0.1170323921E-02 after     55 steps, step:  0.70610E-04
 mylbfgs> Energy and RMS force=    -168.8855817        0.1016509351E-02 after     56 steps, step:  0.19957E-03
 mylbfgs> Energy and RMS force=    -168.8855823        0.1141604673E-02 after     57 steps, step:  0.17047E-03
 mylbfgs> Energy and RMS force=    -168.8855828        0.8537098298E-03 after     58 steps, step:  0.19247E-03
 mylbfgs> Energy and RMS force=    -168.8855831        0.6527866761E-03 after     59 steps, step:  0.88116E-04
 mylbfgs> Energy and RMS force=    -168.8855833        0.9290555381E-03 after     60 steps, step:  0.14736E-03
 mylbfgs> Energy and RMS force=    -168.8855834        0.4620614657E-03 after     61 steps, step:  0.37266E-04
 mylbfgs> Energy and RMS force=    -168.8855834        0.3671662481E-03 after     62 steps, step:  0.18247E-04
 mylbfgs> Energy and RMS force=    -168.8855835        0.3626478129E-03 after     63 steps, step:  0.63133E-04
 mylbfgs> Energy and RMS force=    -168.8855836        0.9041151220E-03 after     64 steps, step:  0.96488E-04
 mylbfgs> Energy and RMS force=    -168.8855836        0.2899792551E-03 after     65 steps, step:  0.18884E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.1821666598E-03 after     66 steps, step:  0.21956E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.2060038073E-03 after     67 steps, step:  0.40966E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.2111632734E-03 after     68 steps, step:  0.35039E-04
 energy increase:    -168.885583706006     to     -168.885583703271     decreasing step to  0.58127083E-05
 mylbfgs> Energy and RMS force=    -168.8855837        0.1758039131E-03 after     69 steps, step:  0.58127E-05
 mylbfgs> Energy and RMS force=    -168.8855837        0.1221172177E-03 after     70 steps, step:  0.34577E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.1642937389E-03 after     71 steps, step:  0.19014E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.8680915471E-04 after     72 steps, step:  0.23811E-04
 mylbfgs> Energy and RMS force=    -168.8855837        0.6691861424E-04 after     73 steps, step:  0.76512E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1159045075E-03 after     74 steps, step:  0.10165E-04
 mylbfgs> Energy and RMS force=    -168.8855838        0.3669276928E-04 after     75 steps, step:  0.26205E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3132484935E-04 after     76 steps, step:  0.15834E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.4019872863E-04 after     77 steps, step:  0.58442E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.9949647516E-04 after     78 steps, step:  0.89884E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3800433182E-04 after     79 steps, step:  0.25434E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.2275642664E-04 after     80 steps, step:  0.30976E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.2233170232E-04 after     81 steps, step:  0.38824E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.3247174206E-04 after     82 steps, step:  0.40586E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.2209550804E-04 after     83 steps, step:  0.31110E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1124785161E-04 after     84 steps, step:  0.10446E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.8546779491E-05 after     85 steps, step:  0.89917E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1218766449E-04 after     86 steps, step:  0.13993E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1026197330E-04 after     87 steps, step:  0.16238E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.7616757827E-05 after     88 steps, step:  0.91227E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.9402588600E-05 after     89 steps, step:  0.29876E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1654107182E-04 after     90 steps, step:  0.20087E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.6841751420E-05 after     91 steps, step:  0.39368E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.5116189071E-05 after     92 steps, step:  0.46566E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.7163203546E-05 after     93 steps, step:  0.83425E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1045115575E-04 after     94 steps, step:  0.14866E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.1444633682E-04 after     95 steps, step:  0.24608E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.4801892166E-05 after     96 steps, step:  0.36755E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.4082617760E-05 after     97 steps, step:  0.29718E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.3890030879E-05 after     98 steps, step:  0.56261E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.9557634501E-05 after     99 steps, step:  0.10037E-05
 mylbfgs> Energy and RMS force=    -168.8855838        0.2528258403E-05 after    100 steps, step:  0.16421E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1844308147E-05 after    101 steps, step:  0.16284E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.2014217943E-05 after    102 steps, step:  0.35814E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.4877459632E-05 after    103 steps, step:  0.43847E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.1321261412E-05 after    104 steps, step:  0.10776E-06
 mylbfgs> Energy and RMS force=    -168.8855838        0.8705668598E-06 after    105 steps, step:  0.45323E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014706980
 mylbfgs> Final energy is   -168.88558375610475    
 Minus side of path:                     106 steps. Energy=    -168.8855838       time=       0.01
 path> number of entries in EofS file=   251
 Frames will be dumped to points.path.xyz with probability     0.1399/    0.1905 steps on the plus/minus sides
 Transition state will be frame number     21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4888571  1.1327         -168.3561518 0.52943         -168.8855838   2.770   1.475   4.138   9.183
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.885583756104751 RMS=        0.000000870566860
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
        *NEW* (Placed in 5)                                     Known (#4)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.488857135571607 RMS=        0.000000835664023
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.378543610     for      1 and      5
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.488857135571635 RMS=        0.000000835664027
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.120516310     for      2 and      5
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.488857135571607 RMS=        0.000000835664027
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.647871635     for      3 and      5
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.488857135571635 RMS=        0.000000835664027
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.474505598     for      4 and      5
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.300108E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.476374235461        -169.481958151223        -169.481838379887       -0.558391576211648E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.479091587878        -169.481958151220       -0.558391575822270E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.481958151222        -169.483111725502       -0.673749004076285E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483111725503        -169.483225895458       -0.685165999692572E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483225895458        -169.482962728890       -0.685165999644255E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483252813441        -169.483225895458       -0.687857797927904E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483223993546        -169.483252813441       -0.687857797927904E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483252813441        -169.483253714981       -0.687947951956858E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483253714981        -169.483247469062       -0.687947951951173E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483254951244        -169.483253714981       -0.688071578284166E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483254732466        -169.483254951244       -0.688071578284166E-02
path> energy at ts, C and D and diff=    -169.476374235461        -169.483254951244        -169.483254712459       -0.688071578281324E-02
 path> golden section + pushoff, energy, delta, step:     -169.483254951244       -0.688071578281324E-02    0.102247247746667    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4832550        0.6465338986E-01 after      0 steps
 energy increase:    -169.483254967071     to     -169.227173981935     decreasing step to  0.47652693E-02
 mylbfgs> Energy and RMS force=    -169.4836267        0.1048117100     after      1 steps, step:  0.47653E-02
 mylbfgs> Energy and RMS force=    -169.4846929        0.3178974737E-01 after      2 steps, step:  0.16632E-02
 mylbfgs> Energy and RMS force=    -169.4849212        0.2293771856E-01 after      3 steps, step:  0.92153E-03
 mylbfgs> Energy and RMS force=    -169.4852610        0.2665070991E-01 after      4 steps, step:  0.25414E-02
 mylbfgs> Energy and RMS force=    -169.4854131        0.4309301524E-01 after      5 steps, step:  0.27713E-02
 mylbfgs> Energy and RMS force=    -169.4855879        0.1872494544E-01 after      6 steps, step:  0.89552E-03
 mylbfgs> Energy and RMS force=    -169.4856947        0.1630578200E-01 after      7 steps, step:  0.11042E-02
 mylbfgs> Energy and RMS force=    -169.4858176        0.2241752728E-01 after      8 steps, step:  0.16574E-02
 mylbfgs> Energy and RMS force=    -169.4860897        0.3031064678E-01 after      9 steps, step:  0.40818E-02
 mylbfgs> Energy and RMS force=    -169.4864563        0.5340765921E-01 after     10 steps, step:  0.84834E-02
 mylbfgs> Energy and RMS force=    -169.4868997        0.3358938405E-01 after     11 steps, step:  0.88286E-02
 mylbfgs> Energy and RMS force=    -169.4872632        0.2306865466E-01 after     12 steps, step:  0.38920E-02
 mylbfgs> Energy and RMS force=    -169.4877303        0.2572646238E-01 after     13 steps, step:  0.76393E-02
 mylbfgs> Energy and RMS force=    -169.4879303        0.5199865483E-01 after     14 steps, step:  0.10357E-01
 mylbfgs> Energy and RMS force=    -169.4882698        0.2309504922E-01 after     15 steps, step:  0.14938E-02
 mylbfgs> Energy and RMS force=    -169.4884457        0.1381212836E-01 after     16 steps, step:  0.16917E-02
 mylbfgs> Energy and RMS force=    -169.4885551        0.1381858442E-01 after     17 steps, step:  0.27392E-02
 energy increase:    -169.488555067286     to     -169.488455537171     decreasing step to  0.54352124E-03
 mylbfgs> Energy and RMS force=    -169.4885839        0.1126285514E-01 after     18 steps, step:  0.54352E-03
 mylbfgs> Energy and RMS force=    -169.4886905        0.9836085455E-02 after     19 steps, step:  0.40703E-02
 mylbfgs> Energy and RMS force=    -169.4887063        0.2248579835E-01 after     20 steps, step:  0.26825E-02
 mylbfgs> Energy and RMS force=    -169.4887596        0.7203486459E-02 after     21 steps, step:  0.47534E-03
 mylbfgs> Energy and RMS force=    -169.4887764        0.5606383696E-02 after     22 steps, step:  0.42906E-03
 mylbfgs> Energy and RMS force=    -169.4887969        0.6130679776E-02 after     23 steps, step:  0.78512E-03
 energy increase:    -169.488796890951     to     -169.488787410077     decreasing step to  0.16081296E-03
 mylbfgs> Energy and RMS force=    -169.4888018        0.5638322301E-02 after     24 steps, step:  0.16081E-03
 mylbfgs> Energy and RMS force=    -169.4888264        0.4896959588E-02 after     25 steps, step:  0.14197E-02
 mylbfgs> Energy and RMS force=    -169.4888339        0.1099599589E-01 after     26 steps, step:  0.11996E-02
 mylbfgs> Energy and RMS force=    -169.4888458        0.3146132825E-02 after     27 steps, step:  0.31562E-03
 mylbfgs> Energy and RMS force=    -169.4888474        0.2131623414E-02 after     28 steps, step:  0.13954E-03
 mylbfgs> Energy and RMS force=    -169.4888500        0.1672341624E-02 after     29 steps, step:  0.21493E-03
 mylbfgs> Energy and RMS force=    -169.4888506        0.5352967080E-02 after     30 steps, step:  0.47570E-03
 mylbfgs> Energy and RMS force=    -169.4888530        0.1730300427E-02 after     31 steps, step:  0.95822E-04
 mylbfgs> Energy and RMS force=    -169.4888538        0.1071107662E-02 after     32 steps, step:  0.17530E-03
 mylbfgs> Energy and RMS force=    -169.4888544        0.9953600323E-03 after     33 steps, step:  0.21550E-03
 mylbfgs> Energy and RMS force=    -169.4888552        0.1303466394E-02 after     34 steps, step:  0.19592E-03
 energy increase:    -169.488855237929     to     -169.488855108364     decreasing step to  0.20287680E-04
 mylbfgs> Energy and RMS force=    -169.4888553        0.1010378235E-02 after     35 steps, step:  0.20288E-04
 mylbfgs> Energy and RMS force=    -169.4888557        0.7568780017E-03 after     36 steps, step:  0.97647E-04
 mylbfgs> Energy and RMS force=    -169.4888559        0.8209016787E-03 after     37 steps, step:  0.68131E-04
 mylbfgs> Energy and RMS force=    -169.4888561        0.1800611629E-02 after     38 steps, step:  0.19051E-03
 mylbfgs> Energy and RMS force=    -169.4888564        0.6927634375E-03 after     39 steps, step:  0.87458E-04
 mylbfgs> Energy and RMS force=    -169.4888565        0.4788713054E-03 after     40 steps, step:  0.28882E-04
 mylbfgs> Energy and RMS force=    -169.4888567        0.3419245765E-03 after     41 steps, step:  0.66742E-04
 mylbfgs> Energy and RMS force=    -169.4888567        0.1453865585E-02 after     42 steps, step:  0.15811E-03
 mylbfgs> Energy and RMS force=    -169.4888569        0.4500440854E-03 after     43 steps, step:  0.18357E-04
 mylbfgs> Energy and RMS force=    -169.4888569        0.2462915110E-03 after     44 steps, step:  0.35412E-04
 mylbfgs> Energy and RMS force=    -169.4888569        0.2721963826E-03 after     45 steps, step:  0.50565E-04
 mylbfgs> Energy and RMS force=    -169.4888570        0.2967598640E-03 after     46 steps, step:  0.50624E-04
 energy increase:    -169.488856995707     to     -169.488856989796     decreasing step to  0.88021027E-05
 mylbfgs> Energy and RMS force=    -169.4888570        0.2773847516E-03 after     47 steps, step:  0.88021E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2204079878E-03 after     48 steps, step:  0.68906E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.4118712551E-03 after     49 steps, step:  0.50065E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1378280619E-03 after     50 steps, step:  0.21297E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1080499455E-03 after     51 steps, step:  0.98337E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1096053013E-03 after     52 steps, step:  0.12258E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.1549415177E-03 after     53 steps, step:  0.12381E-04
 mylbfgs> Energy and RMS force=    -169.4888571        0.5391133931E-04 after     54 steps, step:  0.33938E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.4053024705E-04 after     55 steps, step:  0.21866E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.5022010962E-04 after     56 steps, step:  0.51455E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1050702855E-03 after     57 steps, step:  0.88447E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3761834767E-04 after     58 steps, step:  0.29452E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2922958341E-04 after     59 steps, step:  0.24321E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3411066615E-04 after     60 steps, step:  0.34158E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.6437494939E-04 after     61 steps, step:  0.63706E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2945970812E-04 after     62 steps, step:  0.36894E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2445384460E-04 after     63 steps, step:  0.20525E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3262546105E-04 after     64 steps, step:  0.40173E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.6062537145E-04 after     65 steps, step:  0.74785E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3542235149E-04 after     66 steps, step:  0.70947E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2050739794E-04 after     67 steps, step:  0.54274E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2203500979E-04 after     68 steps, step:  0.41224E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3069393601E-04 after     69 steps, step:  0.41974E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2117407556E-04 after     70 steps, step:  0.42516E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2777388892E-04 after     71 steps, step:  0.61499E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2232603505E-04 after     72 steps, step:  0.43314E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1520408802E-04 after     73 steps, step:  0.83891E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1810696150E-04 after     74 steps, step:  0.25545E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.2427081072E-04 after     75 steps, step:  0.22138E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.8736078202E-05 after     76 steps, step:  0.47786E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.6375758815E-05 after     77 steps, step:  0.86618E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.6850231600E-05 after     78 steps, step:  0.11499E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.7048417188E-05 after     79 steps, step:  0.17357E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.3533785303E-04 after     80 steps, step:  0.29605E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.5059451782E-05 after     81 steps, step:  0.13842E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.4156654641E-05 after     82 steps, step:  0.13698E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.4043437912E-05 after     83 steps, step:  0.10298E-05
 mylbfgs> Energy and RMS force=    -169.4888571        0.1135775640E-04 after     84 steps, step:  0.99972E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.3295309989E-05 after     85 steps, step:  0.19902E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1875748320E-05 after     86 steps, step:  0.19317E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.2055734390E-05 after     87 steps, step:  0.28090E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.4058356683E-05 after     88 steps, step:  0.39713E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1922077814E-05 after     89 steps, step:  0.31147E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1256476130E-05 after     90 steps, step:  0.14458E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.1225459794E-05 after     91 steps, step:  0.16157E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.3280927843E-05 after     92 steps, step:  0.19816E-06
 mylbfgs> Energy and RMS force=    -169.4888571        0.7094819818E-06 after     93 steps, step:  0.64343E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0019027862
 mylbfgs> Final energy is   -169.48885713557462    
 Plus  side of path:                      94 steps. Energy=    -169.4888571       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.476374235461        -169.486015677532        -169.500644512532       -0.242702770711389E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.500644512547        -169.511270966629       -0.348967311675779E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.511270966638        -169.517717620388       -0.413433849268472E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.517717620394        -169.521436436749       -0.450622012881183E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.521436436753        -169.523574207665       -0.471999722031740E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.523574207667        -169.524818964005       -0.484447285438137E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.524818964006        -169.525555317375       -0.491810819133036E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.525555317375        -169.525996913774       -0.496226783123177E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.525996913774        -169.526264462062       -0.498902266003824E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.526264462062        -169.526427711391       -0.500534759297580E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.526427711391        -169.526527788733       -0.501535532713717E-01
path> energy at ts, C and D and diff=    -169.476374235461        -169.526527788733        -169.526589325195       -0.502150897337401E-01
 path> golden section - pushoff, energy, delta, step:     -169.526589325195       -0.502150897337401E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.5266083        0.2054282059     after      0 steps
 energy increase:    -169.526608292124     to     -168.147419169831     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.5329110        0.2195662579     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.5377862        0.9502396714E-01 after      2 steps, step:  0.33568E-02
 mylbfgs> Energy and RMS force=    -169.5400463        0.8077398041E-01 after      3 steps, step:  0.32289E-02
 mylbfgs> Energy and RMS force=    -169.5436585        0.1013297724     after      4 steps, step:  0.78001E-02
 mylbfgs> Energy and RMS force=    -169.5483848        0.1295208541     after      5 steps, step:  0.12803E-01
 mylbfgs> Energy and RMS force=    -169.5549735        0.1353826318     after      6 steps, step:  0.22528E-01
 mylbfgs> Energy and RMS force=    -169.5645446        0.1585821989     after      7 steps, step:  0.29067E-01
 mylbfgs> Energy and RMS force=    -169.5811887        0.1859453408     after      8 steps, step:  0.61158E-01
 energy increase:    -169.581188690607     to     -169.561405189456     decreasing step to  0.91216085E-02
 mylbfgs> Energy and RMS force=    -169.5854475        0.1945418340     after      9 steps, step:  0.91216E-02
 mylbfgs> Energy and RMS force=    -169.6058931        0.1928132546     after     10 steps, step:  0.48530E-01
 mylbfgs> Energy and RMS force=    -169.6106056        0.3676947635     after     11 steps, step:  0.28310E-01
 mylbfgs> Energy and RMS force=    -169.6221921        0.1086361200     after     12 steps, step:  0.17308E-01
 mylbfgs> Energy and RMS force=    -169.6240597        0.7198932881E-01 after     13 steps, step:  0.26523E-02
 mylbfgs> Energy and RMS force=    -169.6271927        0.8377428340E-01 after     14 steps, step:  0.10530E-01
 mylbfgs> Energy and RMS force=    -169.6301701        0.9463492304E-01 after     15 steps, step:  0.13495E-01
 mylbfgs> Energy and RMS force=    -169.6303598        0.2184376199     after     16 steps, step:  0.27513E-01
 mylbfgs> Energy and RMS force=    -169.6343533        0.6622829707E-01 after     17 steps, step:  0.43546E-02
 mylbfgs> Energy and RMS force=    -169.6354421        0.5517650747E-01 after     18 steps, step:  0.24150E-02
 mylbfgs> Energy and RMS force=    -169.6379133        0.8159474959E-01 after     19 steps, step:  0.11573E-01
 mylbfgs> Energy and RMS force=    -169.6410607        0.9540716007E-01 after     20 steps, step:  0.19017E-01
 mylbfgs> Energy and RMS force=    -169.6415237        0.2380387781     after     21 steps, step:  0.42104E-01
 mylbfgs> Energy and RMS force=    -169.6463695        0.7526642007E-01 after     22 steps, step:  0.35400E-02
 mylbfgs> Energy and RMS force=    -169.6480395        0.6927315230E-01 after     23 steps, step:  0.55013E-02
 mylbfgs> Energy and RMS force=    -169.6520738        0.1091120173     after     24 steps, step:  0.25298E-01
 mylbfgs> Energy and RMS force=    -169.6594765        0.1635244226     after     25 steps, step:  0.56377E-01
 mylbfgs> Energy and RMS force=    -169.6721392        0.2391090925     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6753708        0.3321056009     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6786116        0.4569016289     after     28 steps, step:  0.20528E-01
 mylbfgs> Energy and RMS force=    -169.7000953        0.2101035374     after     29 steps, step:  0.75142E-02
 mylbfgs> Energy and RMS force=    -169.7172421        0.2440910647     after     30 steps, step:  0.45808E-01
 mylbfgs> Energy and RMS force=    -169.7424832        0.3209134952     after     31 steps, step:  0.37413E-01
 mylbfgs> Energy and RMS force=    -169.7715093        0.2817205875     after     32 steps, step:  0.40285E-01
 energy increase:    -169.771509292188     to     -169.753341907125     decreasing step to  0.46750841E-02
 mylbfgs> Energy and RMS force=    -169.7764670        0.2581192591     after     33 steps, step:  0.46751E-02
 mylbfgs> Energy and RMS force=    -169.7972193        0.1518075667     after     34 steps, step:  0.29835E-01
 mylbfgs> Energy and RMS force=    -169.8055475        0.1434986694     after     35 steps, step:  0.13425E-01
 mylbfgs> Energy and RMS force=    -169.8148599        0.2024756872     after     36 steps, step:  0.27232E-01
 mylbfgs> Energy and RMS force=    -169.8205312        0.8933602894E-01 after     37 steps, step:  0.58420E-02
 mylbfgs> Energy and RMS force=    -169.8232174        0.8580569182E-01 after     38 steps, step:  0.47322E-02
 mylbfgs> Energy and RMS force=    -169.8269787        0.8764936940E-01 after     39 steps, step:  0.10346E-01
 energy increase:    -169.826978681397     to     -169.825830612516     decreasing step to  0.22241133E-02
 mylbfgs> Energy and RMS force=    -169.8278047        0.7514521752E-01 after     40 steps, step:  0.22241E-02
 mylbfgs> Energy and RMS force=    -169.8317160        0.6905775457E-01 after     41 steps, step:  0.17022E-01
 mylbfgs> Energy and RMS force=    -169.8342357        0.9807260362E-01 after     42 steps, step:  0.17135E-01
 mylbfgs> Energy and RMS force=    -169.8355699        0.1265140931     after     43 steps, step:  0.19843E-01
 mylbfgs> Energy and RMS force=    -169.8373109        0.3999465388E-01 after     44 steps, step:  0.67254E-02
 mylbfgs> Energy and RMS force=    -169.8378046        0.3409738676E-01 after     45 steps, step:  0.23291E-02
 mylbfgs> Energy and RMS force=    -169.8385574        0.3976070605E-01 after     46 steps, step:  0.41590E-02
 mylbfgs> Energy and RMS force=    -169.8388392        0.1101945191     after     47 steps, step:  0.85444E-02
 mylbfgs> Energy and RMS force=    -169.8399597        0.3260732828E-01 after     48 steps, step:  0.32452E-02
 mylbfgs> Energy and RMS force=    -169.8404136        0.2831315604E-01 after     49 steps, step:  0.34213E-02
 mylbfgs> Energy and RMS force=    -169.8409994        0.3581845032E-01 after     50 steps, step:  0.70102E-02
 mylbfgs> Energy and RMS force=    -169.8411444        0.8013774904E-01 after     51 steps, step:  0.79701E-02
 mylbfgs> Energy and RMS force=    -169.8416738        0.2617032570E-01 after     52 steps, step:  0.13165E-02
 mylbfgs> Energy and RMS force=    -169.8418650        0.1896731330E-01 after     53 steps, step:  0.13127E-02
 mylbfgs> Energy and RMS force=    -169.8420812        0.2582912104E-01 after     54 steps, step:  0.25993E-02
 mylbfgs> Energy and RMS force=    -169.8424188        0.3260812573E-01 after     55 steps, step:  0.44212E-02
 mylbfgs> Energy and RMS force=    -169.8425005        0.6351711030E-01 after     56 steps, step:  0.84119E-02
 mylbfgs> Energy and RMS force=    -169.8428615        0.1829454788E-01 after     57 steps, step:  0.13273E-02
 mylbfgs> Energy and RMS force=    -169.8429457        0.1603247510E-01 after     58 steps, step:  0.63896E-03
 mylbfgs> Energy and RMS force=    -169.8431283        0.1846577382E-01 after     59 steps, step:  0.26002E-02
 mylbfgs> Energy and RMS force=    -169.8432660        0.4591945919E-01 after     60 steps, step:  0.56273E-02
 mylbfgs> Energy and RMS force=    -169.8434889        0.1972464992E-01 after     61 steps, step:  0.27038E-02
 mylbfgs> Energy and RMS force=    -169.8436269        0.1525039460E-01 after     62 steps, step:  0.30495E-02
 mylbfgs> Energy and RMS force=    -169.8437509        0.1730014085E-01 after     63 steps, step:  0.37479E-02
 mylbfgs> Energy and RMS force=    -169.8438486        0.4962862808E-01 after     64 steps, step:  0.69712E-02
 mylbfgs> Energy and RMS force=    -169.8440603        0.1898467232E-01 after     65 steps, step:  0.26576E-02
 mylbfgs> Energy and RMS force=    -169.8441633        0.1352978046E-01 after     66 steps, step:  0.17039E-02
 mylbfgs> Energy and RMS force=    -169.8442671        0.1704619923E-01 after     67 steps, step:  0.26845E-02
 mylbfgs> Energy and RMS force=    -169.8444278        0.2131581171E-01 after     68 steps, step:  0.44761E-02
 energy increase:    -169.844427771616     to     -169.844383928599     decreasing step to  0.66416169E-03
 mylbfgs> Energy and RMS force=    -169.8444535        0.1849650808E-01 after     69 steps, step:  0.66416E-03
 mylbfgs> Energy and RMS force=    -169.8445429        0.8338292976E-02 after     70 steps, step:  0.37331E-02
 mylbfgs> Energy and RMS force=    -169.8445692        0.8499979769E-02 after     71 steps, step:  0.10786E-02
 mylbfgs> Energy and RMS force=    -169.8446050        0.9477559274E-02 after     72 steps, step:  0.17656E-02
 mylbfgs> Energy and RMS force=    -169.8446207        0.4945459244E-02 after     73 steps, step:  0.46506E-03
 mylbfgs> Energy and RMS force=    -169.8446286        0.4573256183E-02 after     74 steps, step:  0.31604E-03
 mylbfgs> Energy and RMS force=    -169.8446361        0.6540891719E-02 after     75 steps, step:  0.57696E-03
 mylbfgs> Energy and RMS force=    -169.8446425        0.3577180038E-02 after     76 steps, step:  0.38311E-03
 mylbfgs> Energy and RMS force=    -169.8446459        0.2807214607E-02 after     77 steps, step:  0.20575E-03
 mylbfgs> Energy and RMS force=    -169.8446490        0.6402787118E-02 after     78 steps, step:  0.85129E-03
 mylbfgs> Energy and RMS force=    -169.8446524        0.2057324273E-02 after     79 steps, step:  0.16924E-03
 mylbfgs> Energy and RMS force=    -169.8446532        0.1304845713E-02 after     80 steps, step:  0.92086E-04
 mylbfgs> Energy and RMS force=    -169.8446545        0.1119665971E-02 after     81 steps, step:  0.15576E-03
 mylbfgs> Energy and RMS force=    -169.8446558        0.2093509837E-02 after     82 steps, step:  0.30019E-03
 mylbfgs> Energy and RMS force=    -169.8446565        0.1848329851E-02 after     83 steps, step:  0.31130E-03
 mylbfgs> Energy and RMS force=    -169.8446571        0.9258033454E-03 after     84 steps, step:  0.54997E-04
 mylbfgs> Energy and RMS force=    -169.8446573        0.6427516863E-03 after     85 steps, step:  0.67373E-04
 mylbfgs> Energy and RMS force=    -169.8446576        0.7032323578E-03 after     86 steps, step:  0.85501E-04
 mylbfgs> Energy and RMS force=    -169.8446577        0.1740104490E-02 after     87 steps, step:  0.20528E-03
 mylbfgs> Energy and RMS force=    -169.8446580        0.5097173837E-03 after     88 steps, step:  0.32377E-04
 mylbfgs> Energy and RMS force=    -169.8446580        0.4159212142E-03 after     89 steps, step:  0.20440E-04
 mylbfgs> Energy and RMS force=    -169.8446582        0.4437449703E-03 after     90 steps, step:  0.56634E-04
 energy increase:    -169.844658161856     to     -169.844658146516     decreasing step to  0.16270362E-04
 mylbfgs> Energy and RMS force=    -169.8446582        0.4339203835E-03 after     91 steps, step:  0.16270E-04
 mylbfgs> Energy and RMS force=    -169.8446584        0.4620499682E-03 after     92 steps, step:  0.13610E-03
 mylbfgs> Energy and RMS force=    -169.8446584        0.8221367459E-03 after     93 steps, step:  0.93648E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.2701920636E-03 after     94 steps, step:  0.27694E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.1910048941E-03 after     95 steps, step:  0.22107E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.2639462992E-03 after     96 steps, step:  0.28815E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.1935571926E-03 after     97 steps, step:  0.33847E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.1846627388E-03 after     98 steps, step:  0.37035E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.6795015514E-03 after     99 steps, step:  0.76451E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.2077150878E-03 after    100 steps, step:  0.13323E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.1577957144E-03 after    101 steps, step:  0.95418E-05
 mylbfgs> Energy and RMS force=    -169.8446587        0.1860228561E-03 after    102 steps, step:  0.40043E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2076407048E-03 after    103 steps, step:  0.56321E-04
 energy increase:    -169.844658708305     to     -169.844658683032     decreasing step to  0.10568048E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.1674733238E-03 after    104 steps, step:  0.10568E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.1335896016E-03 after    105 steps, step:  0.60794E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2051606689E-03 after    106 steps, step:  0.38865E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1148344634E-03 after    107 steps, step:  0.46923E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1104789029E-03 after    108 steps, step:  0.15569E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1288431603E-03 after    109 steps, step:  0.17108E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.8508669189E-04 after    110 steps, step:  0.53429E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1064606691E-03 after    111 steps, step:  0.12542E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1274465004E-03 after    112 steps, step:  0.18083E-04
 energy increase:    -169.844658785514     to     -169.844658784086     decreasing step to  0.38530345E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1133935774E-03 after    113 steps, step:  0.38530E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7272222489E-04 after    114 steps, step:  0.28420E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1264656864E-03 after    115 steps, step:  0.20554E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.5808546584E-04 after    116 steps, step:  0.81811E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.4175173805E-04 after    117 steps, step:  0.36120E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3551670428E-04 after    118 steps, step:  0.55529E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1122112878E-03 after    119 steps, step:  0.12533E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.3011002980E-04 after    120 steps, step:  0.17519E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1880985397E-04 after    121 steps, step:  0.30597E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1870911162E-04 after    122 steps, step:  0.46561E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1715132158E-04 after    123 steps, step:  0.44121E-05
 energy increase:    -169.844658801290     to     -169.844658801115     decreasing step to  0.68657383E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1560109637E-04 after    124 steps, step:  0.68657E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2309812112E-04 after    125 steps, step:  0.45251E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2485475370E-04 after    126 steps, step:  0.60075E-05
 energy increase:    -169.844658801988     to     -169.844658801823     decreasing step to  0.20331334E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2060781299E-04 after    127 steps, step:  0.20331E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2239146462E-04 after    128 steps, step:  0.14822E-04
 energy increase:    -169.844658802729     to     -169.844658802410     decreasing step to  0.11849203E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1861151266E-04 after    129 steps, step:  0.11849E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2013832547E-04 after    130 steps, step:  0.59034E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1286123511E-04 after    131 steps, step:  0.46743E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.4087730408E-04 after    132 steps, step:  0.26242E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1011077375E-04 after    133 steps, step:  0.10395E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7436690794E-05 after    134 steps, step:  0.65343E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.6325891621E-05 after    135 steps, step:  0.14603E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1215977972E-04 after    136 steps, step:  0.84545E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3782382154E-05 after    137 steps, step:  0.30778E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3113000734E-05 after    138 steps, step:  0.27100E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3454369680E-05 after    139 steps, step:  0.13847E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1864716041E-04 after    140 steps, step:  0.17718E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3521970467E-05 after    141 steps, step:  0.68945E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2002638003E-05 after    142 steps, step:  0.14379E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1633033771E-05 after    143 steps, step:  0.44405E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2741147454E-05 after    144 steps, step:  0.22138E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1106475740E-05 after    145 steps, step:  0.12428E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.7183112410E-06 after    146 steps, step:  0.90553E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0022251466
 mylbfgs> Final energy is   -169.84465880349291    
 Minus side of path:                     147 steps. Energy=    -169.8446588       time=       0.01
 path> number of entries in EofS file=   242
 Frames will be dumped to points.path.xyz with probability     0.2151/    0.1370 steps on the plus/minus sides
 Transition state will be frame number     19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4888571 0.12483E-01     -169.4763742 0.36828         -169.8446588   1.476   0.893   1.697  22.391
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.488857135574619 RMS=        0.000000709481982
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
        Known (#5)                                              *NEW* (Placed in 6)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492905 RMS=        0.000000718311241
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.503795171     for      1 and      6
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492791 RMS=        0.000000718311241
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.720739111     for      2 and      6
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492848 RMS=        0.000000718311241
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.710929760     for      3 and      6
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492877 RMS=        0.000000718311243
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.570878491     for      4 and      6
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492877 RMS=        0.000000718311240
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.8927898817     for      5 and      6
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 5 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.327700E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.329946836127        -169.338203749717        -169.348906593122       -0.189597569945761E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.348906593133        -169.356126210405       -0.261793742778877E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.356126210412        -169.360392385476       -0.304455493483999E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.360392385479        -169.362845137585       -0.328983014572941E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.362845137587        -169.364263886864       -0.343170507362345E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.364263886865        -169.365097110336       -0.351502742087177E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.365097110337        -169.365593852913       -0.356470167850773E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.365593852913        -169.365893526628       -0.359466905008219E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.365893526629        -169.366075847155       -0.361290110280095E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.366075847155        -169.366187403431       -0.362405673031390E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.366187403431        -169.366255914727       -0.363090785994871E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.366255914727        -169.366298089992       -0.363512538643818E-01
 path> golden section + pushoff, energy, delta, step:     -169.366298089992       -0.363512538643818E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3663111        0.1586130621     after      0 steps
 energy increase:    -169.366311096955     to     -168.146593759800     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.3706581        0.2140454483     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3752166        0.8285219094E-01 after      2 steps, step:  0.33408E-02
 mylbfgs> Energy and RMS force=    -169.3768136        0.6418906983E-01 after      3 steps, step:  0.27657E-02
 mylbfgs> Energy and RMS force=    -169.3789308        0.7294726038E-01 after      4 steps, step:  0.60772E-02
 mylbfgs> Energy and RMS force=    -169.3810635        0.1166222424     after      5 steps, step:  0.91296E-02
 mylbfgs> Energy and RMS force=    -169.3838041        0.8976885529E-01 after      6 steps, step:  0.87673E-02
 mylbfgs> Energy and RMS force=    -169.3897343        0.1107199592     after      7 steps, step:  0.22916E-01
 mylbfgs> Energy and RMS force=    -169.3996911        0.2158200909     after      8 steps, step:  0.47456E-01
 mylbfgs> Energy and RMS force=    -169.4186735        0.2718855816     after      9 steps, step:  0.74742E-01
 mylbfgs> Energy and RMS force=    -169.4472944        0.3615956273     after     10 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4757155        0.4623344157     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.5064424        0.5316354147     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.5471985        0.8126600360     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6485051        0.5794631618     after     14 steps, step:  0.28162E-01
 mylbfgs> Energy and RMS force=    -169.7509409        0.5672701039     after     15 steps, step:  0.97325E-01
 mylbfgs> Energy and RMS force=    -169.7979671        0.4920284830     after     16 steps, step:  0.83221E-01
 mylbfgs> Energy and RMS force=    -169.8937460        0.5299363964     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.9525564        0.5008885811     after     18 steps, step:  0.74457E-01
 mylbfgs> Energy and RMS force=    -170.0017213        0.3744282844     after     19 steps, step:  0.43084E-01
 mylbfgs> Energy and RMS force=    -170.0502814        0.4926356698     after     20 steps, step:  0.34019E-01
 mylbfgs> Energy and RMS force=    -170.0972496        0.4493387653     after     21 steps, step:  0.36503E-01
 mylbfgs> Energy and RMS force=    -170.2017273        0.3997104706     after     22 steps, step:  0.10000    
 energy increase:    -170.201727301590     to     -170.195532247361     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -170.2133476        0.3595438819     after     23 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -170.2782273        0.2856493003     after     24 steps, step:  0.64526E-01
 mylbfgs> Energy and RMS force=    -170.3031633        0.3576782830     after     25 steps, step:  0.22157E-01
 mylbfgs> Energy and RMS force=    -170.3238556        0.2043084830     after     26 steps, step:  0.23090E-01
 mylbfgs> Energy and RMS force=    -170.3317562        0.1503526146     after     27 steps, step:  0.12163E-01
 mylbfgs> Energy and RMS force=    -170.3379196        0.1106174953     after     28 steps, step:  0.76922E-02
 mylbfgs> Energy and RMS force=    -170.3455530        0.1162389269     after     29 steps, step:  0.17901E-01
 mylbfgs> Energy and RMS force=    -170.3483559        0.1749345064     after     30 steps, step:  0.14447E-01
 mylbfgs> Energy and RMS force=    -170.3517175        0.7930831004E-01 after     31 steps, step:  0.30610E-02
 mylbfgs> Energy and RMS force=    -170.3537948        0.5457086177E-01 after     32 steps, step:  0.55955E-02
 mylbfgs> Energy and RMS force=    -170.3551595        0.4833017305E-01 after     33 steps, step:  0.59032E-02
 mylbfgs> Energy and RMS force=    -170.3555248        0.1379778665     after     34 steps, step:  0.10863E-01
 mylbfgs> Energy and RMS force=    -170.3571441        0.3114887584E-01 after     35 steps, step:  0.25039E-02
 mylbfgs> Energy and RMS force=    -170.3574320        0.2697151003E-01 after     36 steps, step:  0.14202E-02
 mylbfgs> Energy and RMS force=    -170.3580394        0.3894268391E-01 after     37 steps, step:  0.45557E-02
 mylbfgs> Energy and RMS force=    -170.3583249        0.6653184291E-01 after     38 steps, step:  0.64512E-02
 mylbfgs> Energy and RMS force=    -170.3587850        0.2771705068E-01 after     39 steps, step:  0.14090E-02
 mylbfgs> Energy and RMS force=    -170.3590833        0.2296282901E-01 after     40 steps, step:  0.28330E-02
 mylbfgs> Energy and RMS force=    -170.3593496        0.2473092827E-01 after     41 steps, step:  0.35922E-02
 mylbfgs> Energy and RMS force=    -170.3596028        0.6576595178E-01 after     42 steps, step:  0.74084E-02
 mylbfgs> Energy and RMS force=    -170.3600341        0.2227536140E-01 after     43 steps, step:  0.33144E-02
 mylbfgs> Energy and RMS force=    -170.3602033        0.1899684800E-01 after     44 steps, step:  0.14064E-02
 mylbfgs> Energy and RMS force=    -170.3604509        0.2415477665E-01 after     45 steps, step:  0.35142E-02
 mylbfgs> Energy and RMS force=    -170.3605064        0.6478514269E-01 after     46 steps, step:  0.58157E-02
 mylbfgs> Energy and RMS force=    -170.3608216        0.2214077231E-01 after     47 steps, step:  0.95924E-03
 mylbfgs> Energy and RMS force=    -170.3609257        0.1471325540E-01 after     48 steps, step:  0.11213E-02
 mylbfgs> Energy and RMS force=    -170.3610446        0.1911000393E-01 after     49 steps, step:  0.22969E-02
 mylbfgs> Energy and RMS force=    -170.3612237        0.2140621783E-01 after     50 steps, step:  0.35299E-02
 mylbfgs> Energy and RMS force=    -170.3614043        0.3340643234E-01 after     51 steps, step:  0.60436E-02
 mylbfgs> Energy and RMS force=    -170.3615331        0.2066137975E-01 after     52 steps, step:  0.46281E-02
 mylbfgs> Energy and RMS force=    -170.3615997        0.9265912245E-02 after     53 steps, step:  0.11404E-02
 mylbfgs> Energy and RMS force=    -170.3616355        0.7871622767E-02 after     54 steps, step:  0.69540E-03
 mylbfgs> Energy and RMS force=    -170.3616819        0.8189929116E-02 after     55 steps, step:  0.16652E-02
 energy increase:    -170.361681920171     to     -170.361635201456     decreasing step to  0.27685769E-03
 mylbfgs> Energy and RMS force=    -170.3616902        0.6114449600E-02 after     56 steps, step:  0.27686E-03
 mylbfgs> Energy and RMS force=    -170.3617136        0.4565146463E-02 after     57 steps, step:  0.17990E-02
 mylbfgs> Energy and RMS force=    -170.3617216        0.8157163375E-02 after     58 steps, step:  0.11171E-02
 mylbfgs> Energy and RMS force=    -170.3617313        0.2837478681E-02 after     59 steps, step:  0.44455E-03
 mylbfgs> Energy and RMS force=    -170.3617345        0.2384348148E-02 after     60 steps, step:  0.22925E-03
 mylbfgs> Energy and RMS force=    -170.3617375        0.2709665351E-02 after     61 steps, step:  0.29974E-03
 mylbfgs> Energy and RMS force=    -170.3617386        0.3712128085E-02 after     62 steps, step:  0.35570E-03
 mylbfgs> Energy and RMS force=    -170.3617401        0.1291651010E-02 after     63 steps, step:  0.89754E-04
 mylbfgs> Energy and RMS force=    -170.3617406        0.9895753475E-03 after     64 steps, step:  0.72379E-04
 mylbfgs> Energy and RMS force=    -170.3617412        0.9862912597E-03 after     65 steps, step:  0.13531E-03
 energy increase:    -170.361741200553     to     -170.361740995815     decreasing step to  0.18598856E-04
 mylbfgs> Energy and RMS force=    -170.3617413        0.8635230781E-03 after     66 steps, step:  0.18599E-04
 mylbfgs> Energy and RMS force=    -170.3617417        0.6703073838E-03 after     67 steps, step:  0.14423E-03
 mylbfgs> Energy and RMS force=    -170.3617419        0.8144315903E-03 after     68 steps, step:  0.96378E-04
 mylbfgs> Energy and RMS force=    -170.3617420        0.8821605151E-03 after     69 steps, step:  0.85289E-04
 mylbfgs> Energy and RMS force=    -170.3617421        0.3699656028E-03 after     70 steps, step:  0.23779E-04
 mylbfgs> Energy and RMS force=    -170.3617421        0.2896797601E-03 after     71 steps, step:  0.18535E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.3120422014E-03 after     72 steps, step:  0.31184E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.7178077010E-03 after     73 steps, step:  0.53583E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.2415481373E-03 after     74 steps, step:  0.15792E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1698562863E-03 after     75 steps, step:  0.15707E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1784448162E-03 after     76 steps, step:  0.24193E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.3552072150E-03 after     77 steps, step:  0.29060E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1172759651E-03 after     78 steps, step:  0.76191E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.9307989748E-04 after     79 steps, step:  0.47130E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1007180736E-03 after     80 steps, step:  0.97515E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2334601423E-03 after     81 steps, step:  0.17700E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.6586239427E-04 after     82 steps, step:  0.40267E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4202321019E-04 after     83 steps, step:  0.26981E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4367892595E-04 after     84 steps, step:  0.46107E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4309075306E-04 after     85 steps, step:  0.54289E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.6394323307E-04 after     86 steps, step:  0.59652E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.3057506420E-04 after     87 steps, step:  0.11007E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2872288679E-04 after     88 steps, step:  0.21529E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.3119675829E-04 after     89 steps, step:  0.44609E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4246462416E-04 after     90 steps, step:  0.61330E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.3241060799E-04 after     91 steps, step:  0.46809E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1456902834E-04 after     92 steps, step:  0.14674E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1200030932E-04 after     93 steps, step:  0.73053E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1529004333E-04 after     94 steps, step:  0.19943E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2518715574E-04 after     95 steps, step:  0.29682E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1201935439E-04 after     96 steps, step:  0.21296E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1064743943E-04 after     97 steps, step:  0.92907E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1462636348E-04 after     98 steps, step:  0.26402E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2058656175E-04 after     99 steps, step:  0.28091E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.7317434847E-05 after    100 steps, step:  0.63031E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.5665750888E-05 after    101 steps, step:  0.41658E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.6786493335E-05 after    102 steps, step:  0.94442E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1607810783E-04 after    103 steps, step:  0.17470E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.6182025966E-05 after    104 steps, step:  0.97236E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.5152206723E-05 after    105 steps, step:  0.42326E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.5744473269E-05 after    106 steps, step:  0.90075E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1432515418E-04 after    107 steps, step:  0.16082E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.5335056743E-05 after    108 steps, step:  0.47293E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.3380760721E-05 after    109 steps, step:  0.37155E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.3874815166E-05 after    110 steps, step:  0.49573E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.7232657261E-05 after    111 steps, step:  0.84767E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.3739262734E-05 after    112 steps, step:  0.73605E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.2616101490E-05 after    113 steps, step:  0.17384E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.2386105016E-05 after    114 steps, step:  0.43603E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.4236231064E-05 after    115 steps, step:  0.60526E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.2407606895E-05 after    116 steps, step:  0.30263E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1112531306E-05 after    117 steps, step:  0.46688E-07
 mylbfgs> Energy and RMS force=    -170.3617423        0.9494590727E-06 after    118 steps, step:  0.61528E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0017057595
 mylbfgs> Final energy is   -170.36174232530158    
 Plus  side of path:                     119 steps. Energy=    -170.3617423       time=       0.00
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.329946836127        -169.340306519891        -169.357522628471       -0.275757923436402E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.357522628490        -169.371911121209       -0.419642850814057E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.371911121223        -169.381946255071       -0.519994189431827E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.381946255080        -169.388478875053       -0.585320389253923E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.388478875059        -169.392611026671       -0.626641905439556E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.392611026675        -169.395192541310       -0.652457051830027E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.395192541313        -169.396796416208       -0.668495800807989E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.396796416210        -169.397790340383       -0.678435042553076E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.397790340384        -169.398405510313       -0.684586741857061E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.398405510314        -169.398786015148       -0.688391790207561E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.398786015148        -169.399021290560       -0.690744544322399E-01
path> energy at ts, C and D and diff=    -169.329946836127        -169.399021290560        -169.399166739182       -0.692199030549148E-01
 path> golden section - pushoff, energy, delta, step:     -169.399166739182       -0.692199030549148E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3992117        0.1534529810     after      0 steps
 energy increase:    -169.399211691369     to     -168.040577154524     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.4018612        0.2468767678     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.4074647        0.1030998772     after      2 steps, step:  0.33101E-02
 mylbfgs> Energy and RMS force=    -169.4105794        0.9050300715E-01 after      3 steps, step:  0.38082E-02
 mylbfgs> Energy and RMS force=    -169.4182444        0.1676278077     after      4 steps, step:  0.13675E-01
 mylbfgs> Energy and RMS force=    -169.4312017        0.2573260960     after      5 steps, step:  0.26540E-01
 mylbfgs> Energy and RMS force=    -169.4570010        0.4340356272     after      6 steps, step:  0.72711E-01
 energy increase:    -169.457001048270     to     -169.455962867563     decreasing step to  0.64737844E-02
 mylbfgs> Energy and RMS force=    -169.4617070        0.4105842664     after      7 steps, step:  0.64738E-02
 mylbfgs> Energy and RMS force=    -169.5006477        0.3125012476     after      8 steps, step:  0.45103E-01
 mylbfgs> Energy and RMS force=    -169.5321699        0.3169310931     after      9 steps, step:  0.35633E-01
 mylbfgs> Energy and RMS force=    -169.5532191        0.2556091492     after     10 steps, step:  0.51268E-01
 mylbfgs> Energy and RMS force=    -169.5759743        0.3198068933     after     11 steps, step:  0.31319E-01
 mylbfgs> Energy and RMS force=    -169.5999935        0.2475659714     after     12 steps, step:  0.40577E-01
 mylbfgs> Energy and RMS force=    -169.6307300        0.2565737090     after     13 steps, step:  0.31855E-01
 mylbfgs> Energy and RMS force=    -169.6648538        0.3946056985     after     14 steps, step:  0.97981E-01
 mylbfgs> Energy and RMS force=    -169.6924736        0.4572187820     after     15 steps, step:  0.42579E-01
 mylbfgs> Energy and RMS force=    -169.7173522        0.2536709332     after     16 steps, step:  0.22626E-01
 mylbfgs> Energy and RMS force=    -169.7410755        0.2054939958     after     17 steps, step:  0.29744E-01
 mylbfgs> Energy and RMS force=    -169.7637384        0.2240862812     after     18 steps, step:  0.37164E-01
 mylbfgs> Energy and RMS force=    -169.7665129        0.5561073977     after     19 steps, step:  0.43629E-01
 mylbfgs> Energy and RMS force=    -169.7963001        0.1706146879     after     20 steps, step:  0.11728E-01
 mylbfgs> Energy and RMS force=    -169.8019306        0.1293290550     after     21 steps, step:  0.69459E-02
 mylbfgs> Energy and RMS force=    -169.8129193        0.1413341819     after     22 steps, step:  0.14957E-01
 mylbfgs> Energy and RMS force=    -169.8256546        0.1554446949     after     23 steps, step:  0.28055E-01
 energy increase:    -169.825654608918     to     -169.822716653117     decreasing step to  0.28200836E-02
 mylbfgs> Energy and RMS force=    -169.8271706        0.1257676731     after     24 steps, step:  0.28201E-02
 mylbfgs> Energy and RMS force=    -169.8327384        0.7920805889E-01 after     25 steps, step:  0.18894E-01
 mylbfgs> Energy and RMS force=    -169.8355389        0.7355156532E-01 after     26 steps, step:  0.10162E-01
 energy increase:    -169.835538862805     to     -169.832136946021     decreasing step to  0.20067849E-02
 mylbfgs> Energy and RMS force=    -169.8364214        0.6455124638E-01 after     27 steps, step:  0.20068E-02
 mylbfgs> Energy and RMS force=    -169.8394109        0.4781347703E-01 after     28 steps, step:  0.12631E-01
 mylbfgs> Energy and RMS force=    -169.8410563        0.4509038336E-01 after     29 steps, step:  0.91131E-02
 mylbfgs> Energy and RMS force=    -169.8413057        0.1105546448     after     30 steps, step:  0.14357E-01
 mylbfgs> Energy and RMS force=    -169.8425906        0.3430936956E-01 after     31 steps, step:  0.35755E-02
 mylbfgs> Energy and RMS force=    -169.8428381        0.2430847264E-01 after     32 steps, step:  0.11539E-02
 mylbfgs> Energy and RMS force=    -169.8433829        0.2639145643E-01 after     33 steps, step:  0.36564E-02
 mylbfgs> Energy and RMS force=    -169.8439015        0.3277530319E-01 after     34 steps, step:  0.64000E-02
 energy increase:    -169.843901479253     to     -169.843541267535     decreasing step to  0.83333801E-03
 mylbfgs> Energy and RMS force=    -169.8439877        0.2677016967E-01 after     35 steps, step:  0.83334E-03
 mylbfgs> Energy and RMS force=    -169.8442448        0.1324522245E-01 after     36 steps, step:  0.48496E-02
 mylbfgs> Energy and RMS force=    -169.8443301        0.1313851388E-01 after     37 steps, step:  0.17679E-02
 mylbfgs> Energy and RMS force=    -169.8443800        0.2365792249E-01 after     38 steps, step:  0.24665E-02
 mylbfgs> Energy and RMS force=    -169.8444395        0.8951503331E-02 after     39 steps, step:  0.69272E-03
 mylbfgs> Energy and RMS force=    -169.8444555        0.6790587784E-02 after     40 steps, step:  0.41253E-03
 mylbfgs> Energy and RMS force=    -169.8444811        0.6180761216E-02 after     41 steps, step:  0.87362E-03
 mylbfgs> Energy and RMS force=    -169.8444963        0.1324517370E-01 after     42 steps, step:  0.11688E-02
 mylbfgs> Energy and RMS force=    -169.8445165        0.4970625028E-02 after     43 steps, step:  0.49020E-03
 mylbfgs> Energy and RMS force=    -169.8445274        0.4508610938E-02 after     44 steps, step:  0.54782E-03
 mylbfgs> Energy and RMS force=    -169.8445402        0.5819558882E-02 after     45 steps, step:  0.93737E-03
 mylbfgs> Energy and RMS force=    -169.8445472        0.1304621764E-01 after     46 steps, step:  0.15750E-02
 mylbfgs> Energy and RMS force=    -169.8445620        0.4297333393E-02 after     47 steps, step:  0.26115E-03
 mylbfgs> Energy and RMS force=    -169.8445669        0.3384429687E-02 after     48 steps, step:  0.20478E-03
 mylbfgs> Energy and RMS force=    -169.8445728        0.4726807629E-02 after     49 steps, step:  0.39418E-03
 mylbfgs> Energy and RMS force=    -169.8445838        0.5830002282E-02 after     50 steps, step:  0.79804E-03
 mylbfgs> Energy and RMS force=    -169.8445916        0.1305266583E-01 after     51 steps, step:  0.17888E-02
 mylbfgs> Energy and RMS force=    -169.8446086        0.4927151599E-02 after     52 steps, step:  0.66424E-03
 mylbfgs> Energy and RMS force=    -169.8446163        0.3720218105E-02 after     53 steps, step:  0.36131E-03
 mylbfgs> Energy and RMS force=    -169.8446253        0.4302874858E-02 after     54 steps, step:  0.85575E-03
 mylbfgs> Energy and RMS force=    -169.8446285        0.1129700293E-01 after     55 steps, step:  0.12671E-02
 mylbfgs> Energy and RMS force=    -169.8446385        0.4152613641E-02 after     56 steps, step:  0.23762E-03
 mylbfgs> Energy and RMS force=    -169.8446429        0.2584156121E-02 after     57 steps, step:  0.33328E-03
 mylbfgs> Energy and RMS force=    -169.8446465        0.3130185081E-02 after     58 steps, step:  0.48603E-03
 mylbfgs> Energy and RMS force=    -169.8446517        0.3447012982E-02 after     59 steps, step:  0.69405E-03
 energy increase:    -169.844651678426     to     -169.844646762301     decreasing step to  0.89689549E-04
 mylbfgs> Energy and RMS force=    -169.8446524        0.2950906716E-02 after     60 steps, step:  0.89690E-04
 mylbfgs> Energy and RMS force=    -169.8446546        0.1576280972E-02 after     61 steps, step:  0.41970E-03
 mylbfgs> Energy and RMS force=    -169.8446555        0.1368116685E-02 after     62 steps, step:  0.16852E-03
 mylbfgs> Energy and RMS force=    -169.8446566        0.1659846343E-02 after     63 steps, step:  0.36169E-03
 mylbfgs> Energy and RMS force=    -169.8446570        0.1421318536E-02 after     64 steps, step:  0.91538E-04
 mylbfgs> Energy and RMS force=    -169.8446573        0.7568867293E-03 after     65 steps, step:  0.60600E-04
 mylbfgs> Energy and RMS force=    -169.8446574        0.5267191382E-03 after     66 steps, step:  0.62248E-04
 mylbfgs> Energy and RMS force=    -169.8446576        0.6405812560E-03 after     67 steps, step:  0.61972E-04
 mylbfgs> Energy and RMS force=    -169.8446578        0.6347283580E-03 after     68 steps, step:  0.13525E-03
 mylbfgs> Energy and RMS force=    -169.8446580        0.7814516220E-03 after     69 steps, step:  0.11346E-03
 mylbfgs> Energy and RMS force=    -169.8446581        0.5472716286E-03 after     70 steps, step:  0.81492E-04
 mylbfgs> Energy and RMS force=    -169.8446582        0.4421110452E-03 after     71 steps, step:  0.57543E-04
 mylbfgs> Energy and RMS force=    -169.8446584        0.4969090386E-03 after     72 steps, step:  0.11484E-03
 mylbfgs> Energy and RMS force=    -169.8446584        0.1439998120E-02 after     73 steps, step:  0.21851E-03
 mylbfgs> Energy and RMS force=    -169.8446586        0.4238469622E-03 after     74 steps, step:  0.31426E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.2941584936E-03 after     75 steps, step:  0.18181E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2749443356E-03 after     76 steps, step:  0.45756E-04
 energy increase:    -169.844658663455     to     -169.844658654943     decreasing step to  0.10131893E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2421512204E-03 after     77 steps, step:  0.10132E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2561638439E-03 after     78 steps, step:  0.87286E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.5251995252E-03 after     79 steps, step:  0.51985E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1288801040E-03 after     80 steps, step:  0.82262E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1001787277E-03 after     81 steps, step:  0.49948E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1153093558E-03 after     82 steps, step:  0.12448E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2201679495E-03 after     83 steps, step:  0.20571E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.9065731944E-04 after     84 steps, step:  0.15413E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.6417478767E-04 after     85 steps, step:  0.80386E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7564847863E-04 after     86 steps, step:  0.98730E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1050463151E-03 after     87 steps, step:  0.15603E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.7251680324E-04 after     88 steps, step:  0.93234E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.8196989836E-04 after     89 steps, step:  0.18155E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.7870369785E-04 after     90 steps, step:  0.72942E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.4718287590E-04 after     91 steps, step:  0.14882E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3564106828E-04 after     92 steps, step:  0.46888E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3914832085E-04 after     93 steps, step:  0.35873E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3776509018E-04 after     94 steps, step:  0.85911E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3687248773E-04 after     95 steps, step:  0.59947E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2907001160E-04 after     96 steps, step:  0.38611E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2623447841E-04 after     97 steps, step:  0.36202E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1801354718E-04 after     98 steps, step:  0.15508E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1797593563E-04 after     99 steps, step:  0.37169E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3302397631E-04 after    100 steps, step:  0.34948E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1881051902E-04 after    101 steps, step:  0.19405E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1419686169E-04 after    102 steps, step:  0.33186E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1869554433E-04 after    103 steps, step:  0.23282E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1613775684E-04 after    104 steps, step:  0.37823E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2509577988E-04 after    105 steps, step:  0.36787E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1161116200E-04 after    106 steps, step:  0.11820E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.9883435225E-05 after    107 steps, step:  0.67275E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1383139253E-04 after    108 steps, step:  0.20834E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1855142424E-04 after    109 steps, step:  0.31561E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7880524083E-05 after    110 steps, step:  0.75645E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.7360925025E-05 after    111 steps, step:  0.13234E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.8360352419E-05 after    112 steps, step:  0.14921E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2044712460E-04 after    113 steps, step:  0.42253E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.4973205757E-05 after    114 steps, step:  0.49641E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3819900074E-05 after    115 steps, step:  0.34002E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3983580408E-05 after    116 steps, step:  0.54670E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1014007476E-04 after    117 steps, step:  0.15024E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3002154261E-05 after    118 steps, step:  0.25463E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2196750194E-05 after    119 steps, step:  0.20612E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2642427973E-05 after    120 steps, step:  0.55896E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3921507153E-05 after    121 steps, step:  0.48061E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2526819710E-05 after    122 steps, step:  0.54791E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2243317460E-05 after    123 steps, step:  0.24709E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.6520113048E-05 after    124 steps, step:  0.88858E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2343634079E-05 after    125 steps, step:  0.17113E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1273021590E-05 after    126 steps, step:  0.14561E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.9837299033E-06 after    127 steps, step:  0.82410E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0031668663
 mylbfgs> Final energy is   -169.84465880349083    
 Minus side of path:                     128 steps. Energy=    -169.8446588       time=       0.01
 path> number of entries in EofS file=   248
 Frames will be dumped to points.path.xyz with probability     0.1695/    0.1575 steps on the plus/minus sides
 Transition state will be frame number     17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3617423  1.0318         -169.3299468 0.51471         -169.8446588   2.670   1.566   1.837  20.681
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803490830 RMS=        0.000000983729903
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
        *NEW* (Placed in 7)                                     Known (#6)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301577 RMS=        0.000000949459073
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.798177873     for      1 and      7
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301606 RMS=        0.000000949459084
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.430605893     for      2 and      7
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301606 RMS=        0.000000949459086
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.363497192     for      3 and      7
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301634 RMS=        0.000000949459085
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.372760475     for      4 and      7
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301520 RMS=        0.000000949459092
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.902732771     for      5 and      7
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301549 RMS=        0.000000949459096
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.565566744     for      6 and      7
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 6 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.293524E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.420470940263        -169.426252024896        -169.427989741122       -0.751880085840639E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.427989741119        -169.422544003195       -0.751880085530843E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428312190036        -169.427989741121       -0.784124977244005E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.427790378285        -169.428312190035       -0.784124977181477E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428312190036        -169.428388201288       -0.791726102502821E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428388201289        -169.428319316884       -0.791726102514190E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428384870690        -169.428388201288       -0.791726102508505E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428388201288        -169.428373123835       -0.791726102494295E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428390881728        -169.428388201288       -0.791994146470643E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428390073800        -169.428390881728       -0.791994146479169E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428390881728        -169.428390444833       -0.791994146462116E-02
path> energy at ts, C and D and diff=    -169.420470940263        -169.428390792929        -169.428390881728       -0.791994146482011E-02
 path> golden section + pushoff, energy, delta, step:     -169.428390881728       -0.791994146482011E-02    0.111529493751255    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4283909        0.6521551039E-01 after      0 steps
 energy increase:    -169.428390853880     to     -169.210988672997     decreasing step to  0.48484916E-02
 mylbfgs> Energy and RMS force=    -169.4292728        0.1019703172     after      1 steps, step:  0.48485E-02
 mylbfgs> Energy and RMS force=    -169.4303710        0.4424014278E-01 after      2 steps, step:  0.16428E-02
 mylbfgs> Energy and RMS force=    -169.4309497        0.3615095305E-01 after      3 steps, step:  0.20411E-02
 mylbfgs> Energy and RMS force=    -169.4316239        0.3884015549E-01 after      4 steps, step:  0.37722E-02
 mylbfgs> Energy and RMS force=    -169.4321915        0.6404812913E-01 after      5 steps, step:  0.58331E-02
 mylbfgs> Energy and RMS force=    -169.4327640        0.3017714983E-01 after      6 steps, step:  0.42510E-02
 mylbfgs> Energy and RMS force=    -169.4330496        0.2457061157E-01 after      7 steps, step:  0.16742E-02
 mylbfgs> Energy and RMS force=    -169.4335080        0.3121112568E-01 after      8 steps, step:  0.45671E-02
 mylbfgs> Energy and RMS force=    -169.4338254        0.6799450902E-01 after      9 steps, step:  0.66489E-02
 mylbfgs> Energy and RMS force=    -169.4343198        0.3421976394E-01 after     10 steps, step:  0.20717E-02
 mylbfgs> Energy and RMS force=    -169.4347832        0.3018186999E-01 after     11 steps, step:  0.39320E-02
 mylbfgs> Energy and RMS force=    -169.4351723        0.3727023023E-01 after     12 steps, step:  0.43149E-02
 mylbfgs> Energy and RMS force=    -169.4361460        0.5841508164E-01 after     13 steps, step:  0.12376E-01
 mylbfgs> Energy and RMS force=    -169.4365282        0.9625133614E-01 after     14 steps, step:  0.19928E-01
 mylbfgs> Energy and RMS force=    -169.4375618        0.3183016608E-01 after     15 steps, step:  0.33488E-02
 mylbfgs> Energy and RMS force=    -169.4379422        0.2604933062E-01 after     16 steps, step:  0.19071E-02
 mylbfgs> Energy and RMS force=    -169.4383728        0.2405226804E-01 after     17 steps, step:  0.56066E-02
 energy increase:    -169.438372767376     to     -169.437814077235     decreasing step to  0.70770253E-03
 mylbfgs> Energy and RMS force=    -169.4384571        0.2052911065E-01 after     18 steps, step:  0.70770E-03
 mylbfgs> Energy and RMS force=    -169.4387326        0.1227284105E-01 after     19 steps, step:  0.60950E-02
 mylbfgs> Energy and RMS force=    -169.4387681        0.2969351767E-01 after     20 steps, step:  0.26601E-02
 mylbfgs> Energy and RMS force=    -169.4388464        0.8300241538E-02 after     21 steps, step:  0.60587E-03
 mylbfgs> Energy and RMS force=    -169.4388611        0.6994006731E-02 after     22 steps, step:  0.44861E-03
 mylbfgs> Energy and RMS force=    -169.4388927        0.7030103501E-02 after     23 steps, step:  0.84387E-03
 mylbfgs> Energy and RMS force=    -169.4389052        0.1967328472E-01 after     24 steps, step:  0.18883E-02
 mylbfgs> Energy and RMS force=    -169.4389441        0.5784754810E-02 after     25 steps, step:  0.59480E-03
 mylbfgs> Energy and RMS force=    -169.4389560        0.5041346077E-02 after     26 steps, step:  0.56481E-03
 mylbfgs> Energy and RMS force=    -169.4389742        0.5687729233E-02 after     27 steps, step:  0.11959E-02
 energy increase:    -169.438974238630     to     -169.438972143472     decreasing step to  0.21022683E-03
 mylbfgs> Energy and RMS force=    -169.4389787        0.5405908399E-02 after     28 steps, step:  0.21023E-03
 mylbfgs> Energy and RMS force=    -169.4390038        0.5561020996E-02 after     29 steps, step:  0.20309E-02
 mylbfgs> Energy and RMS force=    -169.4390136        0.1106287378E-01 after     30 steps, step:  0.14852E-02
 mylbfgs> Energy and RMS force=    -169.4390275        0.3553221161E-02 after     31 steps, step:  0.54122E-03
 mylbfgs> Energy and RMS force=    -169.4390312        0.2917435511E-02 after     32 steps, step:  0.23133E-03
 mylbfgs> Energy and RMS force=    -169.4390361        0.3364560513E-02 after     33 steps, step:  0.45718E-03
 mylbfgs> Energy and RMS force=    -169.4390379        0.4680270620E-02 after     34 steps, step:  0.52093E-03
 mylbfgs> Energy and RMS force=    -169.4390406        0.1806422892E-02 after     35 steps, step:  0.14813E-03
 mylbfgs> Energy and RMS force=    -169.4390420        0.1570226621E-02 after     36 steps, step:  0.19642E-03
 mylbfgs> Energy and RMS force=    -169.4390433        0.1527944992E-02 after     37 steps, step:  0.25576E-03
 energy increase:    -169.439043313163     to     -169.439040720148     decreasing step to  0.48022829E-04
 mylbfgs> Energy and RMS force=    -169.4390436        0.1331083688E-02 after     38 steps, step:  0.48023E-04
 mylbfgs> Energy and RMS force=    -169.4390448        0.9091840597E-03 after     39 steps, step:  0.32336E-03
 mylbfgs> Energy and RMS force=    -169.4390449        0.2264798046E-02 after     40 steps, step:  0.18236E-03
 mylbfgs> Energy and RMS force=    -169.4390454        0.5951423363E-03 after     41 steps, step:  0.47735E-04
 mylbfgs> Energy and RMS force=    -169.4390454        0.5244127708E-03 after     42 steps, step:  0.33710E-04
 mylbfgs> Energy and RMS force=    -169.4390456        0.5490339712E-03 after     43 steps, step:  0.73453E-04
 mylbfgs> Energy and RMS force=    -169.4390458        0.1013748748E-02 after     44 steps, step:  0.12398E-03
 mylbfgs> Energy and RMS force=    -169.4390460        0.7296976794E-03 after     45 steps, step:  0.11176E-03
 mylbfgs> Energy and RMS force=    -169.4390460        0.4021531028E-03 after     46 steps, step:  0.23705E-04
 mylbfgs> Energy and RMS force=    -169.4390461        0.3259103491E-03 after     47 steps, step:  0.42746E-04
 mylbfgs> Energy and RMS force=    -169.4390462        0.4939233814E-03 after     48 steps, step:  0.67235E-04
 mylbfgs> Energy and RMS force=    -169.4390463        0.3283551584E-03 after     49 steps, step:  0.10262E-03
 mylbfgs> Energy and RMS force=    -169.4390463        0.3440027107E-03 after     50 steps, step:  0.73414E-04
 mylbfgs> Energy and RMS force=    -169.4390464        0.7094980356E-03 after     51 steps, step:  0.12232E-03
 mylbfgs> Energy and RMS force=    -169.4390464        0.2619235337E-03 after     52 steps, step:  0.17225E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.2357823764E-03 after     53 steps, step:  0.15082E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.3037826405E-03 after     54 steps, step:  0.48169E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.7600064653E-03 after     55 steps, step:  0.72588E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.2409148512E-03 after     56 steps, step:  0.17959E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1427773667E-03 after     57 steps, step:  0.20475E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1368428954E-03 after     58 steps, step:  0.30957E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.2729987416E-03 after     59 steps, step:  0.26159E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.9552444282E-04 after     60 steps, step:  0.10418E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.8521073360E-04 after     61 steps, step:  0.64924E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1022375107E-03 after     62 steps, step:  0.11007E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.2018067149E-03 after     63 steps, step:  0.20280E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.8758102010E-04 after     64 steps, step:  0.85075E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.5370196399E-04 after     65 steps, step:  0.22934E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.4735596276E-04 after     66 steps, step:  0.44859E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.4371658059E-04 after     67 steps, step:  0.74353E-05
 energy increase:    -169.439046635943     to     -169.439046634977     decreasing step to  0.17760482E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.4290273710E-04 after     68 steps, step:  0.17760E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.3226863333E-04 after     69 steps, step:  0.14327E-04
 energy increase:    -169.439046637839     to     -169.439046637380     decreasing step to  0.71021824E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2643859782E-04 after     70 steps, step:  0.71022E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2084385619E-04 after     71 steps, step:  0.42010E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.2029340745E-04 after     72 steps, step:  0.28461E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1603882951E-04 after     73 steps, step:  0.17872E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1138626820E-04 after     74 steps, step:  0.81343E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1443769923E-04 after     75 steps, step:  0.21501E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1572103156E-04 after     76 steps, step:  0.12853E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.7317049929E-05 after     77 steps, step:  0.34434E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.5291837891E-05 after     78 steps, step:  0.72654E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.6499607870E-05 after     79 steps, step:  0.71412E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2030758604E-04 after     80 steps, step:  0.19888E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.6131490941E-05 after     81 steps, step:  0.39795E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4133091383E-05 after     82 steps, step:  0.31606E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4477847426E-05 after     83 steps, step:  0.71309E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1129594869E-04 after     84 steps, step:  0.94899E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4144549526E-05 after     85 steps, step:  0.32163E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.3084966973E-05 after     86 steps, step:  0.26815E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.3978044348E-05 after     87 steps, step:  0.41328E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4570016301E-05 after     88 steps, step:  0.75560E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1169040182E-04 after     89 steps, step:  0.13036E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.2559475876E-05 after     90 steps, step:  0.22343E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1944391108E-05 after     91 steps, step:  0.89264E-07
 mylbfgs> Energy and RMS force=    -169.4390466        0.1986625643E-05 after     92 steps, step:  0.35817E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4799738703E-05 after     93 steps, step:  0.60850E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2086554895E-05 after     94 steps, step:  0.31741E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1444197648E-05 after     95 steps, step:  0.30587E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1416596763E-05 after     96 steps, step:  0.28032E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4492405455E-05 after     97 steps, step:  0.42670E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1042990534E-05 after     98 steps, step:  0.71260E-07
 mylbfgs> Energy and RMS force=    -169.4390466        0.7376652569E-06 after     99 steps, step:  0.38407E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0015450875
 mylbfgs> Final energy is   -169.43904663896183    
 Plus  side of path:                     100 steps. Energy=    -169.4390466       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.420470940263        -169.429950636028        -169.444792186169       -0.243212459058952E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.444792186185        -169.456160594911       -0.356896546474843E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.456160594922        -169.463505314413       -0.430343741498973E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.463505314420        -169.468014471455       -0.475435311919625E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.468014471459        -169.470749974087       -0.502790338240402E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.470749974090        -169.472411057501       -0.519401172374785E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.472411057502        -169.473423947679       -0.529530074159652E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.473423947680        -169.474044124484       -0.535731842204825E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.474044124485        -169.474425050649       -0.539541103858028E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.474425050650        -169.474659539710       -0.541885994466043E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.474659539710        -169.474804096424       -0.543331561605385E-01
path> energy at ts, C and D and diff=    -169.420470940263        -169.474804096424        -169.474893295915       -0.544223556517807E-01
 path> golden section - pushoff, energy, delta, step:     -169.474893295915       -0.544223556517807E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.4749208        0.1840887699     after      0 steps
 energy increase:    -169.474920838054     to     -168.171997458986     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.4805505        0.2154021982     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.4856207        0.9907944969E-01 after      2 steps, step:  0.33972E-02
 mylbfgs> Energy and RMS force=    -169.4888387        0.9354798583E-01 after      3 steps, step:  0.44594E-02
 mylbfgs> Energy and RMS force=    -169.4942564        0.1344759678     after      4 steps, step:  0.10542E-01
 mylbfgs> Energy and RMS force=    -169.5038349        0.1942622085     after      5 steps, step:  0.21044E-01
 mylbfgs> Energy and RMS force=    -169.5220529        0.3487840214     after      6 steps, step:  0.62267E-01
 mylbfgs> Energy and RMS force=    -169.5462452        0.3224328051     after      7 steps, step:  0.56318E-01
 mylbfgs> Energy and RMS force=    -169.5812785        0.2947503516     after      8 steps, step:  0.42151E-01
 mylbfgs> Energy and RMS force=    -169.6242846        0.3411928515     after      9 steps, step:  0.81105E-01
 energy increase:    -169.624284603966     to     -169.616398075427     decreasing step to  0.37640226E-02
 mylbfgs> Energy and RMS force=    -169.6300523        0.2831448372     after     10 steps, step:  0.37640E-02
 mylbfgs> Energy and RMS force=    -169.6492668        0.1519821656     after     11 steps, step:  0.14224E-01
 mylbfgs> Energy and RMS force=    -169.6557736        0.1468384764     after     12 steps, step:  0.10709E-01
 mylbfgs> Energy and RMS force=    -169.6580437        0.4030240606     after     13 steps, step:  0.31064E-01
 mylbfgs> Energy and RMS force=    -169.6701365        0.1130507551     after     14 steps, step:  0.61101E-02
 mylbfgs> Energy and RMS force=    -169.6735868        0.9124643386E-01 after     15 steps, step:  0.52325E-02
 mylbfgs> Energy and RMS force=    -169.6800190        0.1185398471     after     16 steps, step:  0.18493E-01
 mylbfgs> Energy and RMS force=    -169.6857474        0.1371214043     after     17 steps, step:  0.21539E-01
 mylbfgs> Energy and RMS force=    -169.6899420        0.2257198052     after     18 steps, step:  0.46519E-01
 mylbfgs> Energy and RMS force=    -169.6962603        0.9219904643E-01 after     19 steps, step:  0.46563E-02
 mylbfgs> Energy and RMS force=    -169.6997483        0.9475321148E-01 after     20 steps, step:  0.66739E-02
 mylbfgs> Energy and RMS force=    -169.7052539        0.1149757432     after     21 steps, step:  0.20820E-01
 mylbfgs> Energy and RMS force=    -169.7101941        0.2691948452     after     22 steps, step:  0.41720E-01
 mylbfgs> Energy and RMS force=    -169.7181455        0.1222922375     after     23 steps, step:  0.24904E-01
 mylbfgs> Energy and RMS force=    -169.7229050        0.1132630381     after     24 steps, step:  0.16471E-01
 mylbfgs> Energy and RMS force=    -169.7319532        0.1623757339     after     25 steps, step:  0.44090E-01
 mylbfgs> Energy and RMS force=    -169.7497253        0.2971983275     after     26 steps, step:  0.94270E-01
 mylbfgs> Energy and RMS force=    -169.7656192        0.3319304465     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.7984962        0.3722664008     after     28 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8692885        0.4156945498     after     29 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.9497238        0.6691331937     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.0071083        0.5588721225     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.0262017        0.9974243472     after     32 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.1856495        0.4622128771     after     33 steps, step:  0.57921E-01
 mylbfgs> Energy and RMS force=    -170.2376634        0.3256580273     after     34 steps, step:  0.41688E-01
 mylbfgs> Energy and RMS force=    -170.2821601        0.3034972414     after     35 steps, step:  0.26882E-01
 mylbfgs> Energy and RMS force=    -170.3071922        0.4288169741     after     36 steps, step:  0.42445E-01
 mylbfgs> Energy and RMS force=    -170.3275139        0.1673657036     after     37 steps, step:  0.85034E-02
 mylbfgs> Energy and RMS force=    -170.3355846        0.1454221477     after     38 steps, step:  0.68243E-02
 mylbfgs> Energy and RMS force=    -170.3457163        0.1380357487     after     39 steps, step:  0.14840E-01
 mylbfgs> Energy and RMS force=    -170.3487361        0.2394701736     after     40 steps, step:  0.17765E-01
 mylbfgs> Energy and RMS force=    -170.3541828        0.6814662099E-01 after     41 steps, step:  0.45238E-02
 mylbfgs> Energy and RMS force=    -170.3553036        0.4767838781E-01 after     42 steps, step:  0.23458E-02
 mylbfgs> Energy and RMS force=    -170.3565447        0.4851882934E-01 after     43 steps, step:  0.49689E-02
 mylbfgs> Energy and RMS force=    -170.3570478        0.1142474266     after     44 steps, step:  0.73314E-02
 mylbfgs> Energy and RMS force=    -170.3581081        0.3937810540E-01 after     45 steps, step:  0.21115E-02
 mylbfgs> Energy and RMS force=    -170.3584629        0.3037623330E-01 after     46 steps, step:  0.16004E-02
 mylbfgs> Energy and RMS force=    -170.3589088        0.3593342054E-01 after     47 steps, step:  0.32500E-02
 mylbfgs> Energy and RMS force=    -170.3595548        0.3809045555E-01 after     48 steps, step:  0.52759E-02
 energy increase:    -170.359554798158     to     -170.359411111955     decreasing step to  0.99460872E-03
 mylbfgs> Energy and RMS force=    -170.3596828        0.3564866063E-01 after     49 steps, step:  0.99461E-03
 mylbfgs> Energy and RMS force=    -170.3603210        0.2524969369E-01 after     50 steps, step:  0.78808E-02
 mylbfgs> Energy and RMS force=    -170.3605267        0.4275796929E-01 after     51 steps, step:  0.48765E-02
 mylbfgs> Energy and RMS force=    -170.3607914        0.1798713152E-01 after     52 steps, step:  0.21235E-02
 mylbfgs> Energy and RMS force=    -170.3608876        0.1541518901E-01 after     53 steps, step:  0.10116E-02
 mylbfgs> Energy and RMS force=    -170.3610603        0.1597804368E-01 after     54 steps, step:  0.24367E-02
 energy increase:    -170.361060318068     to     -170.360945940961     decreasing step to  0.65839749E-03
 mylbfgs> Energy and RMS force=    -170.3611045        0.1392976284E-01 after     55 steps, step:  0.65840E-03
 mylbfgs> Energy and RMS force=    -170.3612829        0.1359679235E-01 after     56 steps, step:  0.43331E-02
 mylbfgs> Energy and RMS force=    -170.3613662        0.2122424437E-01 after     57 steps, step:  0.33544E-02
 mylbfgs> Energy and RMS force=    -170.3614501        0.1070007601E-01 after     58 steps, step:  0.23180E-02
 mylbfgs> Energy and RMS force=    -170.3614826        0.8904792159E-02 after     59 steps, step:  0.61179E-03
 mylbfgs> Energy and RMS force=    -170.3615214        0.8055031537E-02 after     60 steps, step:  0.11337E-02
 mylbfgs> Energy and RMS force=    -170.3615687        0.1459022836E-01 after     61 steps, step:  0.18427E-02
 mylbfgs> Energy and RMS force=    -170.3616184        0.8616513526E-02 after     62 steps, step:  0.16524E-02
 mylbfgs> Energy and RMS force=    -170.3616521        0.7616715746E-02 after     63 steps, step:  0.16777E-02
 mylbfgs> Energy and RMS force=    -170.3616747        0.7798543169E-02 after     64 steps, step:  0.14542E-02
 mylbfgs> Energy and RMS force=    -170.3616939        0.6143183738E-02 after     65 steps, step:  0.99182E-03
 mylbfgs> Energy and RMS force=    -170.3617070        0.5039649400E-02 after     66 steps, step:  0.75409E-03
 mylbfgs> Energy and RMS force=    -170.3617149        0.3954537635E-02 after     67 steps, step:  0.38613E-03
 mylbfgs> Energy and RMS force=    -170.3617215        0.3678243984E-02 after     68 steps, step:  0.35634E-03
 mylbfgs> Energy and RMS force=    -170.3617262        0.4388041565E-02 after     69 steps, step:  0.53832E-03
 mylbfgs> Energy and RMS force=    -170.3617297        0.2339188885E-02 after     70 steps, step:  0.15742E-03
 mylbfgs> Energy and RMS force=    -170.3617319        0.2185151160E-02 after     71 steps, step:  0.16290E-03
 mylbfgs> Energy and RMS force=    -170.3617342        0.2710583943E-02 after     72 steps, step:  0.30467E-03
 mylbfgs> Energy and RMS force=    -170.3617358        0.3201908659E-02 after     73 steps, step:  0.43069E-03
 mylbfgs> Energy and RMS force=    -170.3617373        0.1559295170E-02 after     74 steps, step:  0.80505E-04
 mylbfgs> Energy and RMS force=    -170.3617384        0.1336425197E-02 after     75 steps, step:  0.19085E-03
 mylbfgs> Energy and RMS force=    -170.3617393        0.1439890752E-02 after     76 steps, step:  0.20598E-03
 mylbfgs> Energy and RMS force=    -170.3617396        0.3285457925E-02 after     77 steps, step:  0.48519E-03
 mylbfgs> Energy and RMS force=    -170.3617406        0.7921639991E-03 after     78 steps, step:  0.78060E-04
 mylbfgs> Energy and RMS force=    -170.3617408        0.6741669153E-03 after     79 steps, step:  0.34733E-04
 mylbfgs> Energy and RMS force=    -170.3617411        0.7297612377E-03 after     80 steps, step:  0.94031E-04
 mylbfgs> Energy and RMS force=    -170.3617412        0.2095726962E-02 after     81 steps, step:  0.18290E-03
 mylbfgs> Energy and RMS force=    -170.3617416        0.6585733959E-03 after     82 steps, step:  0.39015E-04
 mylbfgs> Energy and RMS force=    -170.3617417        0.4425645043E-03 after     83 steps, step:  0.46028E-04
 mylbfgs> Energy and RMS force=    -170.3617418        0.4361534886E-03 after     84 steps, step:  0.85207E-04
 mylbfgs> Energy and RMS force=    -170.3617419        0.8705297775E-03 after     85 steps, step:  0.97648E-04
 mylbfgs> Energy and RMS force=    -170.3617420        0.4059107059E-03 after     86 steps, step:  0.69133E-04
 mylbfgs> Energy and RMS force=    -170.3617420        0.2922958872E-03 after     87 steps, step:  0.18536E-04
 mylbfgs> Energy and RMS force=    -170.3617421        0.2271029642E-03 after     88 steps, step:  0.38910E-04
 mylbfgs> Energy and RMS force=    -170.3617421        0.7017926153E-03 after     89 steps, step:  0.71496E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.2470480502E-03 after     90 steps, step:  0.12548E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.1763957245E-03 after     91 steps, step:  0.17934E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.1998031115E-03 after     92 steps, step:  0.25900E-04
 mylbfgs> Energy and RMS force=    -170.3617422        0.2223790483E-03 after     93 steps, step:  0.42199E-04
 energy increase:    -170.361742212775     to     -170.361742203541     decreasing step to  0.75254383E-05
 mylbfgs> Energy and RMS force=    -170.3617422        0.2177737789E-03 after     94 steps, step:  0.75254E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2317529396E-03 after     95 steps, step:  0.61019E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.3267611972E-03 after     96 steps, step:  0.60444E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1877639907E-03 after     97 steps, step:  0.41577E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1283931406E-03 after     98 steps, step:  0.69763E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1044655839E-03 after     99 steps, step:  0.16238E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1504026322E-03 after    100 steps, step:  0.22080E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.1117842988E-03 after    101 steps, step:  0.21127E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.5468185210E-04 after    102 steps, step:  0.30553E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4643139537E-04 after    103 steps, step:  0.38458E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.5020183678E-04 after    104 steps, step:  0.10448E-04
 energy increase:    -170.361742321050     to     -170.361742320627     decreasing step to  0.11648489E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4747719110E-04 after    105 steps, step:  0.11648E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.4397795620E-04 after    106 steps, step:  0.11326E-04
 mylbfgs> Energy and RMS force=    -170.3617423        0.6117258144E-04 after    107 steps, step:  0.90222E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.3843858049E-04 after    108 steps, step:  0.65418E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2212211851E-04 after    109 steps, step:  0.25785E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2037760752E-04 after    110 steps, step:  0.27905E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2052850299E-04 after    111 steps, step:  0.25620E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1622341389E-04 after    112 steps, step:  0.30172E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1945776891E-04 after    113 steps, step:  0.29272E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1285238971E-04 after    114 steps, step:  0.14709E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.7046176760E-05 after    115 steps, step:  0.46736E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.4837858450E-05 after    116 steps, step:  0.46243E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.5734591420E-05 after    117 steps, step:  0.46390E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.3782840774E-05 after    118 steps, step:  0.50747E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.4734209153E-05 after    119 steps, step:  0.11840E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.1272266087E-04 after    120 steps, step:  0.11572E-05
 mylbfgs> Energy and RMS force=    -170.3617423        0.2599213134E-05 after    121 steps, step:  0.47062E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1861865857E-05 after    122 steps, step:  0.82288E-07
 mylbfgs> Energy and RMS force=    -170.3617423        0.2066853890E-05 after    123 steps, step:  0.31712E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.4861941063E-05 after    124 steps, step:  0.37642E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.2384280557E-05 after    125 steps, step:  0.14049E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1458839679E-05 after    126 steps, step:  0.25839E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1368947586E-05 after    127 steps, step:  0.17198E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.3361230804E-05 after    128 steps, step:  0.40408E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.1080587404E-05 after    129 steps, step:  0.13191E-06
 mylbfgs> Energy and RMS force=    -170.3617423        0.7388016044E-06 after    130 steps, step:  0.90849E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016509944
 mylbfgs> Final energy is   -170.36174232530135    
 Minus side of path:                     131 steps. Energy=    -170.3617423       time=       0.01
 path> number of entries in EofS file=   232
 Frames will be dumped to points.path.xyz with probability     0.2020/    0.1538 steps on the plus/minus sides
 Transition state will be frame number     23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4390466 0.18576E-01     -169.4204709 0.94127         -170.3617423   2.019   1.264   2.347  16.189
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.361742325301350 RMS=        0.000000738801604
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
        *NEW* (Placed in 8)                                     Known (#7)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961827 RMS=        0.000000737665257
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.632598826     for      1 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961827 RMS=        0.000000737665257
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.441811152     for      2 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961742 RMS=        0.000000737665256
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.952011747     for      3 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961798 RMS=        0.000000737665257
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.014370559     for      4 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961770 RMS=        0.000000737665256
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.649899401     for      5 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961742 RMS=        0.000000737665254
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.391335925     for      6 and      8
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638961685 RMS=        0.000000737665255
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.264213532     for      7 and      8
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 7 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.574969E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.986889667178        -169.003727658913        -169.029813841661       -0.429241744825504E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.029813841689        -169.050671397296       -0.637817301178814E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.050671397317        -169.064891460196       -0.780017930178474E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.064891460210        -169.074047543975       -0.871578767964820E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.074047543983        -169.079809602210       -0.929199350318299E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.079809602216        -169.083400837954       -0.965111707755568E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.083400837957        -169.085629536712       -0.987398695335173E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.085629536714        -169.087009903752       -0.100120236574014    
path> energy at ts, C and D and diff=    -168.986889667178        -169.087009903754        -169.087864013216       -0.100974346037503    
path> energy at ts, C and D and diff=    -168.986889667178        -169.087864013217        -169.088392230504       -0.101502563325681    
path> energy at ts, C and D and diff=    -168.986889667178        -169.088392230505        -169.088718812370       -0.101829145191971    
path> energy at ts, C and D and diff=    -168.986889667178        -169.088718812371        -169.088920697266       -0.102031030087204    
 path> golden section + pushoff, energy, delta, step:     -169.088920697266       -0.102031030087204        0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0889831        0.1804507042     after      0 steps
 energy increase:    -169.088983090114     to     -168.017896618449     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0973721        0.1803043404     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.1035250        0.1309564985     after      2 steps, step:  0.50642E-02
 mylbfgs> Energy and RMS force=    -169.1172079        0.1987367706     after      3 steps, step:  0.17330E-01
 mylbfgs> Energy and RMS force=    -169.1402282        0.3359514146     after      4 steps, step:  0.34328E-01
 mylbfgs> Energy and RMS force=    -169.1990873        0.5930488434     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2519094        0.7574736026     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2952248        0.7410661556     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4080681        0.3676815901     after      8 steps, step:  0.30127E-01
 mylbfgs> Energy and RMS force=    -169.4679640        0.3356945487     after      9 steps, step:  0.51169E-01
 mylbfgs> Energy and RMS force=    -169.4940110        0.2957344178     after     10 steps, step:  0.30473E-01
 mylbfgs> Energy and RMS force=    -169.5249401        0.2600228414     after     11 steps, step:  0.28912E-01
 mylbfgs> Energy and RMS force=    -169.5609128        0.3749391367     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.5908653        0.3897105462     after     13 steps, step:  0.62680E-01
 mylbfgs> Energy and RMS force=    -169.6073270        0.2270261602     after     14 steps, step:  0.15924E-01
 mylbfgs> Energy and RMS force=    -169.6164430        0.1092382269     after     15 steps, step:  0.11651E-01
 mylbfgs> Energy and RMS force=    -169.6217923        0.9480901873E-01 after     16 steps, step:  0.11090E-01
 mylbfgs> Energy and RMS force=    -169.6270959        0.1495349743     after     17 steps, step:  0.14271E-01
 mylbfgs> Energy and RMS force=    -169.6307836        0.9625858242E-01 after     18 steps, step:  0.10666E-01
 mylbfgs> Energy and RMS force=    -169.6326975        0.7012844131E-01 after     19 steps, step:  0.33232E-02
 mylbfgs> Energy and RMS force=    -169.6369788        0.6726742867E-01 after     20 steps, step:  0.12909E-01
 mylbfgs> Energy and RMS force=    -169.6408171        0.8245521367E-01 after     21 steps, step:  0.15024E-01
 mylbfgs> Energy and RMS force=    -169.6452391        0.1644074890     after     22 steps, step:  0.36586E-01
 mylbfgs> Energy and RMS force=    -169.6518239        0.1031636595     after     23 steps, step:  0.15248E-01
 mylbfgs> Energy and RMS force=    -169.6616598        0.1524658079     after     24 steps, step:  0.30069E-01
 mylbfgs> Energy and RMS force=    -169.6786642        0.2685469406     after     25 steps, step:  0.67060E-01
 mylbfgs> Energy and RMS force=    -169.7006246        0.4065067871     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.7365618        0.4400100362     after     27 steps, step:  0.95928E-01
 mylbfgs> Energy and RMS force=    -169.8304513        0.4197959849     after     28 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.9196889        0.4555481954     after     29 steps, step:  0.50893E-01
 mylbfgs> Energy and RMS force=    -170.0147040        0.5622100643     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.1653623        0.7513665355     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.2834802        0.7416824123     after     32 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.4278513        0.8027971997     after     33 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.6583141        0.8154990545     after     34 steps, step:  0.83019E-01
 mylbfgs> Energy and RMS force=    -170.8390839        0.6750732993     after     35 steps, step:  0.62811E-01
 mylbfgs> Energy and RMS force=    -171.0396501        0.7024137013     after     36 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.1587193        0.8522167435     after     37 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.3195308        0.4546195467     after     38 steps, step:  0.66051E-01
 mylbfgs> Energy and RMS force=    -171.4032043        0.3585001578     after     39 steps, step:  0.31763E-01
 mylbfgs> Energy and RMS force=    -171.5072099        0.4032274094     after     40 steps, step:  0.65261E-01
 mylbfgs> Energy and RMS force=    -171.5963621        0.5234848754     after     41 steps, step:  0.71748E-01
 mylbfgs> Energy and RMS force=    -171.6855358        0.3734401073     after     42 steps, step:  0.86067E-01
 mylbfgs> Energy and RMS force=    -171.7457900        0.2857187157     after     43 steps, step:  0.36305E-01
 mylbfgs> Energy and RMS force=    -171.7950551        0.2921346293     after     44 steps, step:  0.57174E-01
 mylbfgs> Energy and RMS force=    -171.8222090        0.2112071303     after     45 steps, step:  0.38207E-01
 mylbfgs> Energy and RMS force=    -171.8374073        0.1269202770     after     46 steps, step:  0.12798E-01
 mylbfgs> Energy and RMS force=    -171.8470840        0.1294111121     after     47 steps, step:  0.20846E-01
 mylbfgs> Energy and RMS force=    -171.8501419        0.1222137564     after     48 steps, step:  0.11705E-01
 mylbfgs> Energy and RMS force=    -171.8523829        0.5574248399E-01 after     49 steps, step:  0.28975E-02
 mylbfgs> Energy and RMS force=    -171.8538796        0.3622398117E-01 after     50 steps, step:  0.47577E-02
 mylbfgs> Energy and RMS force=    -171.8547774        0.3159025258E-01 after     51 steps, step:  0.50460E-02
 mylbfgs> Energy and RMS force=    -171.8555158        0.3925261510E-01 after     52 steps, step:  0.76961E-02
 energy increase:    -171.855515806203     to     -171.855334578722     decreasing step to  0.53168247E-03
 mylbfgs> Energy and RMS force=    -171.8556121        0.3098788215E-01 after     53 steps, step:  0.53168E-03
 mylbfgs> Energy and RMS force=    -171.8558261        0.1082471115E-01 after     54 steps, step:  0.17931E-02
 mylbfgs> Energy and RMS force=    -171.8558664        0.1007770590E-01 after     55 steps, step:  0.64639E-03
 mylbfgs> Energy and RMS force=    -171.8559425        0.1151659746E-01 after     56 steps, step:  0.20297E-02
 energy increase:    -171.855942475287     to     -171.855930342811     decreasing step to  0.17180209E-03
 mylbfgs> Energy and RMS force=    -171.8559518        0.9124883220E-02 after     57 steps, step:  0.17180E-03
 mylbfgs> Energy and RMS force=    -171.8559778        0.4513801922E-02 after     58 steps, step:  0.80720E-03
 mylbfgs> Energy and RMS force=    -171.8559873        0.4786543685E-02 after     59 steps, step:  0.42183E-03
 mylbfgs> Energy and RMS force=    -171.8560013        0.6902627101E-02 after     60 steps, step:  0.10288E-02
 mylbfgs> Energy and RMS force=    -171.8560068        0.4994104113E-02 after     61 steps, step:  0.72050E-03
 mylbfgs> Energy and RMS force=    -171.8560111        0.2045499989E-02 after     62 steps, step:  0.27132E-03
 mylbfgs> Energy and RMS force=    -171.8560133        0.1597149638E-02 after     63 steps, step:  0.14828E-03
 mylbfgs> Energy and RMS force=    -171.8560167        0.1840055795E-02 after     64 steps, step:  0.37908E-03
 energy increase:    -171.856016663116     to     -171.856016454721     decreasing step to  0.60223519E-04
 mylbfgs> Energy and RMS force=    -171.8560172        0.1597435505E-02 after     65 steps, step:  0.60224E-04
 mylbfgs> Energy and RMS force=    -171.8560202        0.1365879230E-02 after     66 steps, step:  0.56240E-03
 mylbfgs> Energy and RMS force=    -171.8560208        0.3165309577E-02 after     67 steps, step:  0.46442E-03
 mylbfgs> Energy and RMS force=    -171.8560221        0.6307054552E-03 after     68 steps, step:  0.96265E-04
 mylbfgs> Energy and RMS force=    -171.8560222        0.4169958355E-03 after     69 steps, step:  0.67273E-04
 mylbfgs> Energy and RMS force=    -171.8560223        0.2695237059E-03 after     70 steps, step:  0.60273E-04
 mylbfgs> Energy and RMS force=    -171.8560223        0.5572623335E-03 after     71 steps, step:  0.49812E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1705476997E-03 after     72 steps, step:  0.26871E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1366755638E-03 after     73 steps, step:  0.13322E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1281778099E-03 after     74 steps, step:  0.37468E-04
 energy increase:    -171.856022410881     to     -171.856022398948     decreasing step to  0.36338825E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.1113196916E-03 after     75 steps, step:  0.36339E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.7647726133E-04 after     76 steps, step:  0.25415E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1289859602E-03 after     77 steps, step:  0.16801E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.5500044150E-04 after     78 steps, step:  0.59787E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.2436295391E-04 after     79 steps, step:  0.23607E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.1834058860E-04 after     80 steps, step:  0.15795E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.1782801797E-04 after     81 steps, step:  0.35903E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.3759555197E-04 after     82 steps, step:  0.30226E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.5988441568E-05 after     83 steps, step:  0.71545E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.3571066836E-05 after     84 steps, step:  0.30244E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.3345151134E-05 after     85 steps, step:  0.51750E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.3325560890E-05 after     86 steps, step:  0.51480E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.5316974165E-05 after     87 steps, step:  0.70590E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.1828244469E-05 after     88 steps, step:  0.17508E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.1358593123E-05 after     89 steps, step:  0.13895E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.1121418475E-05 after     90 steps, step:  0.24462E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.4098910570E-05 after     91 steps, step:  0.24694E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.4716125852E-06 after     92 steps, step:  0.11654E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0025931384
 mylbfgs> Final energy is   -171.85602242884428    
 Plus  side of path:                      93 steps. Energy=    -171.8560224       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.986889667178        -169.002561483039        -169.024584067908       -0.376944007292366E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.024584067930        -169.040316245495       -0.534265783170440E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.040316245510        -169.049926729469       -0.630370622908174E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.049926729478        -169.055551529162       -0.686618619834576E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.055551529167        -169.058834580191       -0.719449130129135E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.058834580194        -169.060771164109       -0.738814969308805E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.060771164111        -169.061928112872       -0.750384456933659E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.061928112873        -169.062626775337       -0.757371081589895E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.062626775338        -169.063052049876       -0.761623826977598E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.063052049876        -169.063312328284       -0.764226611058518E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.063312328285        -169.063472197711       -0.765825305322778E-01
path> energy at ts, C and D and diff=    -168.986889667178        -169.063472197711        -169.063570620116       -0.766809529379486E-01
 path> golden section - pushoff, energy, delta, step:     -169.063570620116       -0.766809529379486E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0636010        0.1646927094     after      0 steps
 energy increase:    -169.063600974925     to     -167.946608242734     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0692799        0.2051044284     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0743190        0.1031766995     after      2 steps, step:  0.36922E-02
 mylbfgs> Energy and RMS force=    -169.0781635        0.1019790391     after      3 steps, step:  0.56761E-02
 mylbfgs> Energy and RMS force=    -169.0839248        0.1391821014     after      4 steps, step:  0.11532E-01
 mylbfgs> Energy and RMS force=    -169.0939515        0.2038496551     after      5 steps, step:  0.24278E-01
 mylbfgs> Energy and RMS force=    -169.1089689        0.2581971742     after      6 steps, step:  0.49614E-01
 mylbfgs> Energy and RMS force=    -169.1286603        0.2168581612     after      7 steps, step:  0.43590E-01
 mylbfgs> Energy and RMS force=    -169.1560530        0.2289721221     after      8 steps, step:  0.73764E-01
 mylbfgs> Energy and RMS force=    -169.1712204        0.4450951280     after      9 steps, step:  0.52625E-01
 mylbfgs> Energy and RMS force=    -169.1927597        0.1798139687     after     10 steps, step:  0.10631E-01
 mylbfgs> Energy and RMS force=    -169.2008862        0.1238536240     after     11 steps, step:  0.10003E-01
 mylbfgs> Energy and RMS force=    -169.2084193        0.1330531970     after     12 steps, step:  0.17676E-01
 mylbfgs> Energy and RMS force=    -169.2159665        0.2375919563     after     13 steps, step:  0.29757E-01
 mylbfgs> Energy and RMS force=    -169.2245708        0.1189335720     after     14 steps, step:  0.20630E-01
 mylbfgs> Energy and RMS force=    -169.2303419        0.1177877404     after     15 steps, step:  0.16046E-01
 mylbfgs> Energy and RMS force=    -169.2402711        0.1544799448     after     16 steps, step:  0.35972E-01
 mylbfgs> Energy and RMS force=    -169.2526970        0.3383628219     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2687206        0.1960249316     after     18 steps, step:  0.30817E-01
 mylbfgs> Energy and RMS force=    -169.2804807        0.1482923872     after     19 steps, step:  0.10849E-01
 mylbfgs> Energy and RMS force=    -169.2888106        0.1652568296     after     20 steps, step:  0.54814E-01
 mylbfgs> Energy and RMS force=    -169.2969282        0.2135518397     after     21 steps, step:  0.22240E-01
 mylbfgs> Energy and RMS force=    -169.3049816        0.1066846581     after     22 steps, step:  0.73078E-02
 mylbfgs> Energy and RMS force=    -169.3099710        0.1053636417     after     23 steps, step:  0.17606E-01
 mylbfgs> Energy and RMS force=    -169.3161378        0.1290591628     after     24 steps, step:  0.25909E-01
 mylbfgs> Energy and RMS force=    -169.3215408        0.2424791425     after     25 steps, step:  0.44273E-01
 mylbfgs> Energy and RMS force=    -169.3290847        0.1033373377     after     26 steps, step:  0.66320E-02
 mylbfgs> Energy and RMS force=    -169.3338980        0.1005387614     after     27 steps, step:  0.10474E-01
 mylbfgs> Energy and RMS force=    -169.3388386        0.1100959969     after     28 steps, step:  0.14859E-01
 mylbfgs> Energy and RMS force=    -169.3457544        0.2475932194     after     29 steps, step:  0.47305E-01
 mylbfgs> Energy and RMS force=    -169.3555302        0.1123486438     after     30 steps, step:  0.21581E-01
 mylbfgs> Energy and RMS force=    -169.3612422        0.1063855424     after     31 steps, step:  0.10513E-01
 mylbfgs> Energy and RMS force=    -169.3697620        0.1834124710     after     32 steps, step:  0.37041E-01
 mylbfgs> Energy and RMS force=    -169.3768734        0.2345205499     after     33 steps, step:  0.48433E-01
 mylbfgs> Energy and RMS force=    -169.3843712        0.1396776674     after     34 steps, step:  0.11451E-01
 mylbfgs> Energy and RMS force=    -169.3953086        0.1371858334     after     35 steps, step:  0.43900E-01
 mylbfgs> Energy and RMS force=    -169.4032448        0.1409509221     after     36 steps, step:  0.25243E-01
 energy increase:    -169.403244842220     to     -169.401331279583     decreasing step to  0.77207744E-02
 mylbfgs> Energy and RMS force=    -169.4064209        0.1341492768     after     37 steps, step:  0.77208E-02
 mylbfgs> Energy and RMS force=    -169.4203972        0.9138476331E-01 after     38 steps, step:  0.61632E-01
 energy increase:    -169.420397224443     to     -169.418014379354     decreasing step to  0.21312793E-02
 mylbfgs> Energy and RMS force=    -169.4214460        0.8202580165E-01 after     39 steps, step:  0.21313E-02
 mylbfgs> Energy and RMS force=    -169.4256842        0.7679670649E-01 after     40 steps, step:  0.19178E-01
 mylbfgs> Energy and RMS force=    -169.4261621        0.1658361573     after     41 steps, step:  0.11456E-01
 mylbfgs> Energy and RMS force=    -169.4282675        0.5590114114E-01 after     42 steps, step:  0.34748E-02
 mylbfgs> Energy and RMS force=    -169.4290554        0.4529776039E-01 after     43 steps, step:  0.35184E-02
 mylbfgs> Energy and RMS force=    -169.4304267        0.7245451604E-01 after     44 steps, step:  0.84071E-02
 mylbfgs> Energy and RMS force=    -169.4323466        0.8393960103E-01 after     45 steps, step:  0.12875E-01
 mylbfgs> Energy and RMS force=    -169.4340748        0.1293142655     after     46 steps, step:  0.22503E-01
 mylbfgs> Energy and RMS force=    -169.4359236        0.6574122458E-01 after     47 steps, step:  0.88493E-02
 mylbfgs> Energy and RMS force=    -169.4365150        0.2508701975E-01 after     48 steps, step:  0.48795E-02
 mylbfgs> Energy and RMS force=    -169.4367315        0.2269817143E-01 after     49 steps, step:  0.19585E-02
 mylbfgs> Energy and RMS force=    -169.4371846        0.2882584955E-01 after     50 steps, step:  0.48044E-02
 energy increase:    -169.437184649391     to     -169.437132750019     decreasing step to  0.66425869E-03
 mylbfgs> Energy and RMS force=    -169.4372653        0.2339501325E-01 after     51 steps, step:  0.66426E-03
 mylbfgs> Energy and RMS force=    -169.4375926        0.1975922176E-01 after     52 steps, step:  0.48709E-02
 mylbfgs> Energy and RMS force=    -169.4377967        0.2481383345E-01 after     53 steps, step:  0.36502E-02
 mylbfgs> Energy and RMS force=    -169.4379996        0.3949082114E-01 after     54 steps, step:  0.78068E-02
 mylbfgs> Energy and RMS force=    -169.4382080        0.1447059619E-01 after     55 steps, step:  0.11618E-02
 mylbfgs> Energy and RMS force=    -169.4382993        0.1478070846E-01 after     56 steps, step:  0.11598E-02
 mylbfgs> Energy and RMS force=    -169.4384141        0.1448835185E-01 after     57 steps, step:  0.19602E-02
 energy increase:    -169.438414136851     to     -169.438349802347     decreasing step to  0.50965554E-03
 mylbfgs> Energy and RMS force=    -169.4384443        0.1359723110E-01 after     58 steps, step:  0.50966E-03
 mylbfgs> Energy and RMS force=    -169.4385915        0.1135919746E-01 after     59 steps, step:  0.43290E-02
 mylbfgs> Energy and RMS force=    -169.4386633        0.2560848479E-01 after     60 steps, step:  0.38223E-02
 mylbfgs> Energy and RMS force=    -169.4387690        0.1050324673E-01 after     61 steps, step:  0.24372E-02
 mylbfgs> Energy and RMS force=    -169.4388104        0.8166919406E-02 after     62 steps, step:  0.11060E-02
 mylbfgs> Energy and RMS force=    -169.4388410        0.1166586353E-01 after     63 steps, step:  0.13878E-02
 mylbfgs> Energy and RMS force=    -169.4388724        0.7156478749E-02 after     64 steps, step:  0.10920E-02
 mylbfgs> Energy and RMS force=    -169.4388944        0.6847777474E-02 after     65 steps, step:  0.60347E-03
 mylbfgs> Energy and RMS force=    -169.4389263        0.1496790282E-01 after     66 steps, step:  0.21844E-02
 mylbfgs> Energy and RMS force=    -169.4389568        0.8479407316E-02 after     67 steps, step:  0.11155E-02
 mylbfgs> Energy and RMS force=    -169.4389718        0.5761860667E-02 after     68 steps, step:  0.26381E-03
 mylbfgs> Energy and RMS force=    -169.4389945        0.5800774377E-02 after     69 steps, step:  0.11589E-02
 mylbfgs> Energy and RMS force=    -169.4390030        0.1160408068E-01 after     70 steps, step:  0.13822E-02
 mylbfgs> Energy and RMS force=    -169.4390147        0.5164919315E-02 after     71 steps, step:  0.20008E-03
 mylbfgs> Energy and RMS force=    -169.4390222        0.3240754974E-02 after     72 steps, step:  0.60018E-03
 mylbfgs> Energy and RMS force=    -169.4390262        0.3214212968E-02 after     73 steps, step:  0.50833E-03
 mylbfgs> Energy and RMS force=    -169.4390326        0.4770443039E-02 after     74 steps, step:  0.89042E-03
 mylbfgs> Energy and RMS force=    -169.4390336        0.6350886566E-02 after     75 steps, step:  0.63719E-03
 mylbfgs> Energy and RMS force=    -169.4390375        0.1842081071E-02 after     76 steps, step:  0.31210E-03
 mylbfgs> Energy and RMS force=    -169.4390384        0.1399723691E-02 after     77 steps, step:  0.10330E-03
 mylbfgs> Energy and RMS force=    -169.4390399        0.1660564503E-02 after     78 steps, step:  0.23311E-03
 mylbfgs> Energy and RMS force=    -169.4390403        0.3651258820E-02 after     79 steps, step:  0.25153E-03
 mylbfgs> Energy and RMS force=    -169.4390414        0.1321511461E-02 after     80 steps, step:  0.72438E-04
 mylbfgs> Energy and RMS force=    -169.4390420        0.1041880591E-02 after     81 steps, step:  0.97472E-04
 mylbfgs> Energy and RMS force=    -169.4390427        0.1378172462E-02 after     82 steps, step:  0.17723E-03
 mylbfgs> Energy and RMS force=    -169.4390435        0.1431866893E-02 after     83 steps, step:  0.22527E-03
 energy increase:    -169.439043482062     to     -169.439043062837     decreasing step to  0.40027951E-04
 mylbfgs> Energy and RMS force=    -169.4390437        0.1252725787E-02 after     84 steps, step:  0.40028E-04
 mylbfgs> Energy and RMS force=    -169.4390443        0.7738068213E-03 after     85 steps, step:  0.23946E-03
 mylbfgs> Energy and RMS force=    -169.4390446        0.7295419658E-03 after     86 steps, step:  0.12284E-03
 energy increase:    -169.439044609567     to     -169.439044000920     decreasing step to  0.26571072E-04
 mylbfgs> Energy and RMS force=    -169.4390447        0.5741894064E-03 after     87 steps, step:  0.26571E-04
 mylbfgs> Energy and RMS force=    -169.4390451        0.6755578041E-03 after     88 steps, step:  0.16069E-03
 mylbfgs> Energy and RMS force=    -169.4390454        0.9272513897E-03 after     89 steps, step:  0.15244E-03
 mylbfgs> Energy and RMS force=    -169.4390458        0.8402636574E-03 after     90 steps, step:  0.30406E-03
 mylbfgs> Energy and RMS force=    -169.4390460        0.5592088139E-03 after     91 steps, step:  0.56604E-04
 mylbfgs> Energy and RMS force=    -169.4390461        0.4764011285E-03 after     92 steps, step:  0.55403E-04
 mylbfgs> Energy and RMS force=    -169.4390462        0.6153142641E-03 after     93 steps, step:  0.66740E-04
 mylbfgs> Energy and RMS force=    -169.4390463        0.3625523396E-03 after     94 steps, step:  0.77860E-04
 mylbfgs> Energy and RMS force=    -169.4390463        0.3148224665E-03 after     95 steps, step:  0.51682E-04
 mylbfgs> Energy and RMS force=    -169.4390464        0.4198262976E-03 after     96 steps, step:  0.79411E-04
 mylbfgs> Energy and RMS force=    -169.4390464        0.4027862310E-03 after     97 steps, step:  0.56731E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.2552522312E-03 after     98 steps, step:  0.25034E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.2122481615E-03 after     99 steps, step:  0.28146E-04
 mylbfgs> Energy and RMS force=    -169.4390465        0.3208578551E-03 after    100 steps, step:  0.41448E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.2141411986E-03 after    101 steps, step:  0.38738E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1812899710E-03 after    102 steps, step:  0.28672E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1775426223E-03 after    103 steps, step:  0.23790E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1304280270E-03 after    104 steps, step:  0.16053E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1104768530E-03 after    105 steps, step:  0.16079E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1314717609E-03 after    106 steps, step:  0.12753E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.8709094229E-04 after    107 steps, step:  0.97820E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.8321388045E-04 after    108 steps, step:  0.13079E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.1335581744E-03 after    109 steps, step:  0.21157E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.9255332387E-04 after    110 steps, step:  0.15875E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.8271723121E-04 after    111 steps, step:  0.15643E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.7003367921E-04 after    112 steps, step:  0.10162E-04
 mylbfgs> Energy and RMS force=    -169.4390466        0.4739883772E-04 after    113 steps, step:  0.46284E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.5235669812E-04 after    114 steps, step:  0.62317E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.4312532731E-04 after    115 steps, step:  0.37789E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.3413582246E-04 after    116 steps, step:  0.22264E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.3680354777E-04 after    117 steps, step:  0.62779E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.6636946069E-04 after    118 steps, step:  0.68551E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.2780581542E-04 after    119 steps, step:  0.10319E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.2023642210E-04 after    120 steps, step:  0.21808E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.2508123137E-04 after    121 steps, step:  0.38110E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.3471470912E-04 after    122 steps, step:  0.64452E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.5777698079E-04 after    123 steps, step:  0.85241E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1816119279E-04 after    124 steps, step:  0.26084E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1437696857E-04 after    125 steps, step:  0.67436E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1592323796E-04 after    126 steps, step:  0.26969E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.3613825489E-04 after    127 steps, step:  0.40547E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1076416680E-04 after    128 steps, step:  0.11582E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.7714660351E-05 after    129 steps, step:  0.10803E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.8619142045E-05 after    130 steps, step:  0.18370E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.1828038011E-04 after    131 steps, step:  0.20075E-05
 mylbfgs> Energy and RMS force=    -169.4390466        0.5932859087E-05 after    132 steps, step:  0.46343E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4604488876E-05 after    133 steps, step:  0.26402E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4962282995E-05 after    134 steps, step:  0.45840E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.8139920038E-05 after    135 steps, step:  0.76402E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4374973911E-05 after    136 steps, step:  0.54473E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.3196039564E-05 after    137 steps, step:  0.14049E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2837281732E-05 after    138 steps, step:  0.54055E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.5286040527E-05 after    139 steps, step:  0.61083E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2253102292E-05 after    140 steps, step:  0.40205E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2042882106E-05 after    141 steps, step:  0.21240E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.2490934380E-05 after    142 steps, step:  0.42676E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.4754402659E-05 after    143 steps, step:  0.57509E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1898868640E-05 after    144 steps, step:  0.70919E-07
 mylbfgs> Energy and RMS force=    -169.4390466        0.1561037649E-05 after    145 steps, step:  0.10840E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1862901615E-05 after    146 steps, step:  0.23274E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.3587231500E-05 after    147 steps, step:  0.40214E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.1217747510E-05 after    148 steps, step:  0.15683E-06
 mylbfgs> Energy and RMS force=    -169.4390466        0.7524107598E-06 after    149 steps, step:  0.42970E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014859457
 mylbfgs> Final energy is   -169.43904663896328    
 Minus side of path:                     150 steps. Energy=    -169.4390466       time=       0.01
 path> number of entries in EofS file=   244
 Frames will be dumped to points.path.xyz with probability     0.2174/    0.1342 steps on the plus/minus sides
 Transition state will be frame number     34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.8560224  2.8691         -168.9868897 0.45216         -169.4390466   4.164   2.114   1.924  19.745
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.439046638963276 RMS=        0.000000752410760
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
        *NEW* (Placed in 9)                                     Known (#8)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844284 RMS=        0.000000471612585
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.841748671     for      1 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844369 RMS=        0.000000471612584
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.189619303     for      2 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844341 RMS=        0.000000471612583
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.142678479     for      3 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844312 RMS=        0.000000471612582
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.891201549     for      4 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844341 RMS=        0.000000471612580
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.103308897     for      5 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844341 RMS=        0.000000471612580
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.162380378     for      6 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844369 RMS=        0.000000471612579
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.581899744     for      7 and      9
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428844369 RMS=        0.000000471612580
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.113885338     for      8 and      9
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 8 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.415486E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -167.894741325448        -167.908016015926        -167.929007243432       -0.342659179840439E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.929007243454        -167.945292189321       -0.505508638728713E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.945292189336        -167.955889980105       -0.611486546567050E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.955889980114        -167.962414645878       -0.676733204301740E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.962414645884        -167.966374792814       -0.716334673659844E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.966374792817        -167.968778534751       -0.740372093033557E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.968778534753        -167.970243401442       -0.755020759940521E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.970243401443        -167.971139844698       -0.763985192501764E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.971139844699        -167.971690244779       -0.769489193313575E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.971690244780        -167.972028967172       -0.772876417244674E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.972028967173        -167.972237744382       -0.774964189342313E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.972237744382        -167.972366556916       -0.776252314685735E-01
 path> golden section + pushoff, energy, delta, step:     -167.972366556916       -0.776252314685735E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9724063        0.1844146211     after      0 steps
 energy increase:    -167.972406328086     to     -166.932524964635     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.9809347        0.2107964216     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.9875208        0.1380806166     after      2 steps, step:  0.54035E-02
 mylbfgs> Energy and RMS force=    -167.9957787        0.1591164057     after      3 steps, step:  0.10737E-01
 mylbfgs> Energy and RMS force=    -168.0084439        0.2141148108     after      4 steps, step:  0.19247E-01
 mylbfgs> Energy and RMS force=    -168.0369987        0.3910459287     after      5 steps, step:  0.55966E-01
 mylbfgs> Energy and RMS force=    -168.0637745        0.5342111627     after      6 steps, step:  0.94116E-01
 mylbfgs> Energy and RMS force=    -168.1126342        0.3406099835     after      7 steps, step:  0.17076E-01
 mylbfgs> Energy and RMS force=    -168.1736541        0.2949067205     after      8 steps, step:  0.50070E-01
 mylbfgs> Energy and RMS force=    -168.2158057        0.3740919344     after      9 steps, step:  0.57470E-01
 mylbfgs> Energy and RMS force=    -168.2399030        0.3553170634     after     10 steps, step:  0.43766E-01
 mylbfgs> Energy and RMS force=    -168.2592883        0.1741392702     after     11 steps, step:  0.98569E-02
 mylbfgs> Energy and RMS force=    -168.2689898        0.1664490801     after     12 steps, step:  0.90597E-02
 mylbfgs> Energy and RMS force=    -168.2809600        0.1882455118     after     13 steps, step:  0.20390E-01
 mylbfgs> Energy and RMS force=    -168.2900807        0.2672223847     after     14 steps, step:  0.32787E-01
 mylbfgs> Energy and RMS force=    -168.2987842        0.1221168650     after     15 steps, step:  0.86206E-02
 mylbfgs> Energy and RMS force=    -168.3047407        0.1062916974     after     16 steps, step:  0.11975E-01
 mylbfgs> Energy and RMS force=    -168.3091479        0.9954346262E-01 after     17 steps, step:  0.13733E-01
 mylbfgs> Energy and RMS force=    -168.3112760        0.1993740383     after     18 steps, step:  0.20805E-01
 mylbfgs> Energy and RMS force=    -168.3153623        0.6737886530E-01 after     19 steps, step:  0.36797E-02
 mylbfgs> Energy and RMS force=    -168.3168445        0.6269594450E-01 after     20 steps, step:  0.34117E-02
 mylbfgs> Energy and RMS force=    -168.3191411        0.7485582448E-01 after     21 steps, step:  0.80976E-02
 mylbfgs> Energy and RMS force=    -168.3197243        0.1974057393     after     22 steps, step:  0.17132E-01
 mylbfgs> Energy and RMS force=    -168.3228521        0.5851256264E-01 after     23 steps, step:  0.30995E-02
 mylbfgs> Energy and RMS force=    -168.3236939        0.4033903258E-01 after     24 steps, step:  0.30185E-02
 mylbfgs> Energy and RMS force=    -168.3246141        0.4512323399E-01 after     25 steps, step:  0.61779E-02
 mylbfgs> Energy and RMS force=    -168.3257749        0.6518326384E-01 after     26 steps, step:  0.85062E-02
 mylbfgs> Energy and RMS force=    -168.3267711        0.5821430338E-01 after     27 steps, step:  0.11661E-01
 mylbfgs> Energy and RMS force=    -168.3275192        0.3938204453E-01 after     28 steps, step:  0.30593E-02
 mylbfgs> Energy and RMS force=    -168.3285313        0.4640404109E-01 after     29 steps, step:  0.65593E-02
 mylbfgs> Energy and RMS force=    -168.3297598        0.6679353912E-01 after     30 steps, step:  0.10929E-01
 mylbfgs> Energy and RMS force=    -168.3318357        0.8008766185E-01 after     31 steps, step:  0.26635E-01
 mylbfgs> Energy and RMS force=    -168.3342080        0.7361543693E-01 after     32 steps, step:  0.20146E-01
 mylbfgs> Energy and RMS force=    -168.3382833        0.1016869551     after     33 steps, step:  0.41390E-01
 mylbfgs> Energy and RMS force=    -168.3431096        0.1837556741     after     34 steps, step:  0.62206E-01
 mylbfgs> Energy and RMS force=    -168.3506828        0.1555426230     after     35 steps, step:  0.38065E-01
 mylbfgs> Energy and RMS force=    -168.3635300        0.1583464208     after     36 steps, step:  0.36629E-01
 mylbfgs> Energy and RMS force=    -168.3710324        0.1994637060     after     37 steps, step:  0.43224E-01
 mylbfgs> Energy and RMS force=    -168.3809108        0.1512932731     after     38 steps, step:  0.12595E-01
 mylbfgs> Energy and RMS force=    -168.3839668        0.3217613925     after     39 steps, step:  0.72680E-01
 mylbfgs> Energy and RMS force=    -168.3958203        0.1297327636     after     40 steps, step:  0.25539E-01
 mylbfgs> Energy and RMS force=    -168.4003798        0.1158544641     after     41 steps, step:  0.71036E-02
 mylbfgs> Energy and RMS force=    -168.4177228        0.2033990293     after     42 steps, step:  0.58036E-01
 mylbfgs> Energy and RMS force=    -168.4272583        0.3309078481     after     43 steps, step:  0.34235E-01
 mylbfgs> Energy and RMS force=    -168.4417011        0.2132129604     after     44 steps, step:  0.17603E-01
 mylbfgs> Energy and RMS force=    -168.4665191        0.2780924168     after     45 steps, step:  0.38524E-01
 mylbfgs> Energy and RMS force=    -168.4889113        0.3476302769     after     46 steps, step:  0.50387E-01
 mylbfgs> Energy and RMS force=    -168.5027587        0.6178129138     after     47 steps, step:  0.75390E-01
 mylbfgs> Energy and RMS force=    -168.5358371        0.2732004456     after     48 steps, step:  0.11008E-01
 mylbfgs> Energy and RMS force=    -168.5452888        0.1672351020     after     49 steps, step:  0.17361E-01
 mylbfgs> Energy and RMS force=    -168.5600842        0.1931509044     after     50 steps, step:  0.23543E-01
 mylbfgs> Energy and RMS force=    -168.5810181        0.1959488986     after     51 steps, step:  0.38539E-01
 mylbfgs> Energy and RMS force=    -168.5980830        0.3404519462     after     52 steps, step:  0.50459E-01
 mylbfgs> Energy and RMS force=    -168.6171828        0.2066850314     after     53 steps, step:  0.27026E-01
 mylbfgs> Energy and RMS force=    -168.6274453        0.1443577588     after     54 steps, step:  0.13640E-01
 mylbfgs> Energy and RMS force=    -168.6354680        0.1234250910     after     55 steps, step:  0.15549E-01
 mylbfgs> Energy and RMS force=    -168.6436379        0.2808133577     after     56 steps, step:  0.38487E-01
 mylbfgs> Energy and RMS force=    -168.6514545        0.1528032797     after     57 steps, step:  0.10492E-01
 mylbfgs> Energy and RMS force=    -168.6545353        0.8727510952E-01 after     58 steps, step:  0.51953E-02
 mylbfgs> Energy and RMS force=    -168.6575826        0.6660729327E-01 after     59 steps, step:  0.76520E-02
 mylbfgs> Energy and RMS force=    -168.6607778        0.7090642669E-01 after     60 steps, step:  0.13220E-01
 energy increase:    -168.660777830773     to     -168.659441008913     decreasing step to  0.19959712E-02
 mylbfgs> Energy and RMS force=    -168.6613422        0.5872958630E-01 after     61 steps, step:  0.19960E-02
 mylbfgs> Energy and RMS force=    -168.6635681        0.4746878641E-01 after     62 steps, step:  0.13585E-01
 mylbfgs> Energy and RMS force=    -168.6646893        0.6878301789E-01 after     63 steps, step:  0.88059E-02
 mylbfgs> Energy and RMS force=    -168.6656289        0.4375754507E-01 after     64 steps, step:  0.71313E-02
 mylbfgs> Energy and RMS force=    -168.6660308        0.2894447767E-01 after     65 steps, step:  0.23530E-02
 mylbfgs> Energy and RMS force=    -168.6665943        0.2872779513E-01 after     66 steps, step:  0.41840E-02
 mylbfgs> Energy and RMS force=    -168.6669710        0.4864771847E-01 after     67 steps, step:  0.50981E-02
 mylbfgs> Energy and RMS force=    -168.6673305        0.2031799342E-01 after     68 steps, step:  0.33210E-02
 mylbfgs> Energy and RMS force=    -168.6674886        0.1519276051E-01 after     69 steps, step:  0.21434E-02
 mylbfgs> Energy and RMS force=    -168.6675985        0.1860218120E-01 after     70 steps, step:  0.29194E-02
 mylbfgs> Energy and RMS force=    -168.6676517        0.2086827575E-01 after     71 steps, step:  0.19383E-02
 mylbfgs> Energy and RMS force=    -168.6676963        0.8084209901E-02 after     72 steps, step:  0.57026E-03
 mylbfgs> Energy and RMS force=    -168.6677164        0.6254719376E-02 after     73 steps, step:  0.45684E-03
 mylbfgs> Energy and RMS force=    -168.6677356        0.7268543356E-02 after     74 steps, step:  0.55699E-03
 mylbfgs> Energy and RMS force=    -168.6677668        0.1332907830E-01 after     75 steps, step:  0.14156E-02
 mylbfgs> Energy and RMS force=    -168.6677866        0.8846518393E-02 after     76 steps, step:  0.11873E-02
 mylbfgs> Energy and RMS force=    -168.6677974        0.4360615908E-02 after     77 steps, step:  0.23461E-03
 mylbfgs> Energy and RMS force=    -168.6678054        0.3340488628E-02 after     78 steps, step:  0.30895E-03
 mylbfgs> Energy and RMS force=    -168.6678126        0.3914401052E-02 after     79 steps, step:  0.50797E-03
 mylbfgs> Energy and RMS force=    -168.6678164        0.6938223791E-02 after     80 steps, step:  0.91896E-03
 mylbfgs> Energy and RMS force=    -168.6678218        0.2359683612E-02 after     81 steps, step:  0.15237E-03
 mylbfgs> Energy and RMS force=    -168.6678234        0.1990014989E-02 after     82 steps, step:  0.10450E-03
 mylbfgs> Energy and RMS force=    -168.6678261        0.2304355394E-02 after     83 steps, step:  0.33258E-03
 mylbfgs> Energy and RMS force=    -168.6678263        0.6436822323E-02 after     84 steps, step:  0.66885E-03
 mylbfgs> Energy and RMS force=    -168.6678296        0.1865918708E-02 after     85 steps, step:  0.93579E-04
 mylbfgs> Energy and RMS force=    -168.6678304        0.1236721362E-02 after     86 steps, step:  0.93241E-04
 mylbfgs> Energy and RMS force=    -168.6678313        0.1316355846E-02 after     87 steps, step:  0.20325E-03
 mylbfgs> Energy and RMS force=    -168.6678325        0.1953491471E-02 after     88 steps, step:  0.23081E-03
 mylbfgs> Energy and RMS force=    -168.6678335        0.1866281520E-02 after     89 steps, step:  0.37893E-03
 mylbfgs> Energy and RMS force=    -168.6678342        0.9825731739E-03 after     90 steps, step:  0.85648E-04
 mylbfgs> Energy and RMS force=    -168.6678346        0.7896876867E-03 after     91 steps, step:  0.94203E-04
 mylbfgs> Energy and RMS force=    -168.6678349        0.1134877855E-02 after     92 steps, step:  0.11321E-03
 mylbfgs> Energy and RMS force=    -168.6678351        0.5430125610E-03 after     93 steps, step:  0.80959E-04
 mylbfgs> Energy and RMS force=    -168.6678351        0.3566805602E-03 after     94 steps, step:  0.26231E-04
 mylbfgs> Energy and RMS force=    -168.6678352        0.3373538697E-03 after     95 steps, step:  0.47869E-04
 mylbfgs> Energy and RMS force=    -168.6678352        0.4337804319E-03 after     96 steps, step:  0.46824E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.2311899946E-03 after     97 steps, step:  0.19474E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.1813990833E-03 after     98 steps, step:  0.21507E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.1910757899E-03 after     99 steps, step:  0.16538E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.1854599597E-03 after    100 steps, step:  0.34138E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.3061861095E-03 after    101 steps, step:  0.21015E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.8585041070E-04 after    102 steps, step:  0.88334E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.6445440764E-04 after    103 steps, step:  0.27448E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.6867634016E-04 after    104 steps, step:  0.77563E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1319330755E-03 after    105 steps, step:  0.99470E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.4568662557E-04 after    106 steps, step:  0.42586E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.3262506632E-04 after    107 steps, step:  0.20461E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2919980685E-04 after    108 steps, step:  0.30098E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.5863206118E-04 after    109 steps, step:  0.46964E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1913007472E-04 after    110 steps, step:  0.20059E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1418381218E-04 after    111 steps, step:  0.64764E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1452236329E-04 after    112 steps, step:  0.16733E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2942840579E-04 after    113 steps, step:  0.24091E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1185874765E-04 after    114 steps, step:  0.80230E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.8690027675E-05 after    115 steps, step:  0.55087E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1013730942E-04 after    116 steps, step:  0.93147E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1200928000E-04 after    117 steps, step:  0.17967E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2822719543E-04 after    118 steps, step:  0.29276E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.6821165531E-05 after    119 steps, step:  0.76351E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.5141635935E-05 after    120 steps, step:  0.21118E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.5488426530E-05 after    121 steps, step:  0.75656E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.8952050632E-05 after    122 steps, step:  0.11000E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.4673868639E-05 after    123 steps, step:  0.79116E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2662321829E-05 after    124 steps, step:  0.15608E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2264775437E-05 after    125 steps, step:  0.20755E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.3209734949E-05 after    126 steps, step:  0.39413E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2408338490E-05 after    127 steps, step:  0.32021E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.7731422061E-06 after    128 steps, step:  0.86841E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0021029008
 mylbfgs> Final energy is   -168.66783532550755    
 Plus  side of path:                     129 steps. Energy=    -168.6678353       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -167.894741325448        -167.903742112395        -167.910223486462       -0.154821610145177E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910223486465        -167.908681942264       -0.154821610168199E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.908508967011        -167.910223486463       -0.154821610153135E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910223486464        -167.910411929683       -0.156706042352539E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910411929683        -167.910085756029       -0.156706042349697E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910435971495        -167.910411929683       -0.156946460470522E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910389547570        -167.910435971495       -0.156946460469101E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910435971495        -167.910441721661       -0.157003962133047E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910441721661        -167.910436157584       -0.157003962132762E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910441651619        -167.910441721661       -0.157003962132478E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910441721661        -167.910440430888       -0.157003962131910E-01
path> energy at ts, C and D and diff=    -167.894741325448        -167.910442008379        -167.910441721661       -0.157006829310262E-01
 path> golden section - pushoff, energy, delta, step:     -167.910442008379       -0.157006829310262E-01   -0.131810730256084    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9104420        0.1270788455     after      0 steps
 energy increase:    -167.910442018430     to     -167.057030356218     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.9147148        0.1576745244     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.9177637        0.8423927689E-01 after      2 steps, step:  0.36319E-02
 mylbfgs> Energy and RMS force=    -167.9189989        0.6000098951E-01 after      3 steps, step:  0.21903E-02
 mylbfgs> Energy and RMS force=    -167.9210915        0.5832362814E-01 after      4 steps, step:  0.64912E-02
 mylbfgs> Energy and RMS force=    -167.9230490        0.9106856020E-01 after      5 steps, step:  0.90685E-02
 mylbfgs> Energy and RMS force=    -167.9254977        0.8258771979E-01 after      6 steps, step:  0.12722E-01
 mylbfgs> Energy and RMS force=    -167.9285181        0.8168670639E-01 after      7 steps, step:  0.11912E-01
 mylbfgs> Energy and RMS force=    -167.9367548        0.1285332031     after      8 steps, step:  0.42168E-01
 mylbfgs> Energy and RMS force=    -167.9479527        0.2687693661     after      9 steps, step:  0.69348E-01
 mylbfgs> Energy and RMS force=    -167.9668579        0.2764882032     after     10 steps, step:  0.60581E-01
 mylbfgs> Energy and RMS force=    -167.9997075        0.3463169638     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.0343727        0.4734908558     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.0884251        0.5881638120     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.1601972        0.7610424043     after     14 steps, step:  0.99614E-01
 mylbfgs> Energy and RMS force=    -168.2479726        0.4409452482     after     15 steps, step:  0.56099E-01
 mylbfgs> Energy and RMS force=    -168.2913945        0.5633848022     after     16 steps, step:  0.54474E-01
 mylbfgs> Energy and RMS force=    -168.3173053        0.4545063000     after     17 steps, step:  0.41729E-01
 mylbfgs> Energy and RMS force=    -168.3477704        0.1785405114     after     18 steps, step:  0.37483E-01
 mylbfgs> Energy and RMS force=    -168.3566249        0.1237212531     after     19 steps, step:  0.85389E-02
 mylbfgs> Energy and RMS force=    -168.3686349        0.1395597307     after     20 steps, step:  0.16233E-01
 mylbfgs> Energy and RMS force=    -168.3784167        0.1903621125     after     21 steps, step:  0.23605E-01
 mylbfgs> Energy and RMS force=    -168.3895026        0.1514009527     after     22 steps, step:  0.21721E-01
 mylbfgs> Energy and RMS force=    -168.4080982        0.1902115332     after     23 steps, step:  0.46029E-01
 mylbfgs> Energy and RMS force=    -168.4323233        0.3492230905     after     24 steps, step:  0.75007E-01
 mylbfgs> Energy and RMS force=    -168.4721728        0.3799170711     after     25 steps, step:  0.77607E-01
 mylbfgs> Energy and RMS force=    -168.5397874        0.4762721192     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.6281547        0.6552074144     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.7714438        0.7777891149     after     28 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9476988        0.6671580795     after     29 steps, step:  0.82062E-01
 mylbfgs> Energy and RMS force=    -169.1418921        0.6160833576     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3171022        0.7508340922     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.5020863        0.7346346762     after     32 steps, step:  0.73304E-01
 mylbfgs> Energy and RMS force=    -169.6421042        0.6098092552     after     33 steps, step:  0.44499E-01
 mylbfgs> Energy and RMS force=    -169.7755196        0.6429359081     after     34 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8616606        0.5223981987     after     35 steps, step:  0.43914E-01
 mylbfgs> Energy and RMS force=    -169.9123051        0.3605213693     after     36 steps, step:  0.16774E-01
 mylbfgs> Energy and RMS force=    -169.9750607        0.3094821904     after     37 steps, step:  0.48445E-01
 mylbfgs> Energy and RMS force=    -170.0059361        0.3516392323     after     38 steps, step:  0.31758E-01
 mylbfgs> Energy and RMS force=    -170.0336894        0.2390760425     after     39 steps, step:  0.21360E-01
 mylbfgs> Energy and RMS force=    -170.0680663        0.2268925540     after     40 steps, step:  0.39107E-01
 mylbfgs> Energy and RMS force=    -170.0946557        0.3221299736     after     41 steps, step:  0.37904E-01
 mylbfgs> Energy and RMS force=    -170.1320276        0.3045404046     after     42 steps, step:  0.36687E-01
 mylbfgs> Energy and RMS force=    -170.2077094        0.4538451374     after     43 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.2947165        0.6275367005     after     44 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.4415683        0.7429624612     after     45 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.6012710        0.8401598494     after     46 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.7933436        0.9796479626     after     47 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.0331736        0.9016604939     after     48 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.3169399        0.9507848692     after     49 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.5008319        0.6935354122     after     50 steps, step:  0.57176E-01
 mylbfgs> Energy and RMS force=    -171.6137287        0.4444629970     after     51 steps, step:  0.29069E-01
 mylbfgs> Energy and RMS force=    -171.7168892        0.3197269093     after     52 steps, step:  0.48551E-01
 mylbfgs> Energy and RMS force=    -171.7537286        0.3184910240     after     53 steps, step:  0.31103E-01
 mylbfgs> Energy and RMS force=    -171.7858401        0.1924530239     after     54 steps, step:  0.26158E-01
 mylbfgs> Energy and RMS force=    -171.8102662        0.1547383956     after     55 steps, step:  0.28615E-01
 mylbfgs> Energy and RMS force=    -171.8210427        0.2184612716     after     56 steps, step:  0.28379E-01
 mylbfgs> Energy and RMS force=    -171.8318017        0.1132440123     after     57 steps, step:  0.99237E-02
 mylbfgs> Energy and RMS force=    -171.8389656        0.9456994492E-01 after     58 steps, step:  0.11507E-01
 mylbfgs> Energy and RMS force=    -171.8454007        0.9485325111E-01 after     59 steps, step:  0.16843E-01
 energy increase:    -171.845400699934     to     -171.843472956487     decreasing step to  0.27020496E-02
 mylbfgs> Energy and RMS force=    -171.8465945        0.7783331427E-01 after     60 steps, step:  0.27020E-02
 mylbfgs> Energy and RMS force=    -171.8507881        0.4843926721E-01 after     61 steps, step:  0.17035E-01
 mylbfgs> Energy and RMS force=    -171.8521300        0.6230642773E-01 after     62 steps, step:  0.87861E-02
 mylbfgs> Energy and RMS force=    -171.8533852        0.3807202972E-01 after     63 steps, step:  0.72042E-02
 mylbfgs> Energy and RMS force=    -171.8539659        0.2927608211E-01 after     64 steps, step:  0.26108E-02
 mylbfgs> Energy and RMS force=    -171.8549374        0.4379544152E-01 after     65 steps, step:  0.83769E-02
 mylbfgs> Energy and RMS force=    -171.8551405        0.5689720691E-01 after     66 steps, step:  0.80120E-02
 mylbfgs> Energy and RMS force=    -171.8556156        0.1747185777E-01 after     67 steps, step:  0.23441E-02
 mylbfgs> Energy and RMS force=    -171.8557635        0.1176216479E-01 after     68 steps, step:  0.15958E-02
 mylbfgs> Energy and RMS force=    -171.8559018        0.9770743056E-02 after     69 steps, step:  0.30366E-02
 energy increase:    -171.855901835170     to     -171.855796051907     decreasing step to  0.29986687E-03
 mylbfgs> Energy and RMS force=    -171.8559183        0.8140820441E-02 after     70 steps, step:  0.29987E-03
 mylbfgs> Energy and RMS force=    -171.8559733        0.5949665825E-02 after     71 steps, step:  0.20834E-02
 mylbfgs> Energy and RMS force=    -171.8559925        0.9277646719E-02 after     72 steps, step:  0.12526E-02
 mylbfgs> Energy and RMS force=    -171.8560067        0.4699938957E-02 after     73 steps, step:  0.55188E-03
 mylbfgs> Energy and RMS force=    -171.8560109        0.2885775084E-02 after     74 steps, step:  0.22644E-03
 mylbfgs> Energy and RMS force=    -171.8560165        0.1985870904E-02 after     75 steps, step:  0.35851E-03
 mylbfgs> Energy and RMS force=    -171.8560200        0.1667759160E-02 after     76 steps, step:  0.35524E-03
 energy increase:    -171.856019954586     to     -171.856015721426     decreasing step to  0.52482462E-04
 mylbfgs> Energy and RMS force=    -171.8560204        0.1520948122E-02 after     77 steps, step:  0.52482E-04
 mylbfgs> Energy and RMS force=    -171.8560220        0.7855884765E-03 after     78 steps, step:  0.31628E-03
 mylbfgs> Energy and RMS force=    -171.8560222        0.1004045799E-02 after     79 steps, step:  0.10718E-03
 mylbfgs> Energy and RMS force=    -171.8560223        0.5770450517E-03 after     80 steps, step:  0.38439E-04
 mylbfgs> Energy and RMS force=    -171.8560223        0.1859551342E-03 after     81 steps, step:  0.15526E-04
 mylbfgs> Energy and RMS force=    -171.8560223        0.1590644070E-03 after     82 steps, step:  0.72204E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.1844168991E-03 after     83 steps, step:  0.24924E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.2070939222E-03 after     84 steps, step:  0.24653E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1602373381E-03 after     85 steps, step:  0.37065E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.9888085437E-04 after     86 steps, step:  0.87643E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.9717521451E-04 after     87 steps, step:  0.17533E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1189135936E-03 after     88 steps, step:  0.20156E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.1016797605E-03 after     89 steps, step:  0.22012E-04
 mylbfgs> Energy and RMS force=    -171.8560224        0.4782195964E-04 after     90 steps, step:  0.38090E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.3820448186E-04 after     91 steps, step:  0.39287E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.3986724546E-04 after     92 steps, step:  0.74563E-05
 energy increase:    -171.856022427059     to     -171.856022426712     decreasing step to  0.11008468E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.3409301382E-04 after     93 steps, step:  0.11008E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.2391000808E-04 after     94 steps, step:  0.78543E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.2763412872E-04 after     95 steps, step:  0.43128E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.2176167492E-04 after     96 steps, step:  0.40142E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.9761109841E-05 after     97 steps, step:  0.11881E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.8234951946E-05 after     98 steps, step:  0.11457E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.8671005673E-05 after     99 steps, step:  0.11779E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.1507216082E-04 after    100 steps, step:  0.19056E-05
 mylbfgs> Energy and RMS force=    -171.8560224        0.3197665458E-05 after    101 steps, step:  0.48877E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.2199089366E-05 after    102 steps, step:  0.23012E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.1685090291E-05 after    103 steps, step:  0.36647E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.5498206678E-05 after    104 steps, step:  0.32838E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.1035359673E-05 after    105 steps, step:  0.14070E-06
 mylbfgs> Energy and RMS force=    -171.8560224        0.7551200332E-06 after    106 steps, step:  0.53945E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0021335633
 mylbfgs> Final energy is   -171.85602242884292    
 Minus side of path:                     107 steps. Energy=    -171.8560224       time=       0.01
 path> number of entries in EofS file=   237
 Frames will be dumped to points.path.xyz with probability     0.1562/    0.1887 steps on the plus/minus sides
 Transition state will be frame number     15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6678353 0.77309         -167.8947413  3.9613         -171.8560224   5.120   2.217   1.691  22.475
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -171.856022428842920 RMS=        0.000000755120033
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
        *NEW* (Placed in 10)                                    Known (#9)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507554 RMS=        0.000000773142206
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.465291914     for      1 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507525 RMS=        0.000000773142202
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.714800257     for      2 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507525 RMS=        0.000000773142199
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.750529167     for      3 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507554 RMS=        0.000000773142208
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.793235682     for      4 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507554 RMS=        0.000000773142204
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.916647097     for      5 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507554 RMS=        0.000000773142217
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.693262463     for      6 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507582 RMS=        0.000000773142217
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.302251794     for      7 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507582 RMS=        0.000000773142218
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.812154515     for      8 and     10
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507582 RMS=        0.000000773142218
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.216525614     for      9 and     10
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 9 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.920171E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.393057468607        -168.417262231463        -168.446174394279       -0.531169256719295E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.446174394304        -168.460888827310       -0.678313587030743E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.460888827320        -168.465721185839       -0.726637172325013E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.465721185842        -168.466182734348       -0.731252657405719E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466182734347        -168.465263391916       -0.731252657397192E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466272456361        -168.466182734347       -0.732149877538006E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466159279013        -168.466272456361       -0.732149877538575E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466272456361        -168.466279005775       -0.732215371683651E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466279005775        -168.466258066629       -0.732215371685072E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466282346102        -168.466279005775       -0.732248774946811E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466280786677        -168.466282346102       -0.732248774946811E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.466282346102        -168.466281928839       -0.732248774945674E-01
 path> golden section + pushoff, energy, delta, step:     -168.466282346102       -0.732248774945674E-01    0.178640450015794    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4662823        0.2781151201     after      0 steps
 energy increase:    -168.466282261267     to     -167.581351598807     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4856286        0.1610666635     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4941365        0.1840690891     after      2 steps, step:  0.11259E-01
 mylbfgs> Energy and RMS force=    -168.5001827        0.1312708747     after      3 steps, step:  0.71792E-02
 mylbfgs> Energy and RMS force=    -168.5064595        0.1448778426     after      4 steps, step:  0.85207E-02
 mylbfgs> Energy and RMS force=    -168.5223714        0.2134064325     after      5 steps, step:  0.28243E-01
 mylbfgs> Energy and RMS force=    -168.5313198        0.4557382049     after      6 steps, step:  0.51903E-01
 mylbfgs> Energy and RMS force=    -168.5513286        0.2090869456     after      7 steps, step:  0.95311E-02
 mylbfgs> Energy and RMS force=    -168.5659616        0.1582820494     after      8 steps, step:  0.13226E-01
 mylbfgs> Energy and RMS force=    -168.5777448        0.1737764271     after      9 steps, step:  0.25649E-01
 energy increase:    -168.577744790847     to     -168.569643198761     decreasing step to  0.29533680E-02
 mylbfgs> Energy and RMS force=    -168.5804525        0.1595534617     after     10 steps, step:  0.29534E-02
 mylbfgs> Energy and RMS force=    -168.5909665        0.9856422794E-01 after     11 steps, step:  0.24353E-01
 mylbfgs> Energy and RMS force=    -168.5946575        0.8730739101E-01 after     12 steps, step:  0.10648E-01
 energy increase:    -168.594657510826     to     -168.594533623682     decreasing step to  0.11881110E-02
 mylbfgs> Energy and RMS force=    -168.5952803        0.6863852476E-01 after     13 steps, step:  0.11881E-02
 mylbfgs> Energy and RMS force=    -168.5971893        0.3835995399E-01 after     14 steps, step:  0.81037E-02
 mylbfgs> Energy and RMS force=    -168.5977232        0.4439034914E-01 after     15 steps, step:  0.31126E-02
 mylbfgs> Energy and RMS force=    -168.5983146        0.2809865279E-01 after     16 steps, step:  0.47391E-02
 mylbfgs> Energy and RMS force=    -168.5985459        0.2279631419E-01 after     17 steps, step:  0.21783E-02
 mylbfgs> Energy and RMS force=    -168.5986846        0.1608120284E-01 after     18 steps, step:  0.15148E-02
 mylbfgs> Energy and RMS force=    -168.5987753        0.1448758144E-01 after     19 steps, step:  0.11480E-02
 mylbfgs> Energy and RMS force=    -168.5988675        0.1240778081E-01 after     20 steps, step:  0.16234E-02
 mylbfgs> Energy and RMS force=    -168.5989424        0.1292560203E-01 after     21 steps, step:  0.18674E-02
 mylbfgs> Energy and RMS force=    -168.5989921        0.1055468102E-01 after     22 steps, step:  0.12510E-02
 mylbfgs> Energy and RMS force=    -168.5990233        0.8625569968E-02 after     23 steps, step:  0.64704E-03
 mylbfgs> Energy and RMS force=    -168.5990570        0.7700791832E-02 after     24 steps, step:  0.10995E-02
 mylbfgs> Energy and RMS force=    -168.5990834        0.1066064995E-01 after     25 steps, step:  0.12156E-02
 mylbfgs> Energy and RMS force=    -168.5991077        0.6668145401E-02 after     26 steps, step:  0.82739E-03
 mylbfgs> Energy and RMS force=    -168.5991250        0.5729708017E-02 after     27 steps, step:  0.86371E-03
 mylbfgs> Energy and RMS force=    -168.5991345        0.5162188925E-02 after     28 steps, step:  0.56792E-03
 mylbfgs> Energy and RMS force=    -168.5991432        0.3897933727E-02 after     29 steps, step:  0.44588E-03
 mylbfgs> Energy and RMS force=    -168.5991493        0.6647998003E-02 after     30 steps, step:  0.90210E-03
 mylbfgs> Energy and RMS force=    -168.5991537        0.3851244485E-02 after     31 steps, step:  0.22869E-03
 mylbfgs> Energy and RMS force=    -168.5991554        0.2124128946E-02 after     32 steps, step:  0.13791E-03
 mylbfgs> Energy and RMS force=    -168.5991573        0.1627392890E-02 after     33 steps, step:  0.13028E-03
 mylbfgs> Energy and RMS force=    -168.5991594        0.2444018697E-02 after     34 steps, step:  0.28810E-03
 mylbfgs> Energy and RMS force=    -168.5991612        0.3740593367E-02 after     35 steps, step:  0.48636E-03
 mylbfgs> Energy and RMS force=    -168.5991634        0.1898745798E-02 after     36 steps, step:  0.22612E-03
 mylbfgs> Energy and RMS force=    -168.5991654        0.1737212148E-02 after     37 steps, step:  0.38839E-03
 mylbfgs> Energy and RMS force=    -168.5991668        0.1812980806E-02 after     38 steps, step:  0.33402E-03
 energy increase:    -168.599166849434     to     -168.599166562980     decreasing step to  0.71726802E-04
 mylbfgs> Energy and RMS force=    -168.5991673        0.1535145301E-02 after     39 steps, step:  0.71727E-04
 mylbfgs> Energy and RMS force=    -168.5991692        0.1251229633E-02 after     40 steps, step:  0.49191E-03
 mylbfgs> Energy and RMS force=    -168.5991697        0.2837702931E-02 after     41 steps, step:  0.31263E-03
 mylbfgs> Energy and RMS force=    -168.5991707        0.9692313565E-03 after     42 steps, step:  0.91380E-04
 mylbfgs> Energy and RMS force=    -168.5991710        0.8152778605E-03 after     43 steps, step:  0.75644E-04
 mylbfgs> Energy and RMS force=    -168.5991713        0.9420346735E-03 after     44 steps, step:  0.10329E-03
 mylbfgs> Energy and RMS force=    -168.5991714        0.2604914961E-02 after     45 steps, step:  0.23643E-03
 mylbfgs> Energy and RMS force=    -168.5991720        0.6799394178E-03 after     46 steps, step:  0.40512E-04
 mylbfgs> Energy and RMS force=    -168.5991721        0.5056661888E-03 after     47 steps, step:  0.45970E-04
 mylbfgs> Energy and RMS force=    -168.5991723        0.5668198863E-03 after     48 steps, step:  0.84782E-04
 mylbfgs> Energy and RMS force=    -168.5991724        0.9403775600E-03 after     49 steps, step:  0.12740E-03
 mylbfgs> Energy and RMS force=    -168.5991726        0.5911095867E-03 after     50 steps, step:  0.10354E-03
 mylbfgs> Energy and RMS force=    -168.5991726        0.2857537105E-03 after     51 steps, step:  0.21999E-04
 mylbfgs> Energy and RMS force=    -168.5991726        0.2241201250E-03 after     52 steps, step:  0.19467E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.2351777753E-03 after     53 steps, step:  0.36750E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.6569175999E-03 after     54 steps, step:  0.63932E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.1388706131E-03 after     55 steps, step:  0.13748E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.9656478452E-04 after     56 steps, step:  0.61455E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1025653117E-03 after     57 steps, step:  0.16733E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.2606911253E-03 after     58 steps, step:  0.22692E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.8750095490E-04 after     59 steps, step:  0.36302E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.5915360639E-04 after     60 steps, step:  0.43568E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.7038833621E-04 after     61 steps, step:  0.80824E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.7875117063E-04 after     62 steps, step:  0.11402E-04
 energy increase:    -168.599172733221     to     -168.599172732630     decreasing step to  0.27913362E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.7795841490E-04 after     63 steps, step:  0.27913E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.6105888846E-04 after     64 steps, step:  0.24689E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.1918587470E-03 after     65 steps, step:  0.16823E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.5383870468E-04 after     66 steps, step:  0.36115E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3250206070E-04 after     67 steps, step:  0.25709E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3801859451E-04 after     68 steps, step:  0.50144E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.6443099719E-04 after     69 steps, step:  0.77804E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.4721551569E-04 after     70 steps, step:  0.85268E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2382836132E-04 after     71 steps, step:  0.15794E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2123187648E-04 after     72 steps, step:  0.18152E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2359337840E-04 after     73 steps, step:  0.33337E-05
 energy increase:    -168.599172745747     to     -168.599172745590     decreasing step to  0.75192224E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1981575673E-04 after     74 steps, step:  0.75192E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1599941252E-04 after     75 steps, step:  0.56517E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2620221400E-04 after     76 steps, step:  0.42050E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2228615361E-04 after     77 steps, step:  0.44330E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.9169039639E-05 after     78 steps, step:  0.11873E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.7231560831E-05 after     79 steps, step:  0.60205E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.7410808463E-05 after     80 steps, step:  0.86662E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1862958820E-04 after     81 steps, step:  0.13958E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.4930946844E-05 after     82 steps, step:  0.33360E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3392133832E-05 after     83 steps, step:  0.36656E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3703870207E-05 after     84 steps, step:  0.86558E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1181379351E-04 after     85 steps, step:  0.86994E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3137094909E-05 after     86 steps, step:  0.16767E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1985872048E-05 after     87 steps, step:  0.13788E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3024748984E-05 after     88 steps, step:  0.37304E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3488030379E-05 after     89 steps, step:  0.41367E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.6976078101E-05 after     90 steps, step:  0.81409E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1565249200E-05 after     91 steps, step:  0.17913E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1418010931E-05 after     92 steps, step:  0.64351E-07
 mylbfgs> Energy and RMS force=    -168.5991727        0.1661114321E-05 after     93 steps, step:  0.24485E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.5589526066E-05 after     94 steps, step:  0.50955E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1022576730E-05 after     95 steps, step:  0.13034E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.7432504000E-06 after     96 steps, step:  0.61862E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014647834
 mylbfgs> Final energy is   -168.59917274660478    
 Plus  side of path:                      97 steps. Energy=    -168.5991727       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.393057468607        -168.417819663707        -168.447113149902       -0.540556812950115E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.447113149927        -168.459944335421       -0.668868668141442E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.459944335428        -168.461290478772       -0.682330101647324E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461290478770        -168.458075099741       -0.682330101627713E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461604290555        -168.461290478771       -0.685468219483596E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461258662925        -168.461604290555       -0.685468219481891E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461604290555        -168.461618688239       -0.685612196316470E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461618688238        -168.461546280769       -0.685612196312206E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461631994508        -168.461618688239       -0.685745259006296E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461628505099        -168.461631994508       -0.685745259005444E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461631994507        -168.461629698590       -0.685745259004307E-01
path> energy at ts, C and D and diff=    -168.393057468607        -168.461631707702        -168.461631994508       -0.685745259005444E-01
 path> golden section - pushoff, energy, delta, step:     -168.461631994508       -0.685745259005444E-01   -0.165631460008083    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4616318        0.2152503390     after      0 steps
 energy increase:    -168.461631820215     to     -167.334641494799     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4735656        0.1591499808     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4790619        0.1265856358     after      2 steps, step:  0.64414E-02
 mylbfgs> Energy and RMS force=    -168.4842979        0.1126007579     after      3 steps, step:  0.75385E-02
 mylbfgs> Energy and RMS force=    -168.4947636        0.1512889741     after      4 steps, step:  0.19326E-01
 mylbfgs> Energy and RMS force=    -168.5081875        0.3286576108     after      5 steps, step:  0.45580E-01
 mylbfgs> Energy and RMS force=    -168.5280052        0.2310202739     after      6 steps, step:  0.30193E-01
 mylbfgs> Energy and RMS force=    -168.5563713        0.2413939947     after      7 steps, step:  0.45521E-01
 mylbfgs> Energy and RMS force=    -168.5821683        0.2968599461     after      8 steps, step:  0.42937E-01
 mylbfgs> Energy and RMS force=    -168.5925951        0.4479894458     after      9 steps, step:  0.62967E-01
 mylbfgs> Energy and RMS force=    -168.6175740        0.1511246349     after     10 steps, step:  0.24883E-01
 mylbfgs> Energy and RMS force=    -168.6234819        0.1076232587     after     11 steps, step:  0.62686E-02
 mylbfgs> Energy and RMS force=    -168.6326855        0.1244842166     after     12 steps, step:  0.23176E-01
 mylbfgs> Energy and RMS force=    -168.6394824        0.2075790740     after     13 steps, step:  0.26593E-01
 mylbfgs> Energy and RMS force=    -168.6464976        0.1165176094     after     14 steps, step:  0.14987E-01
 mylbfgs> Energy and RMS force=    -168.6519090        0.8961269461E-01 after     15 steps, step:  0.16674E-01
 mylbfgs> Energy and RMS force=    -168.6548928        0.1063582148     after     16 steps, step:  0.11583E-01
 mylbfgs> Energy and RMS force=    -168.6582381        0.6745266276E-01 after     17 steps, step:  0.93028E-02
 mylbfgs> Energy and RMS force=    -168.6613601        0.9628901905E-01 after     18 steps, step:  0.13129E-01
 mylbfgs> Energy and RMS force=    -168.6627580        0.1090516307     after     19 steps, step:  0.95479E-02
 mylbfgs> Energy and RMS force=    -168.6640527        0.5847525156E-01 after     20 steps, step:  0.25596E-02
 mylbfgs> Energy and RMS force=    -168.6653274        0.3588316885E-01 after     21 steps, step:  0.45745E-02
 mylbfgs> Energy and RMS force=    -168.6660578        0.3298481766E-01 after     22 steps, step:  0.50976E-02
 energy increase:    -168.666057837903     to     -168.665302508204     decreasing step to  0.93761273E-03
 mylbfgs> Energy and RMS force=    -168.6662275        0.2888467821E-01 after     23 steps, step:  0.93761E-03
 mylbfgs> Energy and RMS force=    -168.6668937        0.2372281253E-01 after     24 steps, step:  0.69661E-02
 mylbfgs> Energy and RMS force=    -168.6669617        0.5962940336E-01 after     25 steps, step:  0.54226E-02
 mylbfgs> Energy and RMS force=    -168.6672789        0.1388893137E-01 after     26 steps, step:  0.13727E-02
 mylbfgs> Energy and RMS force=    -168.6673232        0.1205123184E-01 after     27 steps, step:  0.67992E-03
 mylbfgs> Energy and RMS force=    -168.6674369        0.1420272895E-01 after     28 steps, step:  0.17976E-02
 mylbfgs> Energy and RMS force=    -168.6674446        0.4099104805E-01 after     29 steps, step:  0.33376E-02
 mylbfgs> Energy and RMS force=    -168.6675829        0.1245743033E-01 after     30 steps, step:  0.64819E-03
 mylbfgs> Energy and RMS force=    -168.6676252        0.8803874567E-02 after     31 steps, step:  0.93470E-03
 mylbfgs> Energy and RMS force=    -168.6676776        0.9095808714E-02 after     32 steps, step:  0.19230E-02
 mylbfgs> Energy and RMS force=    -168.6677221        0.1845973364E-01 after     33 steps, step:  0.21040E-02
 mylbfgs> Energy and RMS force=    -168.6677603        0.6402259152E-02 after     34 steps, step:  0.12220E-02
 mylbfgs> Energy and RMS force=    -168.6677715        0.5627841832E-02 after     35 steps, step:  0.41717E-03
 mylbfgs> Energy and RMS force=    -168.6677954        0.1026659320E-01 after     36 steps, step:  0.14230E-02
 mylbfgs> Energy and RMS force=    -168.6678085        0.9485408221E-02 after     37 steps, step:  0.11450E-02
 mylbfgs> Energy and RMS force=    -168.6678180        0.3473268225E-02 after     38 steps, step:  0.35094E-03
 mylbfgs> Energy and RMS force=    -168.6678219        0.2486676017E-02 after     39 steps, step:  0.41045E-03
 mylbfgs> Energy and RMS force=    -168.6678253        0.2661525806E-02 after     40 steps, step:  0.44840E-03
 energy increase:    -168.667825309171     to     -168.667824611466     decreasing step to  0.74597300E-04
 mylbfgs> Energy and RMS force=    -168.6678263        0.2466881554E-02 after     41 steps, step:  0.74597E-04
 mylbfgs> Energy and RMS force=    -168.6678311        0.1398945195E-02 after     42 steps, step:  0.68195E-03
 mylbfgs> Energy and RMS force=    -168.6678312        0.4766751205E-02 after     43 steps, step:  0.28963E-03
 mylbfgs> Energy and RMS force=    -168.6678331        0.1129814831E-02 after     44 steps, step:  0.75422E-04
 mylbfgs> Energy and RMS force=    -168.6678333        0.8943245216E-03 after     45 steps, step:  0.61434E-04
 mylbfgs> Energy and RMS force=    -168.6678338        0.1078785259E-02 after     46 steps, step:  0.12066E-03
 mylbfgs> Energy and RMS force=    -168.6678344        0.1243065948E-02 after     47 steps, step:  0.19240E-03
 energy increase:    -168.667834383674     to     -168.667833956857     decreasing step to  0.24297374E-04
 mylbfgs> Energy and RMS force=    -168.6678345        0.1037043474E-02 after     48 steps, step:  0.24297E-04
 mylbfgs> Energy and RMS force=    -168.6678348        0.4891667320E-03 after     49 steps, step:  0.11424E-03
 mylbfgs> Energy and RMS force=    -168.6678349        0.4756793093E-03 after     50 steps, step:  0.43309E-04
 mylbfgs> Energy and RMS force=    -168.6678350        0.6269924940E-03 after     51 steps, step:  0.72174E-04
 mylbfgs> Energy and RMS force=    -168.6678350        0.3434216396E-03 after     52 steps, step:  0.26186E-04
 mylbfgs> Energy and RMS force=    -168.6678351        0.3596721750E-03 after     53 steps, step:  0.27064E-04
 mylbfgs> Energy and RMS force=    -168.6678351        0.3932934289E-03 after     54 steps, step:  0.50658E-04
 energy increase:    -168.667835144689     to     -168.667835138928     decreasing step to  0.80909618E-05
 mylbfgs> Energy and RMS force=    -168.6678352        0.3295255874E-03 after     55 steps, step:  0.80910E-05
 mylbfgs> Energy and RMS force=    -168.6678352        0.2598244190E-03 after     56 steps, step:  0.58014E-04
 mylbfgs> Energy and RMS force=    -168.6678352        0.3065071350E-03 after     57 steps, step:  0.44148E-04
 energy increase:    -168.667835249989     to     -168.667835236946     decreasing step to  0.78956935E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2449549029E-03 after     58 steps, step:  0.78957E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1757888589E-03 after     59 steps, step:  0.45247E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.1913876381E-03 after     60 steps, step:  0.25269E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.3279099651E-03 after     61 steps, step:  0.27640E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.6636219717E-04 after     62 steps, step:  0.11534E-04
 mylbfgs> Energy and RMS force=    -168.6678353        0.5778987586E-04 after     63 steps, step:  0.19211E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.6112131054E-04 after     64 steps, step:  0.80082E-05
 energy increase:    -168.667835321044     to     -168.667835320665     decreasing step to  0.99060806E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.5266356056E-04 after     65 steps, step:  0.99061E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.4516697665E-04 after     66 steps, step:  0.75936E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.5115673170E-04 after     67 steps, step:  0.72894E-05
 energy increase:    -168.667835323908     to     -168.667835323624     decreasing step to  0.91663482E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.3849641850E-04 after     68 steps, step:  0.91663E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2604597541E-04 after     69 steps, step:  0.50401E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2333301656E-04 after     70 steps, step:  0.26488E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.6080819836E-04 after     71 steps, step:  0.49931E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1276646769E-04 after     72 steps, step:  0.13737E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.1090552354E-04 after     73 steps, step:  0.41710E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1298786327E-04 after     74 steps, step:  0.16592E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.4268180787E-04 after     75 steps, step:  0.28548E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.8715541474E-05 after     76 steps, step:  0.64528E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.5978776757E-05 after     77 steps, step:  0.73515E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.5921561235E-05 after     78 steps, step:  0.19997E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.2039452553E-04 after     79 steps, step:  0.15373E-05
 mylbfgs> Energy and RMS force=    -168.6678353        0.5557062351E-05 after     80 steps, step:  0.25207E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2741015249E-05 after     81 steps, step:  0.25119E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.3161783239E-05 after     82 steps, step:  0.43158E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.4026316099E-05 after     83 steps, step:  0.43901E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.6649301375E-05 after     84 steps, step:  0.67383E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.2144228162E-05 after     85 steps, step:  0.18776E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1878588247E-05 after     86 steps, step:  0.81903E-07
 mylbfgs> Energy and RMS force=    -168.6678353        0.2152047590E-05 after     87 steps, step:  0.29712E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.3210354690E-05 after     88 steps, step:  0.39468E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1642570609E-05 after     89 steps, step:  0.44973E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1193384219E-05 after     90 steps, step:  0.13797E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.1747851554E-05 after     91 steps, step:  0.34703E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.3441696857E-05 after     92 steps, step:  0.29756E-06
 mylbfgs> Energy and RMS force=    -168.6678353        0.8122927427E-06 after     93 steps, step:  0.14309E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0017600393
 mylbfgs> Final energy is   -168.66783532550784    
 Minus side of path:                      94 steps. Energy=    -168.6678353       time=       0.00
 path> number of entries in EofS file=   192
 Frames will be dumped to points.path.xyz with probability     0.2083/    0.2151 steps on the plus/minus sides
 Transition state will be frame number     24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5991727 0.20612         -168.3930575 0.27478         -168.6678353   1.058   0.679  10.917   3.481
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.667835325507838 RMS=        0.000000812292743
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
        *NEW* (Placed in 11)                                    Known (#10)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604779 RMS=        0.000000743250400
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.383682436     for      1 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604694 RMS=        0.000000743250398
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.694278229     for      2 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604751 RMS=        0.000000743250395
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.776362169     for      3 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604722 RMS=        0.000000743250395
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.828146715     for      4 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604751 RMS=        0.000000743250393
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.859351384     for      5 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604694 RMS=        0.000000743250388
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.620146086     for      6 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604665 RMS=        0.000000743250387
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.197770358     for      7 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604694 RMS=        0.000000743250386
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.767402837     for      8 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604722 RMS=        0.000000743250388
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.232473080     for      9 and     11
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746604665 RMS=        0.000000743250386
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.6791897484     for     10 and     11
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 10 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.444486E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.524481413367        -168.537632133858        -168.555505479745       -0.310240663779666E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555505479762        -168.565692416933       -0.412110035656781E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.565692416940        -168.569438012662       -0.449565992950625E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.569438012664        -168.570006013232       -0.455245998648763E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570006013232        -168.569460257984       -0.455245998644784E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.569982523959        -168.570006013232       -0.455245998646205E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570006013232        -168.569887238951       -0.455245998645921E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570027472349        -168.570006013232       -0.455460589817562E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570021687524        -168.570027472349       -0.455460589816710E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570027472349        -168.570023829398       -0.455460589818131E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570026953302        -168.570027472349       -0.455460589817562E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.570027472349        -168.570026738077       -0.455460589817847E-01
 path> golden section + pushoff, energy, delta, step:     -168.570027472349       -0.455460589817847E-01    0.180266573766818    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5700275        0.1761643120     after      0 steps
 energy increase:    -168.570027535839     to     -166.599373086541     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.5706441        0.3115410054     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.5775915        0.8058224430E-01 after      2 steps, step:  0.38652E-02
 mylbfgs> Energy and RMS force=    -168.5787634        0.5990877518E-01 after      3 steps, step:  0.17636E-02
 mylbfgs> Energy and RMS force=    -168.5808727        0.6414660845E-01 after      4 steps, step:  0.55315E-02
 mylbfgs> Energy and RMS force=    -168.5826272        0.6622732306E-01 after      5 steps, step:  0.55835E-02
 mylbfgs> Energy and RMS force=    -168.5840552        0.1631692490     after      6 steps, step:  0.17282E-01
 mylbfgs> Energy and RMS force=    -168.5868234        0.5976072777E-01 after      7 steps, step:  0.54144E-02
 mylbfgs> Energy and RMS force=    -168.5877684        0.4969858147E-01 after      8 steps, step:  0.23631E-02
 mylbfgs> Energy and RMS force=    -168.5898193        0.5956123574E-01 after      9 steps, step:  0.96653E-02
 mylbfgs> Energy and RMS force=    -168.5903414        0.1996022420     after     10 steps, step:  0.24032E-01
 mylbfgs> Energy and RMS force=    -168.5934520        0.6952330339E-01 after     11 steps, step:  0.24650E-02
 mylbfgs> Energy and RMS force=    -168.5947579        0.4566589092E-01 after     12 steps, step:  0.59805E-02
 mylbfgs> Energy and RMS force=    -168.5958959        0.4572464353E-01 after     13 steps, step:  0.11229E-01
 mylbfgs> Energy and RMS force=    -168.5972594        0.4813599982E-01 after     14 steps, step:  0.78648E-02
 energy increase:    -168.597259382298     to     -168.597169797463     decreasing step to  0.11076266E-02
 mylbfgs> Energy and RMS force=    -168.5974679        0.4226512709E-01 after     15 steps, step:  0.11076E-02
 mylbfgs> Energy and RMS force=    -168.5984314        0.4128948227E-01 after     16 steps, step:  0.73565E-02
 mylbfgs> Energy and RMS force=    -168.5992837        0.4479261142E-01 after     17 steps, step:  0.75227E-02
 energy increase:    -168.599283731053     to     -168.598182979514     decreasing step to  0.26496207E-02
 mylbfgs> Energy and RMS force=    -168.5996680        0.3902149638E-01 after     18 steps, step:  0.26496E-02
 mylbfgs> Energy and RMS force=    -168.6011956        0.4175294067E-01 after     19 steps, step:  0.17894E-01
 mylbfgs> Energy and RMS force=    -168.6024020        0.7872753385E-01 after     20 steps, step:  0.14849E-01
 mylbfgs> Energy and RMS force=    -168.6042960        0.4703400023E-01 after     21 steps, step:  0.19064E-01
 mylbfgs> Energy and RMS force=    -168.6056480        0.4015031969E-01 after     22 steps, step:  0.12735E-01
 mylbfgs> Energy and RMS force=    -168.6063238        0.9622073748E-01 after     23 steps, step:  0.19565E-01
 mylbfgs> Energy and RMS force=    -168.6074036        0.4156060459E-01 after     24 steps, step:  0.25826E-02
 mylbfgs> Energy and RMS force=    -168.6079638        0.3594536401E-01 after     25 steps, step:  0.22663E-02
 mylbfgs> Energy and RMS force=    -168.6089029        0.4927614783E-01 after     26 steps, step:  0.86669E-02
 mylbfgs> Energy and RMS force=    -168.6092478        0.1168848252     after     27 steps, step:  0.18482E-01
 mylbfgs> Energy and RMS force=    -168.6103450        0.4468258457E-01 after     28 steps, step:  0.25466E-02
 mylbfgs> Energy and RMS force=    -168.6110282        0.3158643578E-01 after     29 steps, step:  0.75727E-02
 mylbfgs> Energy and RMS force=    -168.6117611        0.4661344975E-01 after     30 steps, step:  0.13593E-01
 mylbfgs> Energy and RMS force=    -168.6124766        0.4506776674E-01 after     31 steps, step:  0.15000E-01
 energy increase:    -168.612476610873     to     -168.612022832963     decreasing step to  0.19429248E-02
 mylbfgs> Energy and RMS force=    -168.6126100        0.4087977574E-01 after     32 steps, step:  0.19429E-02
 mylbfgs> Energy and RMS force=    -168.6131686        0.2207893102E-01 after     33 steps, step:  0.10531E-01
 mylbfgs> Energy and RMS force=    -168.6133897        0.2938197315E-01 after     34 steps, step:  0.31309E-02
 mylbfgs> Energy and RMS force=    -168.6136248        0.2134836429E-01 after     35 steps, step:  0.30439E-02
 mylbfgs> Energy and RMS force=    -168.6137639        0.1613107965E-01 after     36 steps, step:  0.16278E-02
 mylbfgs> Energy and RMS force=    -168.6139430        0.1462582656E-01 after     37 steps, step:  0.29182E-02
 mylbfgs> Energy and RMS force=    -168.6140445        0.3208469144E-01 after     38 steps, step:  0.34654E-02
 mylbfgs> Energy and RMS force=    -168.6141716        0.1579236249E-01 after     39 steps, step:  0.12066E-02
 mylbfgs> Energy and RMS force=    -168.6142719        0.1415712607E-01 after     40 steps, step:  0.20837E-02
 mylbfgs> Energy and RMS force=    -168.6143762        0.1716417499E-01 after     41 steps, step:  0.24406E-02
 mylbfgs> Energy and RMS force=    -168.6146124        0.2926512512E-01 after     42 steps, step:  0.76628E-02
 mylbfgs> Energy and RMS force=    -168.6146656        0.4370783088E-01 after     43 steps, step:  0.88469E-02
 mylbfgs> Energy and RMS force=    -168.6148585        0.1213774076E-01 after     44 steps, step:  0.26085E-02
 mylbfgs> Energy and RMS force=    -168.6149024        0.8686120764E-02 after     45 steps, step:  0.63443E-03
 mylbfgs> Energy and RMS force=    -168.6149470        0.1112052462E-01 after     46 steps, step:  0.14427E-02
 mylbfgs> Energy and RMS force=    -168.6149716        0.2173831377E-01 after     47 steps, step:  0.23398E-02
 mylbfgs> Energy and RMS force=    -168.6150160        0.8853109243E-02 after     48 steps, step:  0.55992E-03
 mylbfgs> Energy and RMS force=    -168.6150462        0.7307928080E-02 after     49 steps, step:  0.12181E-02
 mylbfgs> Energy and RMS force=    -168.6150730        0.8140379365E-02 after     50 steps, step:  0.15639E-02
 mylbfgs> Energy and RMS force=    -168.6151040        0.1806872239E-01 after     51 steps, step:  0.29699E-02
 mylbfgs> Energy and RMS force=    -168.6151422        0.7220608277E-02 after     52 steps, step:  0.16004E-02
 mylbfgs> Energy and RMS force=    -168.6151558        0.5725062459E-02 after     53 steps, step:  0.41707E-03
 mylbfgs> Energy and RMS force=    -168.6151782        0.7062120721E-02 after     54 steps, step:  0.10226E-02
 mylbfgs> Energy and RMS force=    -168.6151803        0.1776415146E-01 after     55 steps, step:  0.16495E-02
 mylbfgs> Energy and RMS force=    -168.6152032        0.5598452698E-02 after     56 steps, step:  0.30584E-03
 mylbfgs> Energy and RMS force=    -168.6152102        0.3661886662E-02 after     57 steps, step:  0.45694E-03
 mylbfgs> Energy and RMS force=    -168.6152180        0.3901585384E-02 after     58 steps, step:  0.87174E-03
 mylbfgs> Energy and RMS force=    -168.6152271        0.4604353938E-02 after     59 steps, step:  0.90813E-03
 mylbfgs> Energy and RMS force=    -168.6152291        0.7715991308E-02 after     60 steps, step:  0.89645E-03
 mylbfgs> Energy and RMS force=    -168.6152344        0.3243067934E-02 after     61 steps, step:  0.31369E-03
 mylbfgs> Energy and RMS force=    -168.6152381        0.2422674065E-02 after     62 steps, step:  0.20339E-03
 mylbfgs> Energy and RMS force=    -168.6152443        0.3663459198E-02 after     63 steps, step:  0.55489E-03
 mylbfgs> Energy and RMS force=    -168.6152505        0.3808415414E-02 after     64 steps, step:  0.80058E-03
 energy increase:    -168.615250526127     to     -168.615232832773     decreasing step to  0.14577108E-03
 mylbfgs> Energy and RMS force=    -168.6152517        0.3798329658E-02 after     65 steps, step:  0.14577E-03
 mylbfgs> Energy and RMS force=    -168.6152562        0.2360893866E-02 after     66 steps, step:  0.84013E-03
 mylbfgs> Energy and RMS force=    -168.6152588        0.2225606535E-02 after     67 steps, step:  0.47596E-03
 energy increase:    -168.615258831726     to     -168.615255190056     decreasing step to  0.62523351E-04
 mylbfgs> Energy and RMS force=    -168.6152597        0.1475562892E-02 after     68 steps, step:  0.62523E-04
 mylbfgs> Energy and RMS force=    -168.6152621        0.1632580622E-02 after     69 steps, step:  0.37248E-03
 mylbfgs> Energy and RMS force=    -168.6152638        0.1602071076E-02 after     70 steps, step:  0.31473E-03
 energy increase:    -168.615263786189     to     -168.615262606951     decreasing step to  0.81553228E-04
 mylbfgs> Energy and RMS force=    -168.6152642        0.1283359680E-02 after     71 steps, step:  0.81553E-04
 mylbfgs> Energy and RMS force=    -168.6152658        0.1109438847E-02 after     72 steps, step:  0.52340E-03
 mylbfgs> Energy and RMS force=    -168.6152663        0.2564650957E-02 after     73 steps, step:  0.26137E-03
 mylbfgs> Energy and RMS force=    -168.6152670        0.9637700770E-03 after     74 steps, step:  0.62488E-04
 mylbfgs> Energy and RMS force=    -168.6152673        0.8654439800E-03 after     75 steps, step:  0.67707E-04
 mylbfgs> Energy and RMS force=    -168.6152676        0.1007278855E-02 after     76 steps, step:  0.10026E-03
 mylbfgs> Energy and RMS force=    -168.6152683        0.1564521556E-02 after     77 steps, step:  0.26608E-03
 mylbfgs> Energy and RMS force=    -168.6152684        0.2460910170E-02 after     78 steps, step:  0.30861E-03
 mylbfgs> Energy and RMS force=    -168.6152689        0.6686989308E-03 after     79 steps, step:  0.11066E-03
 mylbfgs> Energy and RMS force=    -168.6152690        0.5836685236E-03 after     80 steps, step:  0.30218E-04
 mylbfgs> Energy and RMS force=    -168.6152693        0.7039893510E-03 after     81 steps, step:  0.11317E-03
 mylbfgs> Energy and RMS force=    -168.6152696        0.1468717407E-02 after     82 steps, step:  0.18649E-03
 mylbfgs> Energy and RMS force=    -168.6152698        0.5232507895E-03 after     83 steps, step:  0.13879E-03
 mylbfgs> Energy and RMS force=    -168.6152700        0.4783463235E-03 after     84 steps, step:  0.59657E-04
 mylbfgs> Energy and RMS force=    -168.6152701        0.6719516481E-03 after     85 steps, step:  0.14944E-03
 mylbfgs> Energy and RMS force=    -168.6152701        0.1140572660E-02 after     86 steps, step:  0.15880E-03
 mylbfgs> Energy and RMS force=    -168.6152702        0.3125756597E-03 after     87 steps, step:  0.49952E-04
 mylbfgs> Energy and RMS force=    -168.6152703        0.2427668437E-03 after     88 steps, step:  0.12875E-04
 mylbfgs> Energy and RMS force=    -168.6152703        0.2886529628E-03 after     89 steps, step:  0.44140E-04
 mylbfgs> Energy and RMS force=    -168.6152704        0.5485688128E-03 after     90 steps, step:  0.61153E-04
 mylbfgs> Energy and RMS force=    -168.6152704        0.2897649160E-03 after     91 steps, step:  0.64285E-04
 mylbfgs> Energy and RMS force=    -168.6152704        0.2528618566E-03 after     92 steps, step:  0.25980E-04
 mylbfgs> Energy and RMS force=    -168.6152705        0.3186849865E-03 after     93 steps, step:  0.91355E-04
 energy increase:    -168.615270487219     to     -168.615270457995     decreasing step to  0.73523392E-05
 mylbfgs> Energy and RMS force=    -168.6152705        0.2406202629E-03 after     94 steps, step:  0.73523E-05
 mylbfgs> Energy and RMS force=    -168.6152705        0.1931050532E-03 after     95 steps, step:  0.32135E-04
 mylbfgs> Energy and RMS force=    -168.6152705        0.1943663299E-03 after     96 steps, step:  0.20029E-04
 mylbfgs> Energy and RMS force=    -168.6152705        0.5129639179E-03 after     97 steps, step:  0.57830E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.1321883644E-03 after     98 steps, step:  0.19193E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.1000195074E-03 after     99 steps, step:  0.50469E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1180037951E-03 after    100 steps, step:  0.14029E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.2570387747E-03 after    101 steps, step:  0.25085E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.1250031173E-03 after    102 steps, step:  0.13073E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.8715016939E-04 after    103 steps, step:  0.15820E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.9310714889E-04 after    104 steps, step:  0.12471E-04
 energy increase:    -168.615270595716     to     -168.615270594117     decreasing step to  0.34854026E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.8868853976E-04 after    105 steps, step:  0.34854E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.7831473732E-04 after    106 steps, step:  0.28960E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.1989987296E-03 after    107 steps, step:  0.18309E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.5328060052E-04 after    108 steps, step:  0.39483E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.4543899827E-04 after    109 steps, step:  0.29117E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.4822197574E-04 after    110 steps, step:  0.57159E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.7772219415E-04 after    111 steps, step:  0.10072E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.8651489670E-04 after    112 steps, step:  0.93728E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3403911229E-04 after    113 steps, step:  0.28599E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.2861882549E-04 after    114 steps, step:  0.14800E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3991821315E-04 after    115 steps, step:  0.47920E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.4049346896E-04 after    116 steps, step:  0.78584E-05
 energy increase:    -168.615270613589     to     -168.615270612815     decreasing step to  0.18122978E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3656924913E-04 after    117 steps, step:  0.18123E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3037523146E-04 after    118 steps, step:  0.11073E-04
 mylbfgs> Energy and RMS force=    -168.6152706        0.3925378725E-04 after    119 steps, step:  0.90660E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.6106851812E-04 after    120 steps, step:  0.99847E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1799405415E-04 after    121 steps, step:  0.35241E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1608164641E-04 after    122 steps, step:  0.10464E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.2070664142E-04 after    123 steps, step:  0.20356E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3479312423E-04 after    124 steps, step:  0.32776E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1684908835E-04 after    125 steps, step:  0.32940E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1621122928E-04 after    126 steps, step:  0.27825E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.3672718525E-04 after    127 steps, step:  0.77228E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.2423279285E-04 after    128 steps, step:  0.48233E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1219927606E-04 after    129 steps, step:  0.14200E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.9337692429E-05 after    130 steps, step:  0.88726E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.1425723425E-04 after    131 steps, step:  0.22833E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1514331558E-04 after    132 steps, step:  0.34729E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.7493479486E-05 after    133 steps, step:  0.98858E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.7606773242E-05 after    134 steps, step:  0.13658E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.8790120334E-05 after    135 steps, step:  0.18713E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.1573945259E-04 after    136 steps, step:  0.31405E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.4075739544E-05 after    137 steps, step:  0.87699E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3894562367E-05 after    138 steps, step:  0.23355E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.4879156427E-05 after    139 steps, step:  0.60665E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.1258962980E-04 after    140 steps, step:  0.11846E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.5029361550E-05 after    141 steps, step:  0.55666E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3421582728E-05 after    142 steps, step:  0.37390E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3457556906E-05 after    143 steps, step:  0.63662E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.7604212292E-05 after    144 steps, step:  0.80155E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3142682066E-05 after    145 steps, step:  0.38439E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.2746444396E-05 after    146 steps, step:  0.26813E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3849673164E-05 after    147 steps, step:  0.40759E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.4876495132E-05 after    148 steps, step:  0.87250E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.1291322115E-04 after    149 steps, step:  0.14981E-05
 mylbfgs> Energy and RMS force=    -168.6152706        0.2331350324E-05 after    150 steps, step:  0.37647E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.1636208893E-05 after    151 steps, step:  0.66994E-07
 mylbfgs> Energy and RMS force=    -168.6152706        0.1736684330E-05 after    152 steps, step:  0.18351E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.2525836554E-05 after    153 steps, step:  0.36568E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.2455846826E-05 after    154 steps, step:  0.57020E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.1232314430E-05 after    155 steps, step:  0.94611E-07
 mylbfgs> Energy and RMS force=    -168.6152706        0.1179981980E-05 after    156 steps, step:  0.80506E-07
 mylbfgs> Energy and RMS force=    -168.6152706        0.1226119419E-05 after    157 steps, step:  0.21707E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.3972244125E-05 after    158 steps, step:  0.45503E-06
 mylbfgs> Energy and RMS force=    -168.6152706        0.7620085787E-06 after    159 steps, step:  0.11803E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0022083157
 mylbfgs> Final energy is   -168.61527061721719    
 Plus  side of path:                     160 steps. Energy=    -168.6152706       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.524481413367        -168.535277979832        -168.547226609579       -0.227451962119289E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.547226609590        -168.552997297119       -0.285158837518793E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.552997297123        -168.554845942447       -0.303645290793213E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.554845942448        -168.555038259169       -0.305568458015841E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555038259169        -168.554719759345       -0.305568458016410E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555062478272        -168.555038259169       -0.305810649043394E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555015782298        -168.555062478271       -0.305810649041973E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555062478271        -168.555068093004       -0.305866796363148E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555068093004        -168.555062448907       -0.305866796365422E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555068082699        -168.555068093004       -0.305866796362864E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555068093004        -168.555066767123       -0.305866796364285E-01
path> energy at ts, C and D and diff=    -168.524481413367        -168.555068402608        -168.555068093004       -0.305869892406463E-01
 path> golden section - pushoff, energy, delta, step:     -168.555068402608       -0.305869892406463E-01   -0.179024325760552    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.5550684        0.1959816611     after      0 steps
 energy increase:    -168.555068419776     to     -167.088902111824     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.5613394        0.2490532998     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.5666899        0.8185449599E-01 after      2 steps, step:  0.35093E-02
 mylbfgs> Energy and RMS force=    -168.5680463        0.6299527015E-01 after      3 steps, step:  0.24963E-02
 mylbfgs> Energy and RMS force=    -168.5695318        0.5914126779E-01 after      4 steps, step:  0.40302E-02
 mylbfgs> Energy and RMS force=    -168.5712390        0.7307527258E-01 after      5 steps, step:  0.62771E-02
 mylbfgs> Energy and RMS force=    -168.5731847        0.1004916617     after      6 steps, step:  0.12445E-01
 mylbfgs> Energy and RMS force=    -168.5754050        0.7449025392E-01 after      7 steps, step:  0.68772E-02
 mylbfgs> Energy and RMS force=    -168.5785774        0.8756956521E-01 after      8 steps, step:  0.13350E-01
 mylbfgs> Energy and RMS force=    -168.5822865        0.1155377946     after      9 steps, step:  0.18923E-01
 mylbfgs> Energy and RMS force=    -168.5837435        0.2040154161     after     10 steps, step:  0.37397E-01
 mylbfgs> Energy and RMS force=    -168.5887216        0.7087887210E-01 after     11 steps, step:  0.76945E-02
 mylbfgs> Energy and RMS force=    -168.5909115        0.6203869309E-01 after     12 steps, step:  0.49176E-02
 mylbfgs> Energy and RMS force=    -168.5938199        0.7113970188E-01 after     13 steps, step:  0.15232E-01
 energy increase:    -168.593819853649     to     -168.591783741526     decreasing step to  0.17998019E-02
 mylbfgs> Energy and RMS force=    -168.5943562        0.6235550141E-01 after     14 steps, step:  0.17998E-02
 mylbfgs> Energy and RMS force=    -168.5963037        0.4032402222E-01 after     15 steps, step:  0.14913E-01
 mylbfgs> Energy and RMS force=    -168.5970204        0.6511414302E-01 after     16 steps, step:  0.71595E-02
 mylbfgs> Energy and RMS force=    -168.5977261        0.3560603730E-01 after     17 steps, step:  0.49805E-02
 mylbfgs> Energy and RMS force=    -168.5979503        0.2417233441E-01 after     18 steps, step:  0.14783E-02
 mylbfgs> Energy and RMS force=    -168.5982698        0.2104147145E-01 after     19 steps, step:  0.25874E-02
 mylbfgs> Energy and RMS force=    -168.5984433        0.3716646645E-01 after     20 steps, step:  0.35315E-02
 mylbfgs> Energy and RMS force=    -168.5986323        0.1506813353E-01 after     21 steps, step:  0.17675E-02
 mylbfgs> Energy and RMS force=    -168.5987441        0.1366630769E-01 after     22 steps, step:  0.21948E-02
 mylbfgs> Energy and RMS force=    -168.5988296        0.1481402541E-01 after     23 steps, step:  0.22412E-02
 mylbfgs> Energy and RMS force=    -168.5988730        0.3063900054E-01 after     24 steps, step:  0.42367E-02
 mylbfgs> Energy and RMS force=    -168.5989649        0.1029971496E-01 after     25 steps, step:  0.51811E-03
 mylbfgs> Energy and RMS force=    -168.5989965        0.8676278484E-02 after     26 steps, step:  0.48756E-03
 mylbfgs> Energy and RMS force=    -168.5990402        0.9623316096E-02 after     27 steps, step:  0.12999E-02
 mylbfgs> Energy and RMS force=    -168.5990502        0.2550107709E-01 after     28 steps, step:  0.23841E-02
 mylbfgs> Energy and RMS force=    -168.5991038        0.7017242633E-02 after     29 steps, step:  0.48596E-03
 mylbfgs> Energy and RMS force=    -168.5991159        0.4703333922E-02 after     30 steps, step:  0.37347E-03
 mylbfgs> Energy and RMS force=    -168.5991283        0.4755921688E-02 after     31 steps, step:  0.76419E-03
 mylbfgs> Energy and RMS force=    -168.5991383        0.7717523035E-02 after     32 steps, step:  0.83374E-03
 mylbfgs> Energy and RMS force=    -168.5991458        0.3907340978E-02 after     33 steps, step:  0.58519E-03
 mylbfgs> Energy and RMS force=    -168.5991490        0.2909117291E-02 after     34 steps, step:  0.12963E-03
 mylbfgs> Energy and RMS force=    -168.5991546        0.2368976383E-02 after     35 steps, step:  0.44715E-03
 mylbfgs> Energy and RMS force=    -168.5991584        0.4870988230E-02 after     36 steps, step:  0.53953E-03
 mylbfgs> Energy and RMS force=    -168.5991618        0.2856709870E-02 after     37 steps, step:  0.31863E-03
 mylbfgs> Energy and RMS force=    -168.5991645        0.2048812277E-02 after     38 steps, step:  0.40912E-03
 mylbfgs> Energy and RMS force=    -168.5991660        0.2278795831E-02 after     39 steps, step:  0.27783E-03
 mylbfgs> Energy and RMS force=    -168.5991676        0.1838900823E-02 after     40 steps, step:  0.30010E-03
 mylbfgs> Energy and RMS force=    -168.5991688        0.2415247770E-02 after     41 steps, step:  0.27273E-03
 mylbfgs> Energy and RMS force=    -168.5991697        0.1224056956E-02 after     42 steps, step:  0.12177E-03
 mylbfgs> Energy and RMS force=    -168.5991701        0.8878922448E-03 after     43 steps, step:  0.76452E-04
 mylbfgs> Energy and RMS force=    -168.5991705        0.9063026029E-03 after     44 steps, step:  0.99302E-04
 mylbfgs> Energy and RMS force=    -168.5991708        0.9403851554E-03 after     45 steps, step:  0.11733E-03
 mylbfgs> Energy and RMS force=    -168.5991711        0.7775243766E-03 after     46 steps, step:  0.84767E-04
 mylbfgs> Energy and RMS force=    -168.5991714        0.8600677971E-03 after     47 steps, step:  0.15920E-03
 mylbfgs> Energy and RMS force=    -168.5991717        0.8652555182E-03 after     48 steps, step:  0.14183E-03
 mylbfgs> Energy and RMS force=    -168.5991720        0.6900214021E-03 after     49 steps, step:  0.13962E-03
 mylbfgs> Energy and RMS force=    -168.5991721        0.1366622919E-02 after     50 steps, step:  0.20551E-03
 mylbfgs> Energy and RMS force=    -168.5991723        0.4545243285E-03 after     51 steps, step:  0.34003E-04
 mylbfgs> Energy and RMS force=    -168.5991724        0.3501795927E-03 after     52 steps, step:  0.26349E-04
 mylbfgs> Energy and RMS force=    -168.5991725        0.4243968407E-03 after     53 steps, step:  0.47874E-04
 mylbfgs> Energy and RMS force=    -168.5991725        0.8471654479E-03 after     54 steps, step:  0.94572E-04
 mylbfgs> Energy and RMS force=    -168.5991726        0.3645499772E-03 after     55 steps, step:  0.29448E-04
 mylbfgs> Energy and RMS force=    -168.5991726        0.2275114485E-03 after     56 steps, step:  0.57287E-04
 mylbfgs> Energy and RMS force=    -168.5991726        0.1976774184E-03 after     57 steps, step:  0.40565E-04
 energy increase:    -168.599172649076     to     -168.599172630496     decreasing step to  0.58130058E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1813808310E-03 after     58 steps, step:  0.58130E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1400981177E-03 after     59 steps, step:  0.45752E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.3728979747E-03 after     60 steps, step:  0.25621E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.1292217708E-03 after     61 steps, step:  0.11722E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.9437752860E-04 after     62 steps, step:  0.13204E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.9459033044E-04 after     63 steps, step:  0.15526E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.3030433610E-03 after     64 steps, step:  0.28532E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.8387477088E-04 after     65 steps, step:  0.66415E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.7525550216E-04 after     66 steps, step:  0.76270E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1066475652E-03 after     67 steps, step:  0.17153E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.2041632649E-03 after     68 steps, step:  0.26026E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.7504066650E-04 after     69 steps, step:  0.15058E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.4735226935E-04 after     70 steps, step:  0.39444E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.4949206948E-04 after     71 steps, step:  0.63588E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1554767936E-03 after     72 steps, step:  0.13852E-04
 mylbfgs> Energy and RMS force=    -168.5991727        0.6207775551E-04 after     73 steps, step:  0.29280E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3548031150E-04 after     74 steps, step:  0.51489E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3904593658E-04 after     75 steps, step:  0.55468E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.4537125033E-04 after     76 steps, step:  0.97060E-05
 energy increase:    -168.599172744107     to     -168.599172742733     decreasing step to  0.14573685E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.4092401538E-04 after     77 steps, step:  0.14574E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3168635490E-04 after     78 steps, step:  0.86718E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.3638388109E-04 after     79 steps, step:  0.64712E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1816563196E-04 after     80 steps, step:  0.48245E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1591753348E-04 after     81 steps, step:  0.12801E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1728312994E-04 after     82 steps, step:  0.27668E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.2679159595E-04 after     83 steps, step:  0.29601E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1627243144E-04 after     84 steps, step:  0.24216E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1682145587E-04 after     85 steps, step:  0.28550E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.1028345820E-04 after     86 steps, step:  0.68401E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.7219959277E-05 after     87 steps, step:  0.28992E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.5206092208E-05 after     88 steps, step:  0.86666E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1001939576E-04 after     89 steps, step:  0.93852E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.5959652050E-05 after     90 steps, step:  0.68327E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.4542153406E-05 after     91 steps, step:  0.10435E-05
 mylbfgs> Energy and RMS force=    -168.5991727        0.5614315536E-05 after     92 steps, step:  0.62208E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3107289223E-05 after     93 steps, step:  0.18434E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.2370249439E-05 after     94 steps, step:  0.28122E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.2704084285E-05 after     95 steps, step:  0.19552E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.2391059214E-05 after     96 steps, step:  0.30051E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.2177247742E-05 after     97 steps, step:  0.25115E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.4372059855E-05 after     98 steps, step:  0.64910E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.2465535883E-05 after     99 steps, step:  0.33509E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1865849701E-05 after    100 steps, step:  0.93770E-07
 mylbfgs> Energy and RMS force=    -168.5991727        0.2058485842E-05 after    101 steps, step:  0.35103E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.3772611141E-05 after    102 steps, step:  0.49919E-06
 mylbfgs> Energy and RMS force=    -168.5991727        0.1303486666E-05 after    103 steps, step:  0.88335E-07
 mylbfgs> Energy and RMS force=    -168.5991727        0.8580680255E-06 after    104 steps, step:  0.94673E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016782679
 mylbfgs> Final energy is   -168.59917274660313    
 Minus side of path:                     105 steps. Energy=    -168.5991727       time=       0.00
 path> number of entries in EofS file=   266
 Frames will be dumped to points.path.xyz with probability     0.1258/    0.1923 steps on the plus/minus sides
 Transition state will be frame number     23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6152706 0.90789E-01     -168.5244814 0.74691E-01     -168.5991727   0.926   0.632   8.265   4.598
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.599172746603131 RMS=        0.000000858068026
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
        *NEW* (Placed in 12)                                    Known (#11)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217192 RMS=        0.000000762008579
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.503149292     for      1 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008580
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.736711413     for      2 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008575
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.845677118     for      3 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008574
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.874470423     for      4 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217192 RMS=        0.000000762008571
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.817758027     for      5 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008573
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.559453844     for      6 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008578
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.129094718     for      7 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217192 RMS=        0.000000762008582
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.808546328     for      8 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217277 RMS=        0.000000762008584
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.343097566     for      9 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008581
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.028405178     for     10 and     12
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.615270617217220 RMS=        0.000000762008582
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.6317505090     for     11 and     12
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 11 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.131938E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.393313896632        -168.397227289065        -168.402980570575       -0.966667394283149E-02
path> energy at ts, C and D and diff=    -168.393313896632        -168.402980570581        -168.407047916551       -0.137340199195251E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.407047916555        -168.409407282571       -0.160933859389729E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.409407282573        -168.410689430241       -0.173755336086856E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.410689430242        -168.411380629874       -0.180667332416249E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.411380629874        -168.411760055040       -0.184461584079259E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.411760055040        -168.411973988017       -0.186600913849304E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.411973988017        -168.412097775719       -0.187838790873514E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.412097775720        -168.412170920833       -0.188570242012531E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.412170920833        -168.412214810006       -0.189009133740967E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.412214810006        -168.412241423931       -0.189275272987004E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.412241423931        -168.412257675118       -0.189437784861468E-01
 path> golden section + pushoff, energy, delta, step:     -168.412257675118       -0.189437784861468E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4122627        0.2066328665     after      0 steps
 energy increase:    -168.412262666389     to     -166.718131682391     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4198818        0.1749385374     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4239122        0.8230146209E-01 after      2 steps, step:  0.33401E-02
 mylbfgs> Energy and RMS force=    -168.4261857        0.6183074118E-01 after      3 steps, step:  0.40829E-02
 mylbfgs> Energy and RMS force=    -168.4281499        0.7017328630E-01 after      4 steps, step:  0.58761E-02
 mylbfgs> Energy and RMS force=    -168.4293560        0.1457726346     after      5 steps, step:  0.10487E-01
 mylbfgs> Energy and RMS force=    -168.4314995        0.6712514461E-01 after      6 steps, step:  0.29858E-02
 mylbfgs> Energy and RMS force=    -168.4333270        0.6387193047E-01 after      7 steps, step:  0.55814E-02
 mylbfgs> Energy and RMS force=    -168.4357520        0.9240342640E-01 after      8 steps, step:  0.10698E-01
 mylbfgs> Energy and RMS force=    -168.4402071        0.1225429100     after      9 steps, step:  0.21186E-01
 energy increase:    -168.440207124112     to     -168.436827805235     decreasing step to  0.44774149E-02
 mylbfgs> Energy and RMS force=    -168.4413682        0.1243581099     after     10 steps, step:  0.44774E-02
 mylbfgs> Energy and RMS force=    -168.4468708        0.1102437534     after     11 steps, step:  0.37710E-01
 mylbfgs> Energy and RMS force=    -168.4512751        0.1165248658     after     12 steps, step:  0.86326E-02
 mylbfgs> Energy and RMS force=    -168.4543922        0.1041613112     after     13 steps, step:  0.10490E-01
 mylbfgs> Energy and RMS force=    -168.4560065        0.4947890077E-01 after     14 steps, step:  0.10416E-01
 mylbfgs> Energy and RMS force=    -168.4566739        0.4247306128E-01 after     15 steps, step:  0.19930E-02
 mylbfgs> Energy and RMS force=    -168.4584831        0.6431543633E-01 after     16 steps, step:  0.94647E-02
 mylbfgs> Energy and RMS force=    -168.4593073        0.1113879342     after     17 steps, step:  0.11740E-01
 mylbfgs> Energy and RMS force=    -168.4606955        0.6068617858E-01 after     18 steps, step:  0.35044E-02
 mylbfgs> Energy and RMS force=    -168.4624287        0.5098311728E-01 after     19 steps, step:  0.10646E-01
 mylbfgs> Energy and RMS force=    -168.4637208        0.6182599291E-01 after     20 steps, step:  0.11436E-01
 mylbfgs> Energy and RMS force=    -168.4657726        0.1232674991     after     21 steps, step:  0.25625E-01
 mylbfgs> Energy and RMS force=    -168.4677568        0.8061837307E-01 after     22 steps, step:  0.20381E-01
 mylbfgs> Energy and RMS force=    -168.4692164        0.5708829949E-01 after     23 steps, step:  0.32591E-02
 mylbfgs> Energy and RMS force=    -168.4718028        0.7263270711E-01 after     24 steps, step:  0.13060E-01
 mylbfgs> Energy and RMS force=    -168.4758892        0.9703034893E-01 after     25 steps, step:  0.28570E-01
 mylbfgs> Energy and RMS force=    -168.4783367        0.2025656563     after     26 steps, step:  0.74059E-01
 mylbfgs> Energy and RMS force=    -168.4849194        0.8099671608E-01 after     27 steps, step:  0.78425E-02
 mylbfgs> Energy and RMS force=    -168.4876501        0.6375467208E-01 after     28 steps, step:  0.53750E-02
 mylbfgs> Energy and RMS force=    -168.4905404        0.1110800311     after     29 steps, step:  0.31404E-01
 mylbfgs> Energy and RMS force=    -168.4914214        0.1501848478     after     30 steps, step:  0.93504E-02
 mylbfgs> Energy and RMS force=    -168.4932663        0.5455855542E-01 after     31 steps, step:  0.41865E-02
 mylbfgs> Energy and RMS force=    -168.4940302        0.3550524474E-01 after     32 steps, step:  0.25666E-02
 mylbfgs> Energy and RMS force=    -168.4954947        0.4930769033E-01 after     33 steps, step:  0.83294E-02
 mylbfgs> Energy and RMS force=    -168.4969282        0.5428554498E-01 after     34 steps, step:  0.88507E-02
 mylbfgs> Energy and RMS force=    -168.4970609        0.1732495156     after     35 steps, step:  0.26166E-01
 mylbfgs> Energy and RMS force=    -168.5000299        0.3940556910E-01 after     36 steps, step:  0.32954E-02
 mylbfgs> Energy and RMS force=    -168.5006268        0.3230173628E-01 after     37 steps, step:  0.23541E-02
 mylbfgs> Energy and RMS force=    -168.5019251        0.3662630712E-01 after     38 steps, step:  0.10266E-01
 energy increase:    -168.501925134028     to     -168.501385900674     decreasing step to  0.14085853E-02
 mylbfgs> Energy and RMS force=    -168.5021557        0.3305621758E-01 after     39 steps, step:  0.14086E-02
 mylbfgs> Energy and RMS force=    -168.5032753        0.3951677331E-01 after     40 steps, step:  0.13599E-01
 mylbfgs> Energy and RMS force=    -168.5041419        0.6667051600E-01 after     41 steps, step:  0.12663E-01
 mylbfgs> Energy and RMS force=    -168.5051430        0.4011543168E-01 after     42 steps, step:  0.12711E-01
 mylbfgs> Energy and RMS force=    -168.5056518        0.3432585836E-01 after     43 steps, step:  0.32372E-02
 mylbfgs> Energy and RMS force=    -168.5066757        0.5143699613E-01 after     44 steps, step:  0.12345E-01
 mylbfgs> Energy and RMS force=    -168.5074827        0.6296150913E-01 after     45 steps, step:  0.11030E-01
 mylbfgs> Energy and RMS force=    -168.5083163        0.4242245336E-01 after     46 steps, step:  0.56194E-02
 mylbfgs> Energy and RMS force=    -168.5099792        0.4435437100E-01 after     47 steps, step:  0.24195E-01
 mylbfgs> Energy and RMS force=    -168.5105069        0.7385652749E-01 after     48 steps, step:  0.12990E-01
 mylbfgs> Energy and RMS force=    -168.5111230        0.4666031880E-01 after     49 steps, step:  0.48055E-02
 mylbfgs> Energy and RMS force=    -168.5119744        0.3255802515E-01 after     50 steps, step:  0.14328E-01
 mylbfgs> Energy and RMS force=    -168.5123886        0.3482808469E-01 after     51 steps, step:  0.67749E-02
 mylbfgs> Energy and RMS force=    -168.5130323        0.6839410421E-01 after     52 steps, step:  0.22071E-01
 mylbfgs> Energy and RMS force=    -168.5136786        0.3286570189E-01 after     53 steps, step:  0.50623E-02
 mylbfgs> Energy and RMS force=    -168.5139650        0.2906745948E-01 after     54 steps, step:  0.20033E-02
 mylbfgs> Energy and RMS force=    -168.5146002        0.4145841674E-01 after     55 steps, step:  0.70610E-02
 mylbfgs> Energy and RMS force=    -168.5149146        0.7534673920E-01 after     56 steps, step:  0.14057E-01
 mylbfgs> Energy and RMS force=    -168.5154814        0.3244130097E-01 after     57 steps, step:  0.25290E-02
 mylbfgs> Energy and RMS force=    -168.5158963        0.2618329533E-01 after     58 steps, step:  0.82717E-02
 mylbfgs> Energy and RMS force=    -168.5162443        0.2749676641E-01 after     59 steps, step:  0.99326E-02
 mylbfgs> Energy and RMS force=    -168.5167260        0.3566038829E-01 after     60 steps, step:  0.10119E-01
 energy increase:    -168.516726046493     to     -168.516631727501     decreasing step to  0.50105611E-03
 mylbfgs> Energy and RMS force=    -168.5167951        0.2830317538E-01 after     61 steps, step:  0.50106E-03
 mylbfgs> Energy and RMS force=    -168.5170089        0.1983333370E-01 after     62 steps, step:  0.15086E-02
 mylbfgs> Energy and RMS force=    -168.5171244        0.2450020473E-01 after     63 steps, step:  0.15442E-02
 mylbfgs> Energy and RMS force=    -168.5173895        0.2406811968E-01 after     64 steps, step:  0.50046E-02
 mylbfgs> Energy and RMS force=    -168.5176084        0.2643119776E-01 after     65 steps, step:  0.62017E-02
 energy increase:    -168.517608433399     to     -168.517522761886     decreasing step to  0.76712855E-03
 mylbfgs> Energy and RMS force=    -168.5176517        0.2107979469E-01 after     66 steps, step:  0.76713E-03
 mylbfgs> Energy and RMS force=    -168.5177721        0.9449182389E-02 after     67 steps, step:  0.32984E-02
 mylbfgs> Energy and RMS force=    -168.5178058        0.9226953375E-02 after     68 steps, step:  0.10432E-02
 mylbfgs> Energy and RMS force=    -168.5178445        0.2025734344E-01 after     69 steps, step:  0.24279E-02
 mylbfgs> Energy and RMS force=    -168.5178882        0.7344599612E-02 after     70 steps, step:  0.45781E-03
 mylbfgs> Energy and RMS force=    -168.5178978        0.5418826846E-02 after     71 steps, step:  0.37633E-03
 mylbfgs> Energy and RMS force=    -168.5179153        0.3869826348E-02 after     72 steps, step:  0.79499E-03
 energy increase:    -168.517915278192     to     -168.517905149039     decreasing step to  0.11626820E-03
 mylbfgs> Energy and RMS force=    -168.5179179        0.3134500931E-02 after     73 steps, step:  0.11627E-03
 mylbfgs> Energy and RMS force=    -168.5179275        0.3749896997E-02 after     74 steps, step:  0.75779E-03
 mylbfgs> Energy and RMS force=    -168.5179360        0.3320414215E-02 after     75 steps, step:  0.71480E-03
 energy increase:    -168.517935998964     to     -168.517924526368     decreasing step to  0.18432518E-03
 mylbfgs> Energy and RMS force=    -168.5179387        0.2876463339E-02 after     76 steps, step:  0.18433E-03
 mylbfgs> Energy and RMS force=    -168.5179491        0.2858216379E-02 after     77 steps, step:  0.12628E-02
 energy increase:    -168.517949071591     to     -168.517946816005     decreasing step to  0.98189152E-04
 mylbfgs> Energy and RMS force=    -168.5179502        0.2540606298E-02 after     78 steps, step:  0.98189E-04
 mylbfgs> Energy and RMS force=    -168.5179555        0.2461033711E-02 after     79 steps, step:  0.61949E-03
 mylbfgs> Energy and RMS force=    -168.5179577        0.4407627841E-02 after     80 steps, step:  0.51935E-03
 mylbfgs> Energy and RMS force=    -168.5179597        0.1297869532E-02 after     81 steps, step:  0.15860E-03
 mylbfgs> Energy and RMS force=    -168.5179601        0.1057773444E-02 after     82 steps, step:  0.91061E-04
 mylbfgs> Energy and RMS force=    -168.5179614        0.1540827960E-02 after     83 steps, step:  0.23625E-03
 mylbfgs> Energy and RMS force=    -168.5179620        0.2598272220E-02 after     84 steps, step:  0.33701E-03
 mylbfgs> Energy and RMS force=    -168.5179629        0.1218539381E-02 after     85 steps, step:  0.11117E-03
 mylbfgs> Energy and RMS force=    -168.5179635        0.1046305143E-02 after     86 steps, step:  0.17792E-03
 mylbfgs> Energy and RMS force=    -168.5179641        0.1233072675E-02 after     87 steps, step:  0.25974E-03
 energy increase:    -168.517964134541     to     -168.517962997987     decreasing step to  0.57910874E-04
 mylbfgs> Energy and RMS force=    -168.5179644        0.1108081073E-02 after     88 steps, step:  0.57911E-04
 mylbfgs> Energy and RMS force=    -168.5179652        0.1149956747E-02 after     89 steps, step:  0.36325E-03
 mylbfgs> Energy and RMS force=    -168.5179662        0.1466987475E-02 after     90 steps, step:  0.36126E-03
 mylbfgs> Energy and RMS force=    -168.5179664        0.3432764615E-02 after     91 steps, step:  0.62170E-03
 mylbfgs> Energy and RMS force=    -168.5179676        0.9567063525E-03 after     92 steps, step:  0.18184E-03
 mylbfgs> Energy and RMS force=    -168.5179679        0.7486216938E-03 after     93 steps, step:  0.87234E-04
 mylbfgs> Energy and RMS force=    -168.5179682        0.8562652243E-03 after     94 steps, step:  0.16177E-03
 energy increase:    -168.517968247368     to     -168.517968039626     decreasing step to  0.27711861E-04
 mylbfgs> Energy and RMS force=    -168.5179684        0.7397912359E-03 after     95 steps, step:  0.27712E-04
 mylbfgs> Energy and RMS force=    -168.5179688        0.8980659328E-03 after     96 steps, step:  0.20837E-03
 mylbfgs> Energy and RMS force=    -168.5179693        0.1240557177E-02 after     97 steps, step:  0.25644E-03
 mylbfgs> Energy and RMS force=    -168.5179697        0.1921328667E-02 after     98 steps, step:  0.47263E-03
 mylbfgs> Energy and RMS force=    -168.5179702        0.7415644656E-03 after     99 steps, step:  0.66538E-04
 mylbfgs> Energy and RMS force=    -168.5179704        0.5818026637E-03 after    100 steps, step:  0.79115E-04
 mylbfgs> Energy and RMS force=    -168.5179706        0.4693929255E-03 after    101 steps, step:  0.13042E-03
 energy increase:    -168.517970567053     to     -168.517970480050     decreasing step to  0.18554696E-04
 mylbfgs> Energy and RMS force=    -168.5179706        0.4171444431E-03 after    102 steps, step:  0.18555E-04
 mylbfgs> Energy and RMS force=    -168.5179708        0.4423086364E-03 after    103 steps, step:  0.17143E-03
 mylbfgs> Energy and RMS force=    -168.5179708        0.6939239261E-03 after    104 steps, step:  0.13571E-03
 mylbfgs> Energy and RMS force=    -168.5179709        0.2871693131E-03 after    105 steps, step:  0.37002E-04
 mylbfgs> Energy and RMS force=    -168.5179709        0.2619880242E-03 after    106 steps, step:  0.23959E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.3364780042E-03 after    107 steps, step:  0.69805E-04
 energy increase:    -168.517970998302     to     -168.517970977894     decreasing step to  0.10217061E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.2515768761E-03 after    108 steps, step:  0.10217E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1295622360E-03 after    109 steps, step:  0.58102E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1269192075E-03 after    110 steps, step:  0.22955E-04
 energy increase:    -168.517971040115     to     -168.517971020854     decreasing step to  0.69680181E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1118010677E-03 after    111 steps, step:  0.69680E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.8922102758E-04 after    112 steps, step:  0.40001E-04
 mylbfgs> Energy and RMS force=    -168.5179711        0.1963499937E-03 after    113 steps, step:  0.21573E-04
 mylbfgs> Energy and RMS force=    -168.5179711        0.7833790127E-04 after    114 steps, step:  0.79809E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4993203217E-04 after    115 steps, step:  0.30499E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4230388153E-04 after    116 steps, step:  0.45691E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4276731459E-04 after    117 steps, step:  0.58782E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1161048102E-03 after    118 steps, step:  0.11216E-04
 mylbfgs> Energy and RMS force=    -168.5179711        0.4067756464E-04 after    119 steps, step:  0.48153E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2237211137E-04 after    120 steps, step:  0.32268E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2109566809E-04 after    121 steps, step:  0.34318E-05
 energy increase:    -168.517971069815     to     -168.517971069534     decreasing step to  0.50765113E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1846386236E-04 after    122 steps, step:  0.50765E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2039787503E-04 after    123 steps, step:  0.33544E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2348692396E-04 after    124 steps, step:  0.31342E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.3923969221E-04 after    125 steps, step:  0.40022E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1520903528E-04 after    126 steps, step:  0.10071E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1166886149E-04 after    127 steps, step:  0.96049E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1250498810E-04 after    128 steps, step:  0.17472E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2836719110E-04 after    129 steps, step:  0.28620E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1078191418E-04 after    130 steps, step:  0.17670E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.9654058020E-05 after    131 steps, step:  0.10443E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1082281478E-04 after    132 steps, step:  0.19695E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2978987358E-04 after    133 steps, step:  0.32782E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1009111440E-04 after    134 steps, step:  0.88910E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.7415809309E-05 after    135 steps, step:  0.53802E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.8972840782E-05 after    136 steps, step:  0.11093E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1191315783E-04 after    137 steps, step:  0.20378E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1403792405E-04 after    138 steps, step:  0.35977E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.6441217280E-05 after    139 steps, step:  0.40874E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.6333898070E-05 after    140 steps, step:  0.42920E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.6829037828E-05 after    141 steps, step:  0.17117E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2762895018E-04 after    142 steps, step:  0.41778E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4928002566E-05 after    143 steps, step:  0.65462E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.3550070715E-05 after    144 steps, step:  0.34661E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.3278311447E-05 after    145 steps, step:  0.12667E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1016069252E-04 after    146 steps, step:  0.11465E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4159638799E-05 after    147 steps, step:  0.46543E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2607342234E-05 after    148 steps, step:  0.55657E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2954621212E-05 after    149 steps, step:  0.47430E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.6101082641E-05 after    150 steps, step:  0.97081E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.4797675961E-05 after    151 steps, step:  0.64542E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1957853796E-05 after    152 steps, step:  0.24981E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1691933385E-05 after    153 steps, step:  0.95423E-07
 mylbfgs> Energy and RMS force=    -168.5179711        0.2324675747E-05 after    154 steps, step:  0.35512E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.3177899224E-05 after    155 steps, step:  0.52634E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2698551455E-05 after    156 steps, step:  0.60671E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.8033674151E-06 after    157 steps, step:  0.15312E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023386087
 mylbfgs> Final energy is   -168.51797107142849    
 Plus  side of path:                     158 steps. Energy=    -168.5179711       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.393313896632        -168.396671845394        -168.400818307511       -0.750441087924969E-02
path> energy at ts, C and D and diff=    -168.393313896632        -168.400818307515        -168.403299137959       -0.998524132694456E-02
path> energy at ts, C and D and diff=    -168.393313896632        -168.403299137961        -168.404529771561       -0.112158749294053E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.404529771562        -168.405101721335       -0.117878247027932E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405101721335        -168.405364634895       -0.120507382632695E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405364634896        -168.405487971236       -0.121740746038199E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405487971236        -168.405548139033       -0.122342424007513E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405548139033        -168.405578926723       -0.122650300915268E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405578926723        -168.405595447745       -0.122815511132046E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405595447745        -168.405604685827       -0.122907891948500E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405604685827        -168.405610020283       -0.122961236506853E-01
path> energy at ts, C and D and diff=    -168.393313896632        -168.405610020282        -168.405613173085       -0.122992764532057E-01
 path> golden section - pushoff, energy, delta, step:     -168.405613173085       -0.122992764532057E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.4056141        0.2085585284     after      0 steps
 energy increase:    -168.405614125022     to     -167.009586715214     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4148753        0.1418345686     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4179829        0.7717707654E-01 after      2 steps, step:  0.36286E-02
 mylbfgs> Energy and RMS force=    -168.4195825        0.5869367057E-01 after      3 steps, step:  0.32758E-02
 mylbfgs> Energy and RMS force=    -168.4213787        0.6395975526E-01 after      4 steps, step:  0.56823E-02
 mylbfgs> Energy and RMS force=    -168.4230802        0.1249999898     after      5 steps, step:  0.10666E-01
 mylbfgs> Energy and RMS force=    -168.4254139        0.7399117615E-01 after      6 steps, step:  0.60361E-02
 mylbfgs> Energy and RMS force=    -168.4285352        0.8273799230E-01 after      7 steps, step:  0.11991E-01
 mylbfgs> Energy and RMS force=    -168.4326839        0.1231189944     after      8 steps, step:  0.18652E-01
 mylbfgs> Energy and RMS force=    -168.4449628        0.2540433815     after      9 steps, step:  0.62314E-01
 mylbfgs> Energy and RMS force=    -168.4656460        0.4129511760     after     10 steps, step:  0.10000    
 energy increase:    -168.465646036690     to     -168.458899418203     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.4682926        0.4276596169     after     11 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.4859018        0.4772987991     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.5297043        0.3736172353     after     13 steps, step:  0.48748E-01
 mylbfgs> Energy and RMS force=    -168.5643130        0.4260399855     after     14 steps, step:  0.22731E-01
 mylbfgs> Energy and RMS force=    -168.6024739        0.2346180182     after     15 steps, step:  0.36874E-01
 mylbfgs> Energy and RMS force=    -168.6231981        0.2142754703     after     16 steps, step:  0.29542E-01
 mylbfgs> Energy and RMS force=    -168.6381795        0.3712888604     after     17 steps, step:  0.27920E-01
 mylbfgs> Energy and RMS force=    -168.6521302        0.1538460874     after     18 steps, step:  0.10300E-01
 mylbfgs> Energy and RMS force=    -168.6569904        0.1341795590     after     19 steps, step:  0.48686E-02
 mylbfgs> Energy and RMS force=    -168.6694824        0.1698225766     after     20 steps, step:  0.19913E-01
 mylbfgs> Energy and RMS force=    -168.6813941        0.1866725496     after     21 steps, step:  0.23360E-01
 mylbfgs> Energy and RMS force=    -168.6903658        0.2733946058     after     22 steps, step:  0.41979E-01
 mylbfgs> Energy and RMS force=    -168.7011717        0.1393249292     after     23 steps, step:  0.10378E-01
 mylbfgs> Energy and RMS force=    -168.7098748        0.1576961464     after     24 steps, step:  0.14070E-01
 mylbfgs> Energy and RMS force=    -168.7248520        0.1996674745     after     25 steps, step:  0.35580E-01
 mylbfgs> Energy and RMS force=    -168.7419519        0.3505920897     after     26 steps, step:  0.67511E-01
 mylbfgs> Energy and RMS force=    -168.7562843        0.2659169081     after     27 steps, step:  0.34914E-01
 mylbfgs> Energy and RMS force=    -168.7714233        0.1644445739     after     28 steps, step:  0.28694E-01
 mylbfgs> Energy and RMS force=    -168.7839529        0.2050066530     after     29 steps, step:  0.23633E-01
 mylbfgs> Energy and RMS force=    -168.7936492        0.1711280153     after     30 steps, step:  0.30907E-01
 mylbfgs> Energy and RMS force=    -168.8025449        0.1335210372     after     31 steps, step:  0.17383E-01
 mylbfgs> Energy and RMS force=    -168.8163851        0.1538192204     after     32 steps, step:  0.32640E-01
 mylbfgs> Energy and RMS force=    -168.8234638        0.2671347009     after     33 steps, step:  0.29528E-01
 mylbfgs> Energy and RMS force=    -168.8327670        0.1481022169     after     34 steps, step:  0.10083E-01
 mylbfgs> Energy and RMS force=    -168.8438096        0.1478270256     after     35 steps, step:  0.20189E-01
 mylbfgs> Energy and RMS force=    -168.8530623        0.1661782785     after     36 steps, step:  0.22802E-01
 mylbfgs> Energy and RMS force=    -168.8639995        0.3529248562     after     37 steps, step:  0.60393E-01
 mylbfgs> Energy and RMS force=    -168.8779118        0.1530551654     after     38 steps, step:  0.28057E-01
 mylbfgs> Energy and RMS force=    -168.8842716        0.1154773692     after     39 steps, step:  0.63847E-02
 mylbfgs> Energy and RMS force=    -168.8925294        0.1422613015     after     40 steps, step:  0.24137E-01
 mylbfgs> Energy and RMS force=    -168.8984956        0.2523201474     after     41 steps, step:  0.39358E-01
 mylbfgs> Energy and RMS force=    -168.9059111        0.1385366096     after     42 steps, step:  0.11273E-01
 mylbfgs> Energy and RMS force=    -168.9149201        0.1211745154     after     43 steps, step:  0.37241E-01
 mylbfgs> Energy and RMS force=    -168.9204463        0.1319213225     after     44 steps, step:  0.24932E-01
 mylbfgs> Energy and RMS force=    -168.9228608        0.3471996231     after     45 steps, step:  0.75757E-01
 mylbfgs> Energy and RMS force=    -168.9352106        0.9382833058E-01 after     46 steps, step:  0.14868E-01
 mylbfgs> Energy and RMS force=    -168.9385466        0.8703436203E-01 after     47 steps, step:  0.81083E-02
 mylbfgs> Energy and RMS force=    -168.9451101        0.1660474606     after     48 steps, step:  0.29876E-01
 mylbfgs> Energy and RMS force=    -168.9479516        0.1681243877     after     49 steps, step:  0.17148E-01
 mylbfgs> Energy and RMS force=    -168.9507153        0.7839852298E-01 after     50 steps, step:  0.45760E-02
 mylbfgs> Energy and RMS force=    -168.9527883        0.5904937814E-01 after     51 steps, step:  0.83844E-02
 mylbfgs> Energy and RMS force=    -168.9550408        0.6699561437E-01 after     52 steps, step:  0.12535E-01
 mylbfgs> Energy and RMS force=    -168.9580907        0.1144852537     after     53 steps, step:  0.23166E-01
 mylbfgs> Energy and RMS force=    -168.9582500        0.1555840668     after     54 steps, step:  0.22303E-01
 mylbfgs> Energy and RMS force=    -168.9604528        0.3314526048E-01 after     55 steps, step:  0.10127E-01
 mylbfgs> Energy and RMS force=    -168.9607627        0.2926170377E-01 after     56 steps, step:  0.20680E-02
 mylbfgs> Energy and RMS force=    -168.9615891        0.4029805871E-01 after     57 steps, step:  0.55685E-02
 mylbfgs> Energy and RMS force=    -168.9617352        0.9232733833E-01 after     58 steps, step:  0.76650E-02
 mylbfgs> Energy and RMS force=    -168.9624453        0.2721591237E-01 after     59 steps, step:  0.23784E-02
 mylbfgs> Energy and RMS force=    -168.9626334        0.1910675638E-01 after     60 steps, step:  0.17819E-02
 mylbfgs> Energy and RMS force=    -168.9628332        0.1997030335E-01 after     61 steps, step:  0.26994E-02
 mylbfgs> Energy and RMS force=    -168.9631059        0.2350724184E-01 after     62 steps, step:  0.36356E-02
 mylbfgs> Energy and RMS force=    -168.9631482        0.5522693168E-01 after     63 steps, step:  0.65104E-02
 mylbfgs> Energy and RMS force=    -168.9634290        0.1922333746E-01 after     64 steps, step:  0.13267E-02
 mylbfgs> Energy and RMS force=    -168.9635321        0.1788694092E-01 after     65 steps, step:  0.82012E-03
 mylbfgs> Energy and RMS force=    -168.9638283        0.2634704226E-01 after     66 steps, step:  0.39284E-02
 mylbfgs> Energy and RMS force=    -168.9642905        0.4098338803E-01 after     67 steps, step:  0.80239E-02
 mylbfgs> Energy and RMS force=    -168.9649824        0.6259857507E-01 after     68 steps, step:  0.20413E-01
 mylbfgs> Energy and RMS force=    -168.9659431        0.4750702513E-01 after     69 steps, step:  0.13036E-01
 mylbfgs> Energy and RMS force=    -168.9680082        0.8218956853E-01 after     70 steps, step:  0.34953E-01
 mylbfgs> Energy and RMS force=    -168.9704537        0.1161015802     after     71 steps, step:  0.37508E-01
 mylbfgs> Energy and RMS force=    -168.9729531        0.2567533785     after     72 steps, step:  0.68813E-01
 mylbfgs> Energy and RMS force=    -168.9809976        0.1467919490     after     73 steps, step:  0.98289E-02
 mylbfgs> Energy and RMS force=    -168.9873824        0.1350924000     after     74 steps, step:  0.18924E-01
 mylbfgs> Energy and RMS force=    -168.9984787        0.1874120176     after     75 steps, step:  0.52931E-01
 energy increase:    -168.998478661068     to     -168.987877866428     decreasing step to  0.47280234E-02
 mylbfgs> Energy and RMS force=    -169.0019205        0.1690394426     after     76 steps, step:  0.47280E-02
 mylbfgs> Energy and RMS force=    -169.0168037        0.1655186844     after     77 steps, step:  0.42733E-01
 mylbfgs> Energy and RMS force=    -169.0300283        0.2609074584     after     78 steps, step:  0.42013E-01
 mylbfgs> Energy and RMS force=    -169.0518133        0.2392865028     after     79 steps, step:  0.91098E-01
 mylbfgs> Energy and RMS force=    -169.0768121        0.2329643828     after     80 steps, step:  0.57671E-01
 mylbfgs> Energy and RMS force=    -169.1209065        0.3669198397     after     81 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.1611424        0.5102576351     after     82 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2062441        0.6437462002     after     83 steps, step:  0.10000    
 energy increase:    -169.206244141645     to     -169.137288945488     decreasing step to  0.55437995E-02
 mylbfgs> Energy and RMS force=    -169.2209867        0.5879099829     after     84 steps, step:  0.55438E-02
 mylbfgs> Energy and RMS force=    -169.2857965        0.4970302332     after     85 steps, step:  0.41462E-01
 mylbfgs> Energy and RMS force=    -169.3371824        0.6974106403     after     86 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4245005        0.6360346388     after     87 steps, step:  0.83383E-01
 mylbfgs> Energy and RMS force=    -169.4428990        0.7676423540     after     88 steps, step:  0.31237E-01
 mylbfgs> Energy and RMS force=    -169.4890537        0.2351129655     after     89 steps, step:  0.20734E-01
 mylbfgs> Energy and RMS force=    -169.4993317        0.1649347523     after     90 steps, step:  0.98675E-02
 mylbfgs> Energy and RMS force=    -169.5199698        0.1742874058     after     91 steps, step:  0.25355E-01
 mylbfgs> Energy and RMS force=    -169.5333846        0.2537370997     after     92 steps, step:  0.22672E-01
 mylbfgs> Energy and RMS force=    -169.5421110        0.1349215938     after     93 steps, step:  0.18839E-01
 mylbfgs> Energy and RMS force=    -169.5461495        0.9346787953E-01 after     94 steps, step:  0.55541E-02
 mylbfgs> Energy and RMS force=    -169.5503349        0.8956292126E-01 after     95 steps, step:  0.10146E-01
 mylbfgs> Energy and RMS force=    -169.5521301        0.1904554476     after     96 steps, step:  0.13556E-01
 mylbfgs> Energy and RMS force=    -169.5551213        0.7425609348E-01 after     97 steps, step:  0.27835E-02
 mylbfgs> Energy and RMS force=    -169.5568784        0.6250877690E-01 after     98 steps, step:  0.58216E-02
 mylbfgs> Energy and RMS force=    -169.5582741        0.6860464687E-01 after     99 steps, step:  0.63907E-02
 mylbfgs> Energy and RMS force=    -169.5608222        0.9217166472E-01 after    100 steps, step:  0.13937E-01
 mylbfgs> Energy and RMS force=    -169.5610190        0.1689160302     after    101 steps, step:  0.18169E-01
 mylbfgs> Energy and RMS force=    -169.5635151        0.5321941945E-01 after    102 steps, step:  0.52046E-02
 mylbfgs> Energy and RMS force=    -169.5643215        0.4595181413E-01 after    103 steps, step:  0.24063E-02
 mylbfgs> Energy and RMS force=    -169.5661309        0.6548172507E-01 after    104 steps, step:  0.91434E-02
 mylbfgs> Energy and RMS force=    -169.5671995        0.1602115028     after    105 steps, step:  0.15825E-01
 mylbfgs> Energy and RMS force=    -169.5692425        0.6783882089E-01 after    106 steps, step:  0.58531E-02
 mylbfgs> Energy and RMS force=    -169.5707294        0.5844871808E-01 after    107 steps, step:  0.81042E-02
 mylbfgs> Energy and RMS force=    -169.5724706        0.8105615937E-01 after    108 steps, step:  0.13089E-01
 mylbfgs> Energy and RMS force=    -169.5757027        0.1159345412     after    109 steps, step:  0.24712E-01
 mylbfgs> Energy and RMS force=    -169.5784933        0.1931962529     after    110 steps, step:  0.54089E-01
 mylbfgs> Energy and RMS force=    -169.5828976        0.8242350085E-01 after    111 steps, step:  0.65114E-02
 mylbfgs> Energy and RMS force=    -169.5858742        0.9082445141E-01 after    112 steps, step:  0.80597E-02
 mylbfgs> Energy and RMS force=    -169.5899317        0.1083875865     after    113 steps, step:  0.23571E-01
 mylbfgs> Energy and RMS force=    -169.5902109        0.3224612469     after    114 steps, step:  0.42636E-01
 mylbfgs> Energy and RMS force=    -169.5976605        0.1047693859     after    115 steps, step:  0.78032E-02
 mylbfgs> Energy and RMS force=    -169.6000877        0.7911940852E-01 after    116 steps, step:  0.33388E-02
 mylbfgs> Energy and RMS force=    -169.6046764        0.1113477556     after    117 steps, step:  0.20180E-01
 mylbfgs> Energy and RMS force=    -169.6109671        0.1554737679     after    118 steps, step:  0.30560E-01
 mylbfgs> Energy and RMS force=    -169.6146899        0.1996961782     after    119 steps, step:  0.41222E-01
 mylbfgs> Energy and RMS force=    -169.6206929        0.9117514438E-01 after    120 steps, step:  0.80511E-02
 mylbfgs> Energy and RMS force=    -169.6245377        0.8810496835E-01 after    121 steps, step:  0.76068E-02
 mylbfgs> Energy and RMS force=    -169.6300984        0.1129664497     after    122 steps, step:  0.19462E-01
 energy increase:    -169.630098423799     to     -169.628860395501     decreasing step to  0.30184606E-02
 mylbfgs> Energy and RMS force=    -169.6313310        0.9780041478E-01 after    123 steps, step:  0.30185E-02
 mylbfgs> Energy and RMS force=    -169.6363843        0.7690053908E-01 after    124 steps, step:  0.26526E-01
 mylbfgs> Energy and RMS force=    -169.6381540        0.1551868079     after    125 steps, step:  0.13329E-01
 mylbfgs> Energy and RMS force=    -169.6408844        0.7570487879E-01 after    126 steps, step:  0.48632E-02
 mylbfgs> Energy and RMS force=    -169.6426274        0.5523821932E-01 after    127 steps, step:  0.69593E-02
 mylbfgs> Energy and RMS force=    -169.6439040        0.6324178835E-01 after    128 steps, step:  0.60642E-02
 mylbfgs> Energy and RMS force=    -169.6459472        0.1182357977     after    129 steps, step:  0.19381E-01
 mylbfgs> Energy and RMS force=    -169.6476756        0.7300092138E-01 after    130 steps, step:  0.70032E-02
 mylbfgs> Energy and RMS force=    -169.6486676        0.6051925158E-01 after    131 steps, step:  0.26247E-02
 mylbfgs> Energy and RMS force=    -169.6505918        0.6991887834E-01 after    132 steps, step:  0.10629E-01
 mylbfgs> Energy and RMS force=    -169.6515193        0.1747227985     after    133 steps, step:  0.22390E-01
 mylbfgs> Energy and RMS force=    -169.6537353        0.7644228682E-01 after    134 steps, step:  0.19989E-02
 mylbfgs> Energy and RMS force=    -169.6555128        0.5156515946E-01 after    135 steps, step:  0.10530E-01
 mylbfgs> Energy and RMS force=    -169.6567356        0.6256089263E-01 after    136 steps, step:  0.13810E-01
 mylbfgs> Energy and RMS force=    -169.6589073        0.9073406051E-01 after    137 steps, step:  0.18748E-01
 energy increase:    -169.658907335137     to     -169.658098158462     decreasing step to  0.18875566E-02
 mylbfgs> Energy and RMS force=    -169.6592903        0.7743038250E-01 after    138 steps, step:  0.18876E-02
 mylbfgs> Energy and RMS force=    -169.6606269        0.4812579712E-01 after    139 steps, step:  0.73404E-02
 mylbfgs> Energy and RMS force=    -169.6613303        0.4883109393E-01 after    140 steps, step:  0.40070E-02
 mylbfgs> Energy and RMS force=    -169.6626885        0.8163452700E-01 after    141 steps, step:  0.11966E-01
 mylbfgs> Energy and RMS force=    -169.6633298        0.7849204913E-01 after    142 steps, step:  0.89843E-02
 mylbfgs> Energy and RMS force=    -169.6640141        0.3824108901E-01 after    143 steps, step:  0.28185E-02
 mylbfgs> Energy and RMS force=    -169.6645961        0.3308927024E-01 after    144 steps, step:  0.26394E-02
 mylbfgs> Energy and RMS force=    -169.6653433        0.4141614739E-01 after    145 steps, step:  0.55059E-02
 mylbfgs> Energy and RMS force=    -169.6654920        0.1286516606     after    146 steps, step:  0.12995E-01
 mylbfgs> Energy and RMS force=    -169.6668236        0.3351634188E-01 after    147 steps, step:  0.36546E-02
 mylbfgs> Energy and RMS force=    -169.6671745        0.2688836179E-01 after    148 steps, step:  0.24559E-02
 mylbfgs> Energy and RMS force=    -169.6676385        0.3379284543E-01 after    149 steps, step:  0.63560E-02
 energy increase:    -169.667638514431     to     -169.667455378847     decreasing step to  0.90812778E-03
 mylbfgs> Energy and RMS force=    -169.6677385        0.2810299571E-01 after    150 steps, step:  0.90813E-03
 mylbfgs> Energy and RMS force=    -169.6681956        0.2952573807E-01 after    151 steps, step:  0.65094E-02
 mylbfgs> Energy and RMS force=    -169.6686379        0.3785894553E-01 after    152 steps, step:  0.66518E-02
 mylbfgs> Energy and RMS force=    -169.6686972        0.9006956724E-01 after    153 steps, step:  0.12050E-01
 mylbfgs> Energy and RMS force=    -169.6693464        0.2529807834E-01 after    154 steps, step:  0.34409E-02
 mylbfgs> Energy and RMS force=    -169.6695163        0.2036673249E-01 after    155 steps, step:  0.14649E-02
 mylbfgs> Energy and RMS force=    -169.6697872        0.2087518500E-01 after    156 steps, step:  0.32649E-02
 mylbfgs> Energy and RMS force=    -169.6698770        0.5430801034E-01 after    157 steps, step:  0.41971E-02
 mylbfgs> Energy and RMS force=    -169.6700767        0.1084992299E-01 after    158 steps, step:  0.16012E-02
 mylbfgs> Energy and RMS force=    -169.6701003        0.8697396624E-02 after    159 steps, step:  0.54533E-03
 mylbfgs> Energy and RMS force=    -169.6701499        0.1127146312E-01 after    160 steps, step:  0.15762E-02
 mylbfgs> Energy and RMS force=    -169.6701505        0.1785638552E-01 after    161 steps, step:  0.17181E-02
 mylbfgs> Energy and RMS force=    -169.6701755        0.4277602089E-02 after    162 steps, step:  0.51455E-03
 mylbfgs> Energy and RMS force=    -169.6701788        0.3473825457E-02 after    163 steps, step:  0.14644E-03
 mylbfgs> Energy and RMS force=    -169.6701870        0.3110785514E-02 after    164 steps, step:  0.66198E-03
 mylbfgs> Energy and RMS force=    -169.6701906        0.7386175042E-02 after    165 steps, step:  0.45247E-03
 mylbfgs> Energy and RMS force=    -169.6701962        0.3091127312E-02 after    166 steps, step:  0.26180E-03
 mylbfgs> Energy and RMS force=    -169.6702002        0.2197629304E-02 after    167 steps, step:  0.30566E-03
 mylbfgs> Energy and RMS force=    -169.6702025        0.2592543741E-02 after    168 steps, step:  0.31074E-03
 mylbfgs> Energy and RMS force=    -169.6702026        0.4902819115E-02 after    169 steps, step:  0.37808E-03
 mylbfgs> Energy and RMS force=    -169.6702045        0.1314380532E-02 after    170 steps, step:  0.10490E-03
 mylbfgs> Energy and RMS force=    -169.6702049        0.1006831631E-02 after    171 steps, step:  0.45959E-04
 mylbfgs> Energy and RMS force=    -169.6702054        0.1146496628E-02 after    172 steps, step:  0.10960E-03
 mylbfgs> Energy and RMS force=    -169.6702059        0.2068167723E-02 after    173 steps, step:  0.15273E-03
 mylbfgs> Energy and RMS force=    -169.6702063        0.7770658540E-03 after    174 steps, step:  0.85197E-04
 mylbfgs> Energy and RMS force=    -169.6702065        0.6873586635E-03 after    175 steps, step:  0.57485E-04
 mylbfgs> Energy and RMS force=    -169.6702068        0.8205994169E-03 after    176 steps, step:  0.94914E-04
 mylbfgs> Energy and RMS force=    -169.6702068        0.2117325656E-02 after    177 steps, step:  0.16181E-03
 mylbfgs> Energy and RMS force=    -169.6702072        0.7113044658E-03 after    178 steps, step:  0.23947E-04
 mylbfgs> Energy and RMS force=    -169.6702073        0.5114798385E-03 after    179 steps, step:  0.26720E-04
 mylbfgs> Energy and RMS force=    -169.6702074        0.6051952436E-03 after    180 steps, step:  0.59355E-04
 mylbfgs> Energy and RMS force=    -169.6702076        0.6261404993E-03 after    181 steps, step:  0.89439E-04
 energy increase:    -169.670207569448     to     -169.670207561979     decreasing step to  0.13477211E-04
 mylbfgs> Energy and RMS force=    -169.6702076        0.5554337792E-03 after    182 steps, step:  0.13477E-04
 mylbfgs> Energy and RMS force=    -169.6702077        0.3979307109E-03 after    183 steps, step:  0.98123E-04
 mylbfgs> Energy and RMS force=    -169.6702078        0.4390381106E-03 after    184 steps, step:  0.60023E-04
 mylbfgs> Energy and RMS force=    -169.6702078        0.8080035599E-03 after    185 steps, step:  0.11705E-03
 mylbfgs> Energy and RMS force=    -169.6702079        0.2217638770E-03 after    186 steps, step:  0.25754E-04
 mylbfgs> Energy and RMS force=    -169.6702079        0.2026362231E-03 after    187 steps, step:  0.89524E-05
 mylbfgs> Energy and RMS force=    -169.6702079        0.2439348581E-03 after    188 steps, step:  0.24452E-04
 mylbfgs> Energy and RMS force=    -169.6702079        0.6081115998E-03 after    189 steps, step:  0.44348E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.1970208591E-03 after    190 steps, step:  0.12678E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.1346293362E-03 after    191 steps, step:  0.17513E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.1428596336E-03 after    192 steps, step:  0.31345E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.3146805616E-03 after    193 steps, step:  0.28209E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.9879953311E-04 after    194 steps, step:  0.90929E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.8156055556E-04 after    195 steps, step:  0.59994E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.1049631707E-03 after    196 steps, step:  0.95994E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.1876873431E-03 after    197 steps, step:  0.17532E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.9490061293E-04 after    198 steps, step:  0.91830E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.7261724773E-04 after    199 steps, step:  0.64996E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.7787027307E-04 after    200 steps, step:  0.82195E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.2303161853E-03 after    201 steps, step:  0.17550E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.6571558899E-04 after    202 steps, step:  0.25709E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.3826392613E-04 after    203 steps, step:  0.22381E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.4416328995E-04 after    204 steps, step:  0.46611E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.4796209455E-04 after    205 steps, step:  0.57759E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.9647990528E-04 after    206 steps, step:  0.12096E-04
 mylbfgs> Energy and RMS force=    -169.6702080        0.4697901680E-04 after    207 steps, step:  0.77800E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.3042084822E-04 after    208 steps, step:  0.19624E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.2957481732E-04 after    209 steps, step:  0.43485E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.6082026852E-04 after    210 steps, step:  0.48071E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.2213135184E-04 after    211 steps, step:  0.13365E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.1691611956E-04 after    212 steps, step:  0.27215E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.1863277269E-04 after    213 steps, step:  0.37622E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.2893279587E-04 after    214 steps, step:  0.52617E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.5010514249E-04 after    215 steps, step:  0.54228E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.1131675478E-04 after    216 steps, step:  0.29325E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.9757989657E-05 after    217 steps, step:  0.40470E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.1075418604E-04 after    218 steps, step:  0.20239E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.2293448055E-04 after    219 steps, step:  0.17709E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.7280226256E-05 after    220 steps, step:  0.91547E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.5608221454E-05 after    221 steps, step:  0.59099E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.6673562647E-05 after    222 steps, step:  0.87493E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.1669983695E-04 after    223 steps, step:  0.15856E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.6973178330E-05 after    224 steps, step:  0.41419E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.5451044926E-05 after    225 steps, step:  0.53516E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.6232012473E-05 after    226 steps, step:  0.70422E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.9869920817E-05 after    227 steps, step:  0.12709E-05
 mylbfgs> Energy and RMS force=    -169.6702080        0.8104891617E-05 after    228 steps, step:  0.99088E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.3345529764E-05 after    229 steps, step:  0.32637E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.2830542359E-05 after    230 steps, step:  0.11597E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.3304271496E-05 after    231 steps, step:  0.41551E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.3750068225E-05 after    232 steps, step:  0.70279E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.7971378958E-05 after    233 steps, step:  0.78894E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.1034595872E-05 after    234 steps, step:  0.39613E-06
 mylbfgs> Energy and RMS force=    -169.6702080        0.8972140029E-06 after    235 steps, step:  0.25444E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014396983
 mylbfgs> Final energy is   -169.67020803129083    
 Minus side of path:                     236 steps. Energy=    -169.6702080       time=       0.02
 path> number of entries in EofS file=   395
 Frames will be dumped to points.path.xyz with probability     0.1274/    0.0851 steps on the plus/minus sides
 Transition state will be frame number     23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5179711 0.12466         -168.3933139  1.2769         -169.6702080   4.496   1.536   3.152  12.054
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428491 RMS=        0.000000803367415
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.596718500     for      1 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428462 RMS=        0.000000803367418
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.815062010     for      2 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428462 RMS=        0.000000803367421
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.639338212     for      3 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428548 RMS=        0.000000803367424
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.875297772     for      4 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428548 RMS=        0.000000803367428
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.864369772     for      5 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428548 RMS=        0.000000803367436
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.684135635     for      6 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428605 RMS=        0.000000803367436
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.296440662     for      7 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428605 RMS=        0.000000803367436
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.970205735     for      8 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428576 RMS=        0.000000803367432
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.416911388     for      9 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428548 RMS=        0.000000803367428
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.124797470     for     10 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428548 RMS=        0.000000803367430
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.166348529     for     11 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071428576 RMS=        0.000000803367430
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.053736518     for     12 and     13
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290827 RMS=        0.000000897214003
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.689618637     for      1 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290798 RMS=        0.000000897214004
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.948462379     for      2 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290770 RMS=        0.000000897214015
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.027762403     for      3 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290770 RMS=        0.000000897214015
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.075483744     for      4 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290855 RMS=        0.000000897214021
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.622828044     for      5 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290827 RMS=        0.000000897214009
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.227603298     for      6 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290770 RMS=        0.000000897214013
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.116254065     for      7 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290798 RMS=        0.000000897214025
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.797276427     for      8 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290827 RMS=        0.000000897214017
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.734908275     for      9 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290827 RMS=        0.000000897214016
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.662032399     for     10 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290798 RMS=        0.000000897214017
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.419021763     for     11 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290770 RMS=        0.000000897214013
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.288973249     for     12 and     14
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.670208031290798 RMS=        0.000000897214016
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.536364623     for     13 and     14
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.237307E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -167.938165658221        -167.944631337965        -167.953252269630       -0.150866114093446E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.953252269639        -167.958701999217       -0.205363409961876E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.958701999222        -167.961472670978       -0.233070127569874E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.961472670980        -167.962757243705       -0.245915854833925E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.962757243705        -167.963332479715       -0.251668214939968E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963332479716        -167.963590103113       -0.254244448915983E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963590103113        -167.963708334969       -0.255426767481310E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963708334969        -167.963764869907       -0.255992116860568E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963764869907        -167.963793281611       -0.256276233902213E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963793281611        -167.963808296376       -0.256426381548351E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963808296376        -167.963816591940       -0.256509337189925E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.963816591940        -167.963821340127       -0.256556819053912E-01
 path> golden section + pushoff, energy, delta, step:     -167.963821340127       -0.256556819053912E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9638227        0.1487390517     after      0 steps
 energy increase:    -167.963822748627     to     -166.320358610168     decreasing step to  0.10000000E-01
 energy increase:    -167.963822748627     to     -167.963182834425     decreasing step to  0.10000000E-02
 mylbfgs> Energy and RMS force=    -167.9652467        0.1197138306     after      1 steps, step:  0.10000E-02
 mylbfgs> Energy and RMS force=    -167.9693169        0.6159280765E-01 after      2 steps, step:  0.57523E-02
 mylbfgs> Energy and RMS force=    -167.9705841        0.5744497705E-01 after      3 steps, step:  0.31454E-02
 mylbfgs> Energy and RMS force=    -167.9721489        0.6034379182E-01 after      4 steps, step:  0.73972E-02
 mylbfgs> Energy and RMS force=    -167.9731616        0.5554803578E-01 after      5 steps, step:  0.45970E-02
 mylbfgs> Energy and RMS force=    -167.9740533        0.4979239355E-01 after      6 steps, step:  0.36226E-02
 mylbfgs> Energy and RMS force=    -167.9759978        0.6710121995E-01 after      7 steps, step:  0.12600E-01
 mylbfgs> Energy and RMS force=    -167.9772290        0.1190433031     after      8 steps, step:  0.17459E-01
 mylbfgs> Energy and RMS force=    -167.9789599        0.6688115978E-01 after      9 steps, step:  0.34972E-02
 mylbfgs> Energy and RMS force=    -167.9814455        0.7212582372E-01 after     10 steps, step:  0.12879E-01
 mylbfgs> Energy and RMS force=    -167.9841684        0.1025811441     after     11 steps, step:  0.19126E-01
 mylbfgs> Energy and RMS force=    -167.9945298        0.1943289562     after     12 steps, step:  0.75332E-01
 mylbfgs> Energy and RMS force=    -168.0008861        0.3367548805     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.0181821        0.2538513692     after     14 steps, step:  0.76770E-02
 mylbfgs> Energy and RMS force=    -168.0684143        0.3298180305     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.1153432        0.4596912409     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.1587680        0.7377878573     after     17 steps, step:  0.32549E-01
 mylbfgs> Energy and RMS force=    -168.2047568        0.3232017839     after     18 steps, step:  0.35447E-01
 mylbfgs> Energy and RMS force=    -168.2526453        0.3633076229     after     19 steps, step:  0.66340E-01
 mylbfgs> Energy and RMS force=    -168.2935966        0.3355367986     after     20 steps, step:  0.33566E-01
 mylbfgs> Energy and RMS force=    -168.3448982        0.2804368233     after     21 steps, step:  0.56617E-01
 mylbfgs> Energy and RMS force=    -168.3821841        0.3907775921     after     22 steps, step:  0.62235E-01
 mylbfgs> Energy and RMS force=    -168.4112520        0.2575180393     after     23 steps, step:  0.24420E-01
 mylbfgs> Energy and RMS force=    -168.4252211        0.1681977032     after     24 steps, step:  0.10701E-01
 mylbfgs> Energy and RMS force=    -168.4395195        0.1524182446     after     25 steps, step:  0.17716E-01
 mylbfgs> Energy and RMS force=    -168.4539939        0.2529853508     after     26 steps, step:  0.35924E-01
 mylbfgs> Energy and RMS force=    -168.4638863        0.2101196220     after     27 steps, step:  0.29379E-01
 mylbfgs> Energy and RMS force=    -168.4702694        0.1135366898     after     28 steps, step:  0.53223E-02
 mylbfgs> Energy and RMS force=    -168.4760860        0.9659559632E-01 after     29 steps, step:  0.12378E-01
 mylbfgs> Energy and RMS force=    -168.4813887        0.1036104739     after     30 steps, step:  0.16343E-01
 mylbfgs> Energy and RMS force=    -168.4848509        0.2551143897     after     31 steps, step:  0.39427E-01
 mylbfgs> Energy and RMS force=    -168.4921610        0.8141268719E-01 after     32 steps, step:  0.81554E-02
 mylbfgs> Energy and RMS force=    -168.4942016        0.6529183483E-01 after     33 steps, step:  0.38650E-02
 mylbfgs> Energy and RMS force=    -168.4974496        0.7690516248E-01 after     34 steps, step:  0.13824E-01
 energy increase:    -168.497449626779     to     -168.497220440980     decreasing step to  0.25628411E-02
 mylbfgs> Energy and RMS force=    -168.4981250        0.6482132566E-01 after     35 steps, step:  0.25628E-02
 mylbfgs> Energy and RMS force=    -168.5009790        0.5459652926E-01 after     36 steps, step:  0.19247E-01
 mylbfgs> Energy and RMS force=    -168.5022272        0.7172229835E-01 after     37 steps, step:  0.11308E-01
 mylbfgs> Energy and RMS force=    -168.5032161        0.5265690677E-01 after     38 steps, step:  0.90098E-02
 mylbfgs> Energy and RMS force=    -168.5037331        0.3433879018E-01 after     39 steps, step:  0.29595E-02
 mylbfgs> Energy and RMS force=    -168.5044122        0.3271431658E-01 after     40 steps, step:  0.43743E-02
 mylbfgs> Energy and RMS force=    -168.5050287        0.4612598555E-01 after     41 steps, step:  0.53301E-02
 mylbfgs> Energy and RMS force=    -168.5057832        0.3119944709E-01 after     42 steps, step:  0.76167E-02
 mylbfgs> Energy and RMS force=    -168.5063100        0.3409682276E-01 after     43 steps, step:  0.70916E-02
 mylbfgs> Energy and RMS force=    -168.5066368        0.3598151211E-01 after     44 steps, step:  0.74075E-02
 mylbfgs> Energy and RMS force=    -168.5068644        0.2136702657E-01 after     45 steps, step:  0.13489E-02
 mylbfgs> Energy and RMS force=    -168.5070697        0.1997960640E-01 after     46 steps, step:  0.16538E-02
 mylbfgs> Energy and RMS force=    -168.5073670        0.2505987884E-01 after     47 steps, step:  0.39560E-02
 mylbfgs> Energy and RMS force=    -168.5075252        0.6245979509E-01 after     48 steps, step:  0.98993E-02
 mylbfgs> Energy and RMS force=    -168.5079891        0.2638693901E-01 after     49 steps, step:  0.21972E-02
 mylbfgs> Energy and RMS force=    -168.5082996        0.2134653748E-01 after     50 steps, step:  0.44116E-02
 mylbfgs> Energy and RMS force=    -168.5085960        0.2850768010E-01 after     51 steps, step:  0.70924E-02
 mylbfgs> Energy and RMS force=    -168.5088638        0.7158223348E-01 after     52 steps, step:  0.13961E-01
 mylbfgs> Energy and RMS force=    -168.5093689        0.3326002695E-01 after     53 steps, step:  0.55096E-02
 mylbfgs> Energy and RMS force=    -168.5097977        0.2519207514E-01 after     54 steps, step:  0.67328E-02
 mylbfgs> Energy and RMS force=    -168.5101928        0.3555922332E-01 after     55 steps, step:  0.80733E-02
 mylbfgs> Energy and RMS force=    -168.5109824        0.5119652058E-01 after     56 steps, step:  0.15442E-01
 mylbfgs> Energy and RMS force=    -168.5114504        0.9299851290E-01 after     57 steps, step:  0.30478E-01
 mylbfgs> Energy and RMS force=    -168.5125341        0.3394863334E-01 after     58 steps, step:  0.21575E-02
 mylbfgs> Energy and RMS force=    -168.5130881        0.3372331923E-01 after     59 steps, step:  0.34506E-02
 mylbfgs> Energy and RMS force=    -168.5141852        0.4518965489E-01 after     60 steps, step:  0.13111E-01
 mylbfgs> Energy and RMS force=    -168.5143329        0.1323010102     after     61 steps, step:  0.27295E-01
 mylbfgs> Energy and RMS force=    -168.5159482        0.3488827955E-01 after     62 steps, step:  0.51712E-02
 mylbfgs> Energy and RMS force=    -168.5162681        0.2401869402E-01 after     63 steps, step:  0.15183E-02
 mylbfgs> Energy and RMS force=    -168.5167227        0.2388683631E-01 after     64 steps, step:  0.73936E-02
 energy increase:    -168.516722698803     to     -168.516680368818     decreasing step to  0.11445727E-02
 mylbfgs> Energy and RMS force=    -168.5167983        0.2220318771E-01 after     65 steps, step:  0.11446E-02
 mylbfgs> Energy and RMS force=    -168.5171588        0.2181237621E-01 after     66 steps, step:  0.97297E-02
 mylbfgs> Energy and RMS force=    -168.5174063        0.2507697651E-01 after     67 steps, step:  0.52437E-02
 mylbfgs> Energy and RMS force=    -168.5175400        0.2974641646E-01 after     68 steps, step:  0.37036E-02
 mylbfgs> Energy and RMS force=    -168.5176365        0.1345618283E-01 after     69 steps, step:  0.14221E-02
 mylbfgs> Energy and RMS force=    -168.5176930        0.1092691691E-01 after     70 steps, step:  0.14495E-02
 mylbfgs> Energy and RMS force=    -168.5177443        0.1173205899E-01 after     71 steps, step:  0.14460E-02
 mylbfgs> Energy and RMS force=    -168.5177835        0.3162591409E-01 after     72 steps, step:  0.28623E-02
 mylbfgs> Energy and RMS force=    -168.5178689        0.8007815644E-02 after     73 steps, step:  0.93657E-03
 mylbfgs> Energy and RMS force=    -168.5178869        0.5358702383E-02 after     74 steps, step:  0.50557E-03
 mylbfgs> Energy and RMS force=    -168.5179061        0.5945140572E-02 after     75 steps, step:  0.89029E-03
 mylbfgs> Energy and RMS force=    -168.5179149        0.1542580353E-01 after     76 steps, step:  0.12446E-02
 mylbfgs> Energy and RMS force=    -168.5179350        0.5149705411E-02 after     77 steps, step:  0.33588E-03
 mylbfgs> Energy and RMS force=    -168.5179414        0.3471769736E-02 after     78 steps, step:  0.28716E-03
 mylbfgs> Energy and RMS force=    -168.5179468        0.3974587573E-02 after     79 steps, step:  0.37460E-03
 mylbfgs> Energy and RMS force=    -168.5179568        0.4021716824E-02 after     80 steps, step:  0.68644E-03
 energy increase:    -168.517956750947     to     -168.517954942478     decreasing step to  0.10745721E-03
 mylbfgs> Energy and RMS force=    -168.5179581        0.3614559896E-02 after     81 steps, step:  0.10746E-03
 mylbfgs> Energy and RMS force=    -168.5179648        0.2191480813E-02 after     82 steps, step:  0.79370E-03
 mylbfgs> Energy and RMS force=    -168.5179668        0.3292858444E-02 after     83 steps, step:  0.40104E-03
 mylbfgs> Energy and RMS force=    -168.5179688        0.1396778107E-02 after     84 steps, step:  0.21821E-03
 mylbfgs> Energy and RMS force=    -168.5179693        0.9892067078E-03 after     85 steps, step:  0.70957E-04
 mylbfgs> Energy and RMS force=    -168.5179701        0.1056545809E-02 after     86 steps, step:  0.14079E-03
 energy increase:    -168.517970075154     to     -168.517970024749     decreasing step to  0.20960432E-04
 mylbfgs> Energy and RMS force=    -168.5179702        0.8306298676E-03 after     87 steps, step:  0.20960E-04
 mylbfgs> Energy and RMS force=    -168.5179705        0.5141063668E-03 after     88 steps, step:  0.14614E-03
 mylbfgs> Energy and RMS force=    -168.5179706        0.4738211537E-03 after     89 steps, step:  0.71354E-04
 energy increase:    -168.517970622434     to     -168.517970552059     decreasing step to  0.14311246E-04
 mylbfgs> Energy and RMS force=    -168.5179707        0.3719582946E-03 after     90 steps, step:  0.14311E-04
 mylbfgs> Energy and RMS force=    -168.5179708        0.2537303889E-03 after     91 steps, step:  0.83583E-04
 mylbfgs> Energy and RMS force=    -168.5179708        0.5337716775E-03 after     92 steps, step:  0.37136E-04
 mylbfgs> Energy and RMS force=    -168.5179708        0.2269725478E-03 after     93 steps, step:  0.20194E-04
 mylbfgs> Energy and RMS force=    -168.5179708        0.2044609256E-03 after     94 steps, step:  0.23970E-04
 mylbfgs> Energy and RMS force=    -168.5179709        0.2409747115E-03 after     95 steps, step:  0.27341E-04
 mylbfgs> Energy and RMS force=    -168.5179709        0.5822489715E-03 after     96 steps, step:  0.74513E-04
 mylbfgs> Energy and RMS force=    -168.5179709        0.1772997943E-03 after     97 steps, step:  0.24132E-04
 mylbfgs> Energy and RMS force=    -168.5179709        0.1374839559E-03 after     98 steps, step:  0.10946E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1664898484E-03 after     99 steps, step:  0.26727E-04
 energy increase:    -168.517970955045     to     -168.517970951081     decreasing step to  0.48032865E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1333538281E-03 after    100 steps, step:  0.48033E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1602143880E-03 after    101 steps, step:  0.35321E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1743741978E-03 after    102 steps, step:  0.31932E-04
 energy increase:    -168.517970985689     to     -168.517970962405     decreasing step to  0.80390027E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1484572097E-03 after    103 steps, step:  0.80390E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1193095448E-03 after    104 steps, step:  0.42522E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1704448101E-03 after    105 steps, step:  0.31125E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.2284966607E-03 after    106 steps, step:  0.35480E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.1006879550E-03 after    107 steps, step:  0.84536E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.9801004370E-04 after    108 steps, step:  0.75502E-05
 mylbfgs> Energy and RMS force=    -168.5179710        0.1143040853E-03 after    109 steps, step:  0.13131E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.2255527730E-03 after    110 steps, step:  0.26175E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.7582503990E-04 after    111 steps, step:  0.13830E-04
 mylbfgs> Energy and RMS force=    -168.5179710        0.7619500161E-04 after    112 steps, step:  0.84451E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.9943175793E-04 after    113 steps, step:  0.28759E-04
 energy increase:    -168.517971053384     to     -168.517971051984     decreasing step to  0.37714530E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.9148372449E-04 after    114 steps, step:  0.37715E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.8651783295E-04 after    115 steps, step:  0.32058E-04
 mylbfgs> Energy and RMS force=    -168.5179711        0.9646372664E-04 after    116 steps, step:  0.25339E-04
 energy increase:    -168.517971063312     to     -168.517971062057     decreasing step to  0.36972752E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.7190649629E-04 after    117 steps, step:  0.36973E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.5139851511E-04 after    118 steps, step:  0.19231E-04
 mylbfgs> Energy and RMS force=    -168.5179711        0.6013002573E-04 after    119 steps, step:  0.90618E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.3758341409E-04 after    120 steps, step:  0.98605E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.5112112034E-04 after    121 steps, step:  0.50159E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.2023780329E-04 after    122 steps, step:  0.24355E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1474064324E-04 after    123 steps, step:  0.93333E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2177940210E-04 after    124 steps, step:  0.23753E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1429366083E-04 after    125 steps, step:  0.15928E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1035057086E-04 after    126 steps, step:  0.94541E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1906064803E-04 after    127 steps, step:  0.40724E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1253422206E-04 after    128 steps, step:  0.16778E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.7040595677E-05 after    129 steps, step:  0.49917E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.5383534079E-05 after    130 steps, step:  0.61750E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.7247350688E-05 after    131 steps, step:  0.14588E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.1555798887E-04 after    132 steps, step:  0.21245E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.5648378856E-05 after    133 steps, step:  0.15611E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4238357909E-05 after    134 steps, step:  0.57416E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.5622651641E-05 after    135 steps, step:  0.99038E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1158255093E-04 after    136 steps, step:  0.10383E-05
 mylbfgs> Energy and RMS force=    -168.5179711        0.4122892532E-05 after    137 steps, step:  0.19848E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2716068488E-05 after    138 steps, step:  0.24070E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.3034110968E-05 after    139 steps, step:  0.41692E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.2347584748E-05 after    140 steps, step:  0.53886E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.8168268565E-05 after    141 steps, step:  0.51577E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1757609187E-05 after    142 steps, step:  0.21794E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1167308947E-05 after    143 steps, step:  0.49453E-07
 mylbfgs> Energy and RMS force=    -168.5179711        0.1178727090E-05 after    144 steps, step:  0.27700E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1233450874E-05 after    145 steps, step:  0.17161E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.1891723362E-05 after    146 steps, step:  0.30908E-06
 mylbfgs> Energy and RMS force=    -168.5179711        0.7647956469E-06 after    147 steps, step:  0.56407E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0027978240
 mylbfgs> Final energy is   -168.51797107142687    
 Plus  side of path:                     148 steps. Energy=    -168.5179711       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -167.938165658221        -167.944872623551        -167.954642481655       -0.164768234342887E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.954642481665        -167.961939854637       -0.237741964154452E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.961939854643        -167.966632369166       -0.284667109450254E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.966632369171        -167.969520128885       -0.313544706640698E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.969520128888        -167.971279151536       -0.331134933153123E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.971279151538        -167.972351284270       -0.341856260490090E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.972351284271        -167.973006911841       -0.348412536201863E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.973006911842        -167.973409141892       -0.352434836704276E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.973409141892        -167.973656527446       -0.354908692249012E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.973656527446        -167.973808942311       -0.356432840896730E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.973808942311        -167.973902953327       -0.357372951058039E-01
path> energy at ts, C and D and diff=    -167.938165658221        -167.973902953327        -167.973960983119       -0.357953248973786E-01
 path> golden section - pushoff, energy, delta, step:     -167.973960983119       -0.357953248973786E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.9739789        0.1564329700     after      0 steps
 energy increase:    -167.973978904070     to     -166.757665974782     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.9774893        0.2136479220     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.9823340        0.8584312277E-01 after      2 steps, step:  0.33248E-02
 mylbfgs> Energy and RMS force=    -167.9846336        0.7315671729E-01 after      3 steps, step:  0.34837E-02
 mylbfgs> Energy and RMS force=    -167.9887381        0.1040749308     after      4 steps, step:  0.93617E-02
 mylbfgs> Energy and RMS force=    -167.9949203        0.1377461873     after      5 steps, step:  0.15748E-01
 mylbfgs> Energy and RMS force=    -168.0103195        0.2941455659     after      6 steps, step:  0.55116E-01
 mylbfgs> Energy and RMS force=    -168.0469279        0.3591614514     after      7 steps, step:  0.93222E-01
 mylbfgs> Energy and RMS force=    -168.0840117        0.5036678252     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.1228358        0.6289146504     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2238363        0.6991499604     after     10 steps, step:  0.88592E-01
 mylbfgs> Energy and RMS force=    -168.3980959        0.7983893645     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.5839603        0.9057462157     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.8314412         1.096290481     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.0032632         1.124921453     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2689424         1.215470869     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6053819         1.082303444     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8301896        0.8300682670     after     17 steps, step:  0.84494E-01
 mylbfgs> Energy and RMS force=    -170.0386376        0.7958135768     after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.1903517        0.4856939276     after     19 steps, step:  0.38624E-01
 mylbfgs> Energy and RMS force=    -170.2825811        0.4473726838     after     20 steps, step:  0.37436E-01
 mylbfgs> Energy and RMS force=    -170.4341298        0.5760563143     after     21 steps, step:  0.92514E-01
 mylbfgs> Energy and RMS force=    -170.5308372        0.8425178958     after     22 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.6585180        0.4379932762     after     23 steps, step:  0.29747E-01
 mylbfgs> Energy and RMS force=    -170.7402026        0.3075119556     after     24 steps, step:  0.35816E-01
 mylbfgs> Energy and RMS force=    -170.7997101        0.3652267285     after     25 steps, step:  0.51938E-01
 mylbfgs> Energy and RMS force=    -170.8513273        0.4359899349     after     26 steps, step:  0.67007E-01
 mylbfgs> Energy and RMS force=    -170.8860368        0.2139163444     after     27 steps, step:  0.17645E-01
 mylbfgs> Energy and RMS force=    -170.8983298        0.1323890211     after     28 steps, step:  0.11219E-01
 mylbfgs> Energy and RMS force=    -170.9070786        0.9593915085E-01 after     29 steps, step:  0.14020E-01
 mylbfgs> Energy and RMS force=    -170.9121420        0.1476330155     after     30 steps, step:  0.20813E-01
 mylbfgs> Energy and RMS force=    -170.9159387        0.8161979769E-01 after     31 steps, step:  0.71503E-02
 mylbfgs> Energy and RMS force=    -170.9180056        0.6509258464E-01 after     32 steps, step:  0.43707E-02
 mylbfgs> Energy and RMS force=    -170.9212468        0.6703114155E-01 after     33 steps, step:  0.11565E-01
 mylbfgs> Energy and RMS force=    -170.9232315        0.1530770223     after     34 steps, step:  0.17799E-01
 mylbfgs> Energy and RMS force=    -170.9261985        0.7128953329E-01 after     35 steps, step:  0.56514E-02
 mylbfgs> Energy and RMS force=    -170.9282141        0.5591051467E-01 after     36 steps, step:  0.80659E-02
 mylbfgs> Energy and RMS force=    -170.9298715        0.6674781482E-01 after     37 steps, step:  0.85580E-02
 mylbfgs> Energy and RMS force=    -170.9333310        0.8006914931E-01 after     38 steps, step:  0.18104E-01
 energy increase:    -170.933330994575     to     -170.930167617277     decreasing step to  0.30767081E-02
 mylbfgs> Energy and RMS force=    -170.9340097        0.7594014421E-01 after     39 steps, step:  0.30767E-02
 mylbfgs> Energy and RMS force=    -170.9370329        0.5457998242E-01 after     40 steps, step:  0.20232E-01
 mylbfgs> Energy and RMS force=    -170.9385587        0.7236596986E-01 after     41 steps, step:  0.12899E-01
 mylbfgs> Energy and RMS force=    -170.9397782        0.5652322214E-01 after     42 steps, step:  0.98734E-02
 mylbfgs> Energy and RMS force=    -170.9402354        0.1784682398E-01 after     43 steps, step:  0.37846E-02
 mylbfgs> Energy and RMS force=    -170.9403415        0.1452333002E-01 after     44 steps, step:  0.13503E-02
 mylbfgs> Energy and RMS force=    -170.9404804        0.1393903816E-01 after     45 steps, step:  0.18304E-02
 mylbfgs> Energy and RMS force=    -170.9404934        0.3617715574E-01 after     46 steps, step:  0.29234E-02
 mylbfgs> Energy and RMS force=    -170.9406293        0.9616099015E-02 after     47 steps, step:  0.70545E-03
 mylbfgs> Energy and RMS force=    -170.9406632        0.7084644145E-02 after     48 steps, step:  0.77701E-03
 mylbfgs> Energy and RMS force=    -170.9407096        0.7618116269E-02 after     49 steps, step:  0.17050E-02
 mylbfgs> Energy and RMS force=    -170.9407427        0.1650716511E-01 after     50 steps, step:  0.20198E-02
 mylbfgs> Energy and RMS force=    -170.9407859        0.6191884795E-02 after     51 steps, step:  0.12633E-02
 mylbfgs> Energy and RMS force=    -170.9408068        0.5237979413E-02 after     52 steps, step:  0.74132E-03
 mylbfgs> Energy and RMS force=    -170.9408269        0.5837958750E-02 after     53 steps, step:  0.10272E-02
 energy increase:    -170.940826891951     to     -170.940822250635     decreasing step to  0.16588577E-03
 mylbfgs> Energy and RMS force=    -170.9408313        0.5050191458E-02 after     54 steps, step:  0.16589E-03
 mylbfgs> Energy and RMS force=    -170.9408491        0.3600942346E-02 after     55 steps, step:  0.11578E-02
 mylbfgs> Energy and RMS force=    -170.9408552        0.5197994679E-02 after     56 steps, step:  0.64713E-03
 mylbfgs> Energy and RMS force=    -170.9408584        0.3692847400E-02 after     57 steps, step:  0.42685E-03
 mylbfgs> Energy and RMS force=    -170.9408601        0.1207264798E-02 after     58 steps, step:  0.18214E-03
 mylbfgs> Energy and RMS force=    -170.9408605        0.9537961859E-03 after     59 steps, step:  0.64453E-04
 mylbfgs> Energy and RMS force=    -170.9408611        0.9380271582E-03 after     60 steps, step:  0.12260E-03
 mylbfgs> Energy and RMS force=    -170.9408612        0.2444998568E-02 after     61 steps, step:  0.16996E-03
 mylbfgs> Energy and RMS force=    -170.9408618        0.6087516117E-03 after     62 steps, step:  0.47278E-04
 mylbfgs> Energy and RMS force=    -170.9408619        0.4169494909E-03 after     63 steps, step:  0.37878E-04
 mylbfgs> Energy and RMS force=    -170.9408620        0.4987851655E-03 after     64 steps, step:  0.74868E-04
 mylbfgs> Energy and RMS force=    -170.9408622        0.5565478379E-03 after     65 steps, step:  0.84082E-04
 energy increase:    -170.940862179596     to     -170.940862155110     decreasing step to  0.10298281E-04
 mylbfgs> Energy and RMS force=    -170.9408622        0.4592385174E-03 after     66 steps, step:  0.10298E-04
 mylbfgs> Energy and RMS force=    -170.9408623        0.2347465410E-03 after     67 steps, step:  0.52840E-04
 mylbfgs> Energy and RMS force=    -170.9408623        0.2235376036E-03 after     68 steps, step:  0.21860E-04
 mylbfgs> Energy and RMS force=    -170.9408623        0.6032959598E-03 after     69 steps, step:  0.73367E-04
 mylbfgs> Energy and RMS force=    -170.9408624        0.1509284621E-03 after     70 steps, step:  0.15032E-04
 mylbfgs> Energy and RMS force=    -170.9408624        0.9054615671E-04 after     71 steps, step:  0.98736E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.7120111714E-04 after     72 steps, step:  0.81865E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.1266736076E-03 after     73 steps, step:  0.20162E-04
 mylbfgs> Energy and RMS force=    -170.9408624        0.1217332541E-03 after     74 steps, step:  0.20870E-04
 mylbfgs> Energy and RMS force=    -170.9408624        0.6172926220E-04 after     75 steps, step:  0.58832E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.4346001393E-04 after     76 steps, step:  0.10506E-04
 mylbfgs> Energy and RMS force=    -170.9408624        0.7476188811E-04 after     77 steps, step:  0.93720E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.3611755073E-04 after     78 steps, step:  0.57226E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.3480464897E-04 after     79 steps, step:  0.64130E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.4865442092E-04 after     80 steps, step:  0.65584E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.2569965303E-04 after     81 steps, step:  0.33425E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.2067084235E-04 after     82 steps, step:  0.32635E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.2362573395E-04 after     83 steps, step:  0.32740E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.2665090806E-04 after     84 steps, step:  0.33181E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.1446026001E-04 after     85 steps, step:  0.83291E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.1168154668E-04 after     86 steps, step:  0.20342E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.1178802994E-04 after     87 steps, step:  0.16133E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.2941422275E-04 after     88 steps, step:  0.38367E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.7187400766E-05 after     89 steps, step:  0.81803E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.6116989507E-05 after     90 steps, step:  0.27155E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.6909495726E-05 after     91 steps, step:  0.14089E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.1779343075E-04 after     92 steps, step:  0.19689E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.6961764952E-05 after     93 steps, step:  0.60484E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.4665952735E-05 after     94 steps, step:  0.82949E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.4929071855E-05 after     95 steps, step:  0.12762E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.1552694396E-04 after     96 steps, step:  0.16973E-05
 mylbfgs> Energy and RMS force=    -170.9408624        0.3881334314E-05 after     97 steps, step:  0.34383E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.2768682848E-05 after     98 steps, step:  0.21307E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.3698366057E-05 after     99 steps, step:  0.48242E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.3899273811E-05 after    100 steps, step:  0.62400E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.9351574166E-05 after    101 steps, step:  0.83722E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.1338242687E-05 after    102 steps, step:  0.31026E-06
 mylbfgs> Energy and RMS force=    -170.9408624        0.9947112736E-06 after    103 steps, step:  0.41664E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0018770337
 mylbfgs> Final energy is   -170.94086238236906    
 Minus side of path:                     104 steps. Energy=    -170.9408624       time=       0.01
 path> number of entries in EofS file=   253
 Frames will be dumped to points.path.xyz with probability     0.1361/    0.1942 steps on the plus/minus sides
 Transition state will be frame number     26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5179711 0.57981         -167.9381657  3.0027         -170.9408624   3.590   1.922   1.942  19.568
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.517971071426871 RMS=        0.000000764795647
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
        Known (#13)                                             *NEW* (Placed in 15)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369062 RMS=        0.000000994711274
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.742965839     for      1 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711274
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.234069422     for      2 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711276
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.727862362     for      3 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369062 RMS=        0.000000994711275
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.853601958     for      4 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711277
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.196940793     for      5 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369147 RMS=        0.000000994711275
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.157550566     for      6 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711275
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.600215532     for      7 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369176 RMS=        0.000000994711273
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.977308720     for      8 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369062 RMS=        0.000000994711272
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.660821849     for      9 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711273
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.042710628     for     10 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369119 RMS=        0.000000994711275
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.086535419     for     11 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369062 RMS=        0.000000994711272
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.173812110     for     12 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369090 RMS=        0.000000994711272
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.922048432     for     13 and     15
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.940862382369033 RMS=        0.000000994711274
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.401682700     for     14 and     15
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.373046E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.069149651205        -168.079394959468        -168.093639978194       -0.244903269895076E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.093639978208        -168.103661908149       -0.345122569444811E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.103661908158        -168.109721192411       -0.405715412061909E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.109721192416        -168.113248836593       -0.440991853884327E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.113248836596        -168.115303461002       -0.461538097970617E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.115303461004        -168.116514753976       -0.473651027716926E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.116514753977        -168.117238447110       -0.480887959056133E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.117238447111        -168.117675575505       -0.485259243007476E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.117675575506        -168.117941715827       -0.487920646221198E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.117941715827        -168.118104629128       -0.489549779233585E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.118104629128        -168.118204706924       -0.490550557198617E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.118204706924        -168.118266324144       -0.491166729396184E-01
 path> golden section + pushoff, energy, delta, step:     -168.118266324144       -0.491166729396184E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.1182853        0.2068384937     after      0 steps
 energy increase:    -168.118285328547     to     -166.958505197178     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.1281449        0.1760961259     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.1334698        0.9777821910E-01 after      2 steps, step:  0.48804E-02
 mylbfgs> Energy and RMS force=    -168.1376634        0.9074730842E-01 after      3 steps, step:  0.72571E-02
 mylbfgs> Energy and RMS force=    -168.1424120        0.1208761565     after      4 steps, step:  0.98437E-02
 mylbfgs> Energy and RMS force=    -168.1543564        0.1954965226     after      5 steps, step:  0.30919E-01
 mylbfgs> Energy and RMS force=    -168.1769324        0.2861932246     after      6 steps, step:  0.58064E-01
 mylbfgs> Energy and RMS force=    -168.2228062        0.4285906843     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2641081        0.5925029648     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2931220        0.6889268551     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.3510035        0.7916290290     after     10 steps, step:  0.24891E-01
 mylbfgs> Energy and RMS force=    -168.4454403        0.5222336625     after     11 steps, step:  0.36509E-01
 mylbfgs> Energy and RMS force=    -168.5130983        0.4384385310     after     12 steps, step:  0.76810E-01
 mylbfgs> Energy and RMS force=    -168.5828812        0.5028187072     after     13 steps, step:  0.47269E-01
 mylbfgs> Energy and RMS force=    -168.6247188        0.5069726353     after     14 steps, step:  0.29867E-01
 mylbfgs> Energy and RMS force=    -168.6543721        0.2682220102     after     15 steps, step:  0.97889E-02
 mylbfgs> Energy and RMS force=    -168.6795469        0.2340302269     after     16 steps, step:  0.21847E-01
 mylbfgs> Energy and RMS force=    -168.7080556        0.2583859165     after     17 steps, step:  0.32048E-01
 mylbfgs> Energy and RMS force=    -168.7418262        0.3362936604     after     18 steps, step:  0.54436E-01
 mylbfgs> Energy and RMS force=    -168.7515488        0.4906328272     after     19 steps, step:  0.52654E-01
 mylbfgs> Energy and RMS force=    -168.7766624        0.1783524986     after     20 steps, step:  0.14845E-01
 mylbfgs> Energy and RMS force=    -168.7858160        0.1387450543     after     21 steps, step:  0.79853E-02
 mylbfgs> Energy and RMS force=    -168.7990418        0.1624937467     after     22 steps, step:  0.22178E-01
 mylbfgs> Energy and RMS force=    -168.8166644        0.2176908401     after     23 steps, step:  0.33402E-01
 mylbfgs> Energy and RMS force=    -168.8287857        0.3114350331     after     24 steps, step:  0.54166E-01
 mylbfgs> Energy and RMS force=    -168.8439421        0.1606236798     after     25 steps, step:  0.90441E-02
 mylbfgs> Energy and RMS force=    -168.8565158        0.1551225683     after     26 steps, step:  0.16705E-01
 mylbfgs> Energy and RMS force=    -168.8693434        0.1882132265     after     27 steps, step:  0.31454E-01
 mylbfgs> Energy and RMS force=    -168.8748430        0.3872975947     after     28 steps, step:  0.49840E-01
 mylbfgs> Energy and RMS force=    -168.8930404        0.1514161946     after     29 steps, step:  0.83898E-02
 mylbfgs> Energy and RMS force=    -168.9034749        0.1397428211     after     30 steps, step:  0.10466E-01
 mylbfgs> Energy and RMS force=    -168.9203685        0.1999293366     after     31 steps, step:  0.31754E-01
 mylbfgs> Energy and RMS force=    -168.9383503        0.2911888653     after     32 steps, step:  0.49565E-01
 mylbfgs> Energy and RMS force=    -168.9488631        0.2801676907     after     33 steps, step:  0.33853E-01
 mylbfgs> Energy and RMS force=    -168.9594678        0.1512102956     after     34 steps, step:  0.10917E-01
 mylbfgs> Energy and RMS force=    -168.9706389        0.9717149852E-01 after     35 steps, step:  0.16389E-01
 mylbfgs> Energy and RMS force=    -168.9781100        0.1522886764     after     36 steps, step:  0.28306E-01
 mylbfgs> Energy and RMS force=    -168.9818058        0.1620263014     after     37 steps, step:  0.24075E-01
 mylbfgs> Energy and RMS force=    -168.9855481        0.7133155491E-01 after     38 steps, step:  0.40211E-02
 mylbfgs> Energy and RMS force=    -168.9878309        0.5330616051E-01 after     39 steps, step:  0.55180E-02
 mylbfgs> Energy and RMS force=    -168.9897427        0.5489214833E-01 after     40 steps, step:  0.77168E-02
 energy increase:    -168.989742677018     to     -168.989044987641     decreasing step to  0.18301260E-02
 mylbfgs> Energy and RMS force=    -168.9902383        0.4893473673E-01 after     41 steps, step:  0.18301E-02
 mylbfgs> Energy and RMS force=    -168.9924782        0.4305680616E-01 after     42 steps, step:  0.14832E-01
 mylbfgs> Energy and RMS force=    -168.9938485        0.8096195299E-01 after     43 steps, step:  0.10293E-01
 mylbfgs> Energy and RMS force=    -168.9954410        0.4492362006E-01 after     44 steps, step:  0.10028E-01
 mylbfgs> Energy and RMS force=    -168.9961301        0.4039788762E-01 after     45 steps, step:  0.36783E-02
 mylbfgs> Energy and RMS force=    -168.9972815        0.4200322098E-01 after     46 steps, step:  0.88852E-02
 mylbfgs> Energy and RMS force=    -168.9976838        0.1016513161     after     47 steps, step:  0.11734E-01
 mylbfgs> Energy and RMS force=    -168.9987305        0.3928393176E-01 after     48 steps, step:  0.17636E-02
 mylbfgs> Energy and RMS force=    -168.9992694        0.3070277445E-01 after     49 steps, step:  0.25284E-02
 mylbfgs> Energy and RMS force=    -168.9998765        0.3963852270E-01 after     50 steps, step:  0.50184E-02
 mylbfgs> Energy and RMS force=    -169.0014139        0.6268907420E-01 after     51 steps, step:  0.13548E-01
 mylbfgs> Energy and RMS force=    -169.0033917        0.1295340260     after     52 steps, step:  0.34011E-01
 mylbfgs> Energy and RMS force=    -169.0066361        0.9151956899E-01 after     53 steps, step:  0.19366E-01
 mylbfgs> Energy and RMS force=    -169.0180529        0.2049972043     after     54 steps, step:  0.84113E-01
 mylbfgs> Energy and RMS force=    -169.0276259        0.3855462340     after     55 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.0412622        0.5310297961     after     56 steps, step:  0.80803E-01
 mylbfgs> Energy and RMS force=    -169.0841085        0.6277613208     after     57 steps, step:  0.36444E-01
 mylbfgs> Energy and RMS force=    -169.1330583        0.6109050268     after     58 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2268064        0.6113674169     after     59 steps, step:  0.77663E-01
 mylbfgs> Energy and RMS force=    -169.3355617        0.3517517163     after     60 steps, step:  0.51264E-01
 mylbfgs> Energy and RMS force=    -169.3911350        0.3039600605     after     61 steps, step:  0.37782E-01
 mylbfgs> Energy and RMS force=    -169.4232746        0.3043727344     after     62 steps, step:  0.35441E-01
 mylbfgs> Energy and RMS force=    -169.4559196        0.2319389447     after     63 steps, step:  0.29298E-01
 mylbfgs> Energy and RMS force=    -169.4877263        0.3065481417     after     64 steps, step:  0.54764E-01
 mylbfgs> Energy and RMS force=    -169.5020944        0.3368208303     after     65 steps, step:  0.33079E-01
 mylbfgs> Energy and RMS force=    -169.5176365        0.1885862777     after     66 steps, step:  0.11535E-01
 mylbfgs> Energy and RMS force=    -169.5373302        0.1588999460     after     67 steps, step:  0.17685E-01
 mylbfgs> Energy and RMS force=    -169.5605849        0.2202816296     after     68 steps, step:  0.33653E-01
 mylbfgs> Energy and RMS force=    -169.5928468        0.5058763112     after     69 steps, step:  0.80145E-01
 mylbfgs> Energy and RMS force=    -169.6426639        0.3404123384     after     70 steps, step:  0.66900E-01
 mylbfgs> Energy and RMS force=    -169.7166208        0.4308420380     after     71 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.7924361        0.6044940601     after     72 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8859589         1.094220995     after     73 steps, step:  0.81944E-01
 mylbfgs> Energy and RMS force=    -170.0306803        0.7345635696     after     74 steps, step:  0.41557E-01
 mylbfgs> Energy and RMS force=    -170.1461599        0.4751009598     after     75 steps, step:  0.54880E-01
 mylbfgs> Energy and RMS force=    -170.1925134        0.7327593904     after     76 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.2909753        0.5018197884     after     77 steps, step:  0.38457E-01
 mylbfgs> Energy and RMS force=    -170.3326890        0.2251927164     after     78 steps, step:  0.16084E-01
 mylbfgs> Energy and RMS force=    -170.3558497        0.1709076521     after     79 steps, step:  0.26141E-01
 mylbfgs> Energy and RMS force=    -170.3706260        0.1664781859     after     80 steps, step:  0.22783E-01
 mylbfgs> Energy and RMS force=    -170.3772783        0.1984098257     after     81 steps, step:  0.20606E-01
 mylbfgs> Energy and RMS force=    -170.3826735        0.7712812812E-01 after     82 steps, step:  0.54232E-02
 mylbfgs> Energy and RMS force=    -170.3848346        0.5811890409E-01 after     83 steps, step:  0.44225E-02
 mylbfgs> Energy and RMS force=    -170.3868457        0.5552625348E-01 after     84 steps, step:  0.67847E-02
 mylbfgs> Energy and RMS force=    -170.3877505        0.1070476533     after     85 steps, step:  0.99659E-02
 mylbfgs> Energy and RMS force=    -170.3890205        0.2922889977E-01 after     86 steps, step:  0.33478E-02
 mylbfgs> Energy and RMS force=    -170.3892166        0.1964440520E-01 after     87 steps, step:  0.11574E-02
 mylbfgs> Energy and RMS force=    -170.3894591        0.1774349549E-01 after     88 steps, step:  0.23864E-02
 mylbfgs> Energy and RMS force=    -170.3895416        0.3129632993E-01 after     89 steps, step:  0.30733E-02
 mylbfgs> Energy and RMS force=    -170.3896490        0.1047671095E-01 after     90 steps, step:  0.56521E-03
 mylbfgs> Energy and RMS force=    -170.3896811        0.6716180381E-02 after     91 steps, step:  0.68021E-03
 mylbfgs> Energy and RMS force=    -170.3897049        0.6097481215E-02 after     92 steps, step:  0.79247E-03
 mylbfgs> Energy and RMS force=    -170.3897398        0.7542855500E-02 after     93 steps, step:  0.11982E-02
 energy increase:    -170.389739836147     to     -170.389733330530     decreasing step to  0.14021437E-03
 mylbfgs> Energy and RMS force=    -170.3897450        0.5854986074E-02 after     94 steps, step:  0.14021E-03
 mylbfgs> Energy and RMS force=    -170.3897602        0.3424394535E-02 after     95 steps, step:  0.76493E-03
 mylbfgs> Energy and RMS force=    -170.3897662        0.2829985110E-02 after     96 steps, step:  0.37456E-03
 energy increase:    -170.389766164269     to     -170.389757372589     decreasing step to  0.73889714E-04
 mylbfgs> Energy and RMS force=    -170.3897675        0.2455022179E-02 after     97 steps, step:  0.73890E-04
 mylbfgs> Energy and RMS force=    -170.3897714        0.1132718743E-02 after     98 steps, step:  0.42337E-03
 mylbfgs> Energy and RMS force=    -170.3897722        0.1650306157E-02 after     99 steps, step:  0.14854E-03
 mylbfgs> Energy and RMS force=    -170.3897727        0.9733999274E-03 after    100 steps, step:  0.11893E-03
 mylbfgs> Energy and RMS force=    -170.3897729        0.5440755820E-03 after    101 steps, step:  0.21241E-04
 mylbfgs> Energy and RMS force=    -170.3897730        0.5207225680E-03 after    102 steps, step:  0.44977E-04
 mylbfgs> Energy and RMS force=    -170.3897732        0.4729211144E-03 after    103 steps, step:  0.57488E-04
 mylbfgs> Energy and RMS force=    -170.3897733        0.6341852266E-03 after    104 steps, step:  0.85386E-04
 mylbfgs> Energy and RMS force=    -170.3897733        0.4011315878E-03 after    105 steps, step:  0.73175E-04
 mylbfgs> Energy and RMS force=    -170.3897734        0.2679211077E-03 after    106 steps, step:  0.19149E-04
 mylbfgs> Energy and RMS force=    -170.3897734        0.2456425411E-03 after    107 steps, step:  0.47488E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.4884135964E-03 after    108 steps, step:  0.51893E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.1602701453E-03 after    109 steps, step:  0.16825E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.1218669555E-03 after    110 steps, step:  0.12785E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.1082744753E-03 after    111 steps, step:  0.14441E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.1621621721E-03 after    112 steps, step:  0.21166E-04
 mylbfgs> Energy and RMS force=    -170.3897735        0.9582318411E-04 after    113 steps, step:  0.94335E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.3498825970E-04 after    114 steps, step:  0.54426E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.2753807512E-04 after    115 steps, step:  0.16907E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.3543947740E-04 after    116 steps, step:  0.69639E-05
 energy increase:    -170.389773527278     to     -170.389773526853     decreasing step to  0.52796773E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.2725653756E-04 after    117 steps, step:  0.52797E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1444753196E-04 after    118 steps, step:  0.27770E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.1180533723E-04 after    119 steps, step:  0.13483E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.1007265320E-04 after    120 steps, step:  0.16233E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.9488555372E-05 after    121 steps, step:  0.12575E-05
 mylbfgs> Energy and RMS force=    -170.3897735        0.4222106747E-05 after    122 steps, step:  0.52268E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.3081299522E-05 after    123 steps, step:  0.50020E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.3436229987E-05 after    124 steps, step:  0.52633E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.5786918167E-05 after    125 steps, step:  0.55483E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1751173366E-05 after    126 steps, step:  0.18138E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1209153781E-05 after    127 steps, step:  0.11790E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1181719568E-05 after    128 steps, step:  0.22809E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1122560618E-05 after    129 steps, step:  0.19899E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.1694477266E-05 after    130 steps, step:  0.14111E-06
 mylbfgs> Energy and RMS force=    -170.3897735        0.6673172826E-06 after    131 steps, step:  0.53276E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0021959560
 mylbfgs> Final energy is   -170.38977352779560    
 Plus  side of path:                     132 steps. Energy=    -170.3897735       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.069149651205        -168.079558164958        -168.093940460147       -0.247908089419582E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.093940460161        -168.103586512595       -0.344368613903896E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.103586512603        -168.108955493618       -0.398058424131591E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.108955493623        -168.111779504736       -0.426298535310252E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.111779504738        -168.113263056158       -0.441134049533218E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.113263056159        -168.114061171763       -0.449115205585144E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.114061171764        -168.114504399715       -0.453547485102206E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.114504399715        -168.114758080510       -0.456084293050196E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.114758080510        -168.114906855544       -0.457572043393668E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.114906855544        -168.114995679243       -0.458460280381701E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.114995679243        -168.115049366362       -0.458997151569633E-01
path> energy at ts, C and D and diff=    -168.069149651205        -168.115049366362        -168.115082081360       -0.459324301551476E-01
 path> golden section - pushoff, energy, delta, step:     -168.115082081360       -0.459324301551476E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.1150921        0.1917730418     after      0 steps
 energy increase:    -168.115092118612     to     -166.963519783358     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.1236870        0.1781802906     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.1289134        0.9730537627E-01 after      2 steps, step:  0.45395E-02
 mylbfgs> Energy and RMS force=    -168.1331645        0.8304125837E-01 after      3 steps, step:  0.77761E-02
 mylbfgs> Energy and RMS force=    -168.1363860        0.1068070007     after      4 steps, step:  0.82073E-02
 mylbfgs> Energy and RMS force=    -168.1415163        0.1046019890     after      5 steps, step:  0.15342E-01
 mylbfgs> Energy and RMS force=    -168.1486578        0.1261586699     after      6 steps, step:  0.21397E-01
 mylbfgs> Energy and RMS force=    -168.1651678        0.1996595464     after      7 steps, step:  0.57407E-01
 mylbfgs> Energy and RMS force=    -168.1923311        0.3199674137     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2143918        0.4252661688     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2608201        0.5633895241     after     10 steps, step:  0.57676E-01
 mylbfgs> Energy and RMS force=    -168.3327010        0.3939486264     after     11 steps, step:  0.27236E-01
 mylbfgs> Energy and RMS force=    -168.3813187        0.4271856788     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.4089644        0.5029829457     after     13 steps, step:  0.81024E-01
 mylbfgs> Energy and RMS force=    -168.4890622        0.6545257095     after     14 steps, step:  0.56915E-01
 mylbfgs> Energy and RMS force=    -168.5488164        0.3196386578     after     15 steps, step:  0.40971E-01
 mylbfgs> Energy and RMS force=    -168.5871198        0.2391289665     after     16 steps, step:  0.25947E-01
 mylbfgs> Energy and RMS force=    -168.6237082        0.3052484326     after     17 steps, step:  0.41978E-01
 mylbfgs> Energy and RMS force=    -168.6634897        0.3882926045     after     18 steps, step:  0.50438E-01
 mylbfgs> Energy and RMS force=    -168.7021669        0.2377470603     after     19 steps, step:  0.35518E-01
 mylbfgs> Energy and RMS force=    -168.7318353        0.2396719798     after     20 steps, step:  0.33935E-01
 mylbfgs> Energy and RMS force=    -168.7608351        0.3828099250     after     21 steps, step:  0.49201E-01
 mylbfgs> Energy and RMS force=    -168.7970195        0.2859343946     after     22 steps, step:  0.40143E-01
 mylbfgs> Energy and RMS force=    -168.8666569        0.3763477611     after     23 steps, step:  0.94663E-01
 mylbfgs> Energy and RMS force=    -168.9270173        0.5454295884     after     24 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9775826        0.5956150097     after     25 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.0561446        0.5930764406     after     26 steps, step:  0.72107E-01
 mylbfgs> Energy and RMS force=    -169.0752768        0.9615610574     after     27 steps, step:  0.40641E-01
 mylbfgs> Energy and RMS force=    -169.1467136        0.3392999022     after     28 steps, step:  0.19962E-01
 mylbfgs> Energy and RMS force=    -169.1755520        0.2460184451     after     29 steps, step:  0.19726E-01
 mylbfgs> Energy and RMS force=    -169.2299977        0.3070422273     after     30 steps, step:  0.54601E-01
 mylbfgs> Energy and RMS force=    -169.2724524        0.2951597725     after     31 steps, step:  0.43913E-01
 energy increase:    -169.272452416570     to     -169.250572595503     decreasing step to  0.68363044E-02
 mylbfgs> Energy and RMS force=    -169.2799538        0.2400716566     after     32 steps, step:  0.68363E-02
 mylbfgs> Energy and RMS force=    -169.3053393        0.1550702915     after     33 steps, step:  0.36288E-01
 mylbfgs> Energy and RMS force=    -169.3167865        0.1385263596     after     34 steps, step:  0.16120E-01
 mylbfgs> Energy and RMS force=    -169.3208249        0.3736732919     after     35 steps, step:  0.34778E-01
 mylbfgs> Energy and RMS force=    -169.3343850        0.1034868461     after     36 steps, step:  0.72744E-02
 mylbfgs> Energy and RMS force=    -169.3363765        0.7810053874E-01 after     37 steps, step:  0.33732E-02
 mylbfgs> Energy and RMS force=    -169.3403452        0.7332834880E-01 after     38 steps, step:  0.95429E-02
 mylbfgs> Energy and RMS force=    -169.3419335        0.1731957320     after     39 steps, step:  0.14678E-01
 mylbfgs> Energy and RMS force=    -169.3447238        0.6433271994E-01 after     40 steps, step:  0.37856E-02
 mylbfgs> Energy and RMS force=    -169.3461113        0.4413062655E-01 after     41 steps, step:  0.60067E-02
 mylbfgs> Energy and RMS force=    -169.3472276        0.5089254377E-01 after     42 steps, step:  0.75365E-02
 mylbfgs> Energy and RMS force=    -169.3484866        0.9334598260E-01 after     43 steps, step:  0.10569E-01
 mylbfgs> Energy and RMS force=    -169.3494899        0.5361563425E-01 after     44 steps, step:  0.74692E-02
 mylbfgs> Energy and RMS force=    -169.3499510        0.3226217079E-01 after     45 steps, step:  0.25708E-02
 mylbfgs> Energy and RMS force=    -169.3504853        0.2378803547E-01 after     46 steps, step:  0.38142E-02
 mylbfgs> Energy and RMS force=    -169.3508079        0.4415800168E-01 after     47 steps, step:  0.45691E-02
 mylbfgs> Energy and RMS force=    -169.3511049        0.2135269688E-01 after     48 steps, step:  0.36113E-02
 mylbfgs> Energy and RMS force=    -169.3512488        0.1818327554E-01 after     49 steps, step:  0.19617E-02
 mylbfgs> Energy and RMS force=    -169.3514633        0.2069863539E-01 after     50 steps, step:  0.48383E-02
 mylbfgs> Energy and RMS force=    -169.3515558        0.3573083846E-01 after     51 steps, step:  0.44173E-02
 mylbfgs> Energy and RMS force=    -169.3516922        0.1327611138E-01 after     52 steps, step:  0.11037E-02
 mylbfgs> Energy and RMS force=    -169.3517578        0.1085315710E-01 after     53 steps, step:  0.90040E-03
 mylbfgs> Energy and RMS force=    -169.3518247        0.1460378707E-01 after     54 steps, step:  0.13525E-02
 mylbfgs> Energy and RMS force=    -169.3519280        0.2697484469E-01 after     55 steps, step:  0.29310E-02
 mylbfgs> Energy and RMS force=    -169.3520479        0.1759658577E-01 after     56 steps, step:  0.30690E-02
 mylbfgs> Energy and RMS force=    -169.3521488        0.1413431761E-01 after     57 steps, step:  0.19773E-02
 mylbfgs> Energy and RMS force=    -169.3523060        0.1946239168E-01 after     58 steps, step:  0.48722E-02
 mylbfgs> Energy and RMS force=    -169.3523964        0.3419863956E-01 after     59 steps, step:  0.49064E-02
 mylbfgs> Energy and RMS force=    -169.3525178        0.1878476550E-01 after     60 steps, step:  0.68404E-03
 mylbfgs> Energy and RMS force=    -169.3526555        0.1381566643E-01 after     61 steps, step:  0.25380E-02
 mylbfgs> Energy and RMS force=    -169.3527463        0.1539170204E-01 after     62 steps, step:  0.26612E-02
 mylbfgs> Energy and RMS force=    -169.3528367        0.4738209180E-01 after     63 steps, step:  0.10424E-01
 mylbfgs> Energy and RMS force=    -169.3530526        0.1403505330E-01 after     64 steps, step:  0.26774E-02
 mylbfgs> Energy and RMS force=    -169.3531151        0.1296562471E-01 after     65 steps, step:  0.66364E-03
 mylbfgs> Energy and RMS force=    -169.3532702        0.1690166308E-01 after     66 steps, step:  0.46917E-02
 mylbfgs> Energy and RMS force=    -169.3533396        0.4669179935E-01 after     67 steps, step:  0.11540E-01
 mylbfgs> Energy and RMS force=    -169.3535677        0.1826782302E-01 after     68 steps, step:  0.25683E-02
 mylbfgs> Energy and RMS force=    -169.3537147        0.1674294322E-01 after     69 steps, step:  0.57895E-02
 mylbfgs> Energy and RMS force=    -169.3539022        0.2235677409E-01 after     70 steps, step:  0.10981E-01
 mylbfgs> Energy and RMS force=    -169.3542929        0.3281830556E-01 after     71 steps, step:  0.22552E-01
 mylbfgs> Energy and RMS force=    -169.3544563        0.6859580743E-01 after     72 steps, step:  0.57630E-01
 mylbfgs> Energy and RMS force=    -169.3553016        0.3237740741E-01 after     73 steps, step:  0.14132E-01
 mylbfgs> Energy and RMS force=    -169.3559422        0.3522586200E-01 after     74 steps, step:  0.84543E-02
 mylbfgs> Energy and RMS force=    -169.3565981        0.1240025266     after     75 steps, step:  0.75820E-01
 mylbfgs> Energy and RMS force=    -169.3567514        0.1010002661     after     76 steps, step:  0.26999E-01
 mylbfgs> Energy and RMS force=    -169.3587583        0.3474712537E-01 after     77 steps, step:  0.10766E-01
 mylbfgs> Energy and RMS force=    -169.3591938        0.2837010315E-01 after     78 steps, step:  0.86074E-02
 mylbfgs> Energy and RMS force=    -169.3598357        0.3433964355E-01 after     79 steps, step:  0.19408E-01
 mylbfgs> Energy and RMS force=    -169.3603355        0.7415769040E-01 after     80 steps, step:  0.19503E-01
 mylbfgs> Energy and RMS force=    -169.3610424        0.2947628946E-01 after     81 steps, step:  0.10173E-01
 mylbfgs> Energy and RMS force=    -169.3614113        0.2576514831E-01 after     82 steps, step:  0.34701E-02
 mylbfgs> Energy and RMS force=    -169.3618048        0.3299554760E-01 after     83 steps, step:  0.82719E-02
 mylbfgs> Energy and RMS force=    -169.3622334        0.5365372964E-01 after     84 steps, step:  0.14217E-01
 mylbfgs> Energy and RMS force=    -169.3626739        0.2298980994E-01 after     85 steps, step:  0.46485E-02
 mylbfgs> Energy and RMS force=    -169.3629856        0.2550554966E-01 after     86 steps, step:  0.52522E-02
 mylbfgs> Energy and RMS force=    -169.3632572        0.2609134841E-01 after     87 steps, step:  0.48383E-02
 energy increase:    -169.363257185990     to     -169.363189952914     decreasing step to  0.11343235E-02
 mylbfgs> Energy and RMS force=    -169.3633319        0.2417330567E-01 after     88 steps, step:  0.11343E-02
 mylbfgs> Energy and RMS force=    -169.3636845        0.1807930391E-01 after     89 steps, step:  0.88837E-02
 mylbfgs> Energy and RMS force=    -169.3638751        0.1765989176E-01 after     90 steps, step:  0.52256E-02
 mylbfgs> Energy and RMS force=    -169.3638944        0.4145338884E-01 after     91 steps, step:  0.61293E-02
 mylbfgs> Energy and RMS force=    -169.3640391        0.1101519927E-01 after     92 steps, step:  0.14138E-02
 mylbfgs> Energy and RMS force=    -169.3640644        0.9120896435E-02 after     93 steps, step:  0.55616E-03
 mylbfgs> Energy and RMS force=    -169.3641292        0.1221190025E-01 after     94 steps, step:  0.13557E-02
 mylbfgs> Energy and RMS force=    -169.3641533        0.2298035218E-01 after     95 steps, step:  0.16943E-02
 mylbfgs> Energy and RMS force=    -169.3641959        0.9007678921E-02 after     96 steps, step:  0.58743E-03
 mylbfgs> Energy and RMS force=    -169.3642261        0.6949376798E-02 after     97 steps, step:  0.13352E-02
 mylbfgs> Energy and RMS force=    -169.3642559        0.1004599016E-01 after     98 steps, step:  0.19472E-02
 mylbfgs> Energy and RMS force=    -169.3642912        0.1095447800E-01 after     99 steps, step:  0.26768E-02
 energy increase:    -169.364291226650     to     -169.364246151732     decreasing step to  0.48384539E-03
 mylbfgs> Energy and RMS force=    -169.3642991        0.1021807441E-01 after    100 steps, step:  0.48385E-03
 mylbfgs> Energy and RMS force=    -169.3643288        0.6063325507E-02 after    101 steps, step:  0.27593E-02
 mylbfgs> Energy and RMS force=    -169.3643452        0.7156145356E-02 after    102 steps, step:  0.13915E-02
 mylbfgs> Energy and RMS force=    -169.3643730        0.1318597540E-01 after    103 steps, step:  0.26151E-02
 mylbfgs> Energy and RMS force=    -169.3643967        0.7489452319E-02 after    104 steps, step:  0.82284E-03
 mylbfgs> Energy and RMS force=    -169.3644245        0.8288545431E-02 after    105 steps, step:  0.11837E-02
 mylbfgs> Energy and RMS force=    -169.3644533        0.8918755659E-02 after    106 steps, step:  0.15884E-02
 energy increase:    -169.364453321785     to     -169.364445318338     decreasing step to  0.34069564E-03
 mylbfgs> Energy and RMS force=    -169.3644609        0.8339559005E-02 after    107 steps, step:  0.34070E-03
 mylbfgs> Energy and RMS force=    -169.3644994        0.5848154606E-02 after    108 steps, step:  0.27714E-02
 mylbfgs> Energy and RMS force=    -169.3645108        0.1280818170E-01 after    109 steps, step:  0.16723E-02
 mylbfgs> Energy and RMS force=    -169.3645305        0.5726613507E-02 after    110 steps, step:  0.44488E-03
 mylbfgs> Energy and RMS force=    -169.3645409        0.4788621486E-02 after    111 steps, step:  0.46714E-03
 mylbfgs> Energy and RMS force=    -169.3645521        0.5903291709E-02 after    112 steps, step:  0.73412E-03
 mylbfgs> Energy and RMS force=    -169.3645632        0.1283192630E-01 after    113 steps, step:  0.20415E-02
 mylbfgs> Energy and RMS force=    -169.3645815        0.5281588016E-02 after    114 steps, step:  0.41185E-03
 mylbfgs> Energy and RMS force=    -169.3645972        0.5854790438E-02 after    115 steps, step:  0.91999E-03
 mylbfgs> Energy and RMS force=    -169.3646142        0.7368672144E-02 after    116 steps, step:  0.14879E-02
 mylbfgs> Energy and RMS force=    -169.3646435        0.1450436950E-01 after    117 steps, step:  0.39349E-02
 mylbfgs> Energy and RMS force=    -169.3646936        0.1110237793E-01 after    118 steps, step:  0.45249E-02
 mylbfgs> Energy and RMS force=    -169.3647738        0.1147367095E-01 after    119 steps, step:  0.76963E-02
 mylbfgs> Energy and RMS force=    -169.3648890        0.2366827531E-01 after    120 steps, step:  0.16430E-01
 mylbfgs> Energy and RMS force=    -169.3650366        0.3073973969E-01 after    121 steps, step:  0.22096E-01
 mylbfgs> Energy and RMS force=    -169.3652403        0.3081922229E-01 after    122 steps, step:  0.15055E-01
 mylbfgs> Energy and RMS force=    -169.3653355        0.1196521143     after    123 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3664652        0.6758116793E-01 after    124 steps, step:  0.52042E-01
 mylbfgs> Energy and RMS force=    -169.3681872        0.6886742077E-01 after    125 steps, step:  0.32599E-01
Search direction has positive projection onto gradient     0.8146010859E-01 reversing step
 mylbfgs> Energy and RMS force=    -169.3712826        0.2334221169     after    126 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3785057        0.2580806095     after    127 steps, step:  0.27351E-01
 mylbfgs> Energy and RMS force=    -169.3828130        0.3913638047     after    128 steps, step:  0.10000    
 energy increase:    -169.382813002408     to     -169.375411454761     decreasing step to  0.87727082E-02
 mylbfgs> Energy and RMS force=    -169.3907595        0.3843513259     after    129 steps, step:  0.87727E-02
 mylbfgs> Energy and RMS force=    -169.4376504        0.4233410263     after    130 steps, step:  0.54365E-01
 mylbfgs> Energy and RMS force=    -169.4692222        0.2919957030     after    131 steps, step:  0.57757E-01
 energy increase:    -169.469222151770     to     -169.456317525085     decreasing step to  0.74267867E-02
 mylbfgs> Energy and RMS force=    -169.4756290        0.2860721048     after    132 steps, step:  0.74268E-02
 mylbfgs> Energy and RMS force=    -169.5262344        0.4120823033     after    133 steps, step:  0.56043E-01
 mylbfgs> Energy and RMS force=    -169.5714472        0.3850772373     after    134 steps, step:  0.43421E-01
 mylbfgs> Energy and RMS force=    -169.6089485        0.2593243608     after    135 steps, step:  0.29890E-01
 mylbfgs> Energy and RMS force=    -169.6453480        0.2549191196     after    136 steps, step:  0.32697E-01
 mylbfgs> Energy and RMS force=    -169.6667932        0.5227050346     after    137 steps, step:  0.47525E-01
 mylbfgs> Energy and RMS force=    -169.7004724        0.2326447674     after    138 steps, step:  0.13715E-01
 mylbfgs> Energy and RMS force=    -169.7241271        0.2060438052     after    139 steps, step:  0.19426E-01
 mylbfgs> Energy and RMS force=    -169.7452051        0.1970991597     after    140 steps, step:  0.26463E-01
 mylbfgs> Energy and RMS force=    -169.7628084        0.4214739326     after    141 steps, step:  0.53468E-01
 mylbfgs> Energy and RMS force=    -169.7842576        0.2028961721     after    142 steps, step:  0.23975E-01
 mylbfgs> Energy and RMS force=    -169.7935180        0.1379373025     after    143 steps, step:  0.83968E-02
 mylbfgs> Energy and RMS force=    -169.8056227        0.1348624875     after    144 steps, step:  0.21788E-01
 mylbfgs> Energy and RMS force=    -169.8074056        0.3499566110     after    145 steps, step:  0.37203E-01
 mylbfgs> Energy and RMS force=    -169.8182918        0.1032155888     after    146 steps, step:  0.56324E-02
 mylbfgs> Energy and RMS force=    -169.8210375        0.8113029616E-01 after    147 steps, step:  0.59102E-02
 mylbfgs> Energy and RMS force=    -169.8250053        0.8737465958E-01 after    148 steps, step:  0.14186E-01
 mylbfgs> Energy and RMS force=    -169.8283677        0.1998826075     after    149 steps, step:  0.20746E-01
 mylbfgs> Energy and RMS force=    -169.8324160        0.6426873002E-01 after    150 steps, step:  0.11677E-01
 mylbfgs> Energy and RMS force=    -169.8338413        0.5672609361E-01 after    151 steps, step:  0.38512E-02
 mylbfgs> Energy and RMS force=    -169.8359961        0.6546388013E-01 after    152 steps, step:  0.88345E-02
 mylbfgs> Energy and RMS force=    -169.8361280        0.1815950177     after    153 steps, step:  0.13653E-01
 mylbfgs> Energy and RMS force=    -169.8386286        0.5397934769E-01 after    154 steps, step:  0.24492E-02
 mylbfgs> Energy and RMS force=    -169.8391606        0.3416877299E-01 after    155 steps, step:  0.17490E-02
 mylbfgs> Energy and RMS force=    -169.8397539        0.3974737349E-01 after    156 steps, step:  0.38918E-02
 mylbfgs> Energy and RMS force=    -169.8405368        0.4118003479E-01 after    157 steps, step:  0.52617E-02
 mylbfgs> Energy and RMS force=    -169.8410261        0.8801960453E-01 after    158 steps, step:  0.99992E-02
 mylbfgs> Energy and RMS force=    -169.8418466        0.3431089519E-01 after    159 steps, step:  0.35588E-02
 mylbfgs> Energy and RMS force=    -169.8421951        0.2713866708E-01 after    160 steps, step:  0.16705E-02
 mylbfgs> Energy and RMS force=    -169.8427350        0.3323500918E-01 after    161 steps, step:  0.61255E-02
 mylbfgs> Energy and RMS force=    -169.8427422        0.7974210658E-01 after    162 steps, step:  0.80399E-02
 mylbfgs> Energy and RMS force=    -169.8432537        0.2491929732E-01 after    163 steps, step:  0.15339E-02
 mylbfgs> Energy and RMS force=    -169.8434110        0.1602153043E-01 after    164 steps, step:  0.14557E-02
 mylbfgs> Energy and RMS force=    -169.8436078        0.2036172602E-01 after    165 steps, step:  0.36505E-02
 mylbfgs> Energy and RMS force=    -169.8438490        0.2758168450E-01 after    166 steps, step:  0.44167E-02
 mylbfgs> Energy and RMS force=    -169.8439870        0.3759632435E-01 after    167 steps, step:  0.76499E-02
 mylbfgs> Energy and RMS force=    -169.8441574        0.1283875402E-01 after    168 steps, step:  0.13279E-02
 mylbfgs> Energy and RMS force=    -169.8442097        0.1177772871E-01 after    169 steps, step:  0.74106E-03
 mylbfgs> Energy and RMS force=    -169.8442928        0.1238099944E-01 after    170 steps, step:  0.15879E-02
 energy increase:    -169.844292827516     to     -169.844268158254     decreasing step to  0.33023443E-03
 mylbfgs> Energy and RMS force=    -169.8443100        0.1076289544E-01 after    171 steps, step:  0.33023E-03
 mylbfgs> Energy and RMS force=    -169.8443877        0.9350620607E-02 after    172 steps, step:  0.28029E-02
 mylbfgs> Energy and RMS force=    -169.8444295        0.1481437165E-01 after    173 steps, step:  0.22200E-02
 mylbfgs> Energy and RMS force=    -169.8444763        0.9558962234E-02 after    174 steps, step:  0.22585E-02
 mylbfgs> Energy and RMS force=    -169.8444981        0.6804464182E-02 after    175 steps, step:  0.40524E-03
 mylbfgs> Energy and RMS force=    -169.8445334        0.6414029067E-02 after    176 steps, step:  0.11793E-02
 mylbfgs> Energy and RMS force=    -169.8445489        0.1493412539E-01 after    177 steps, step:  0.19829E-02
 mylbfgs> Energy and RMS force=    -169.8445728        0.6723698039E-02 after    178 steps, step:  0.60642E-03
 mylbfgs> Energy and RMS force=    -169.8445868        0.4678173407E-02 after    179 steps, step:  0.86538E-03
 mylbfgs> Energy and RMS force=    -169.8445972        0.5020608647E-02 after    180 steps, step:  0.98154E-03
 mylbfgs> Energy and RMS force=    -169.8446054        0.1439485440E-01 after    181 steps, step:  0.19406E-02
 mylbfgs> Energy and RMS force=    -169.8446237        0.4716649245E-02 after    182 steps, step:  0.54358E-03
 mylbfgs> Energy and RMS force=    -169.8446303        0.2862986217E-02 after    183 steps, step:  0.34253E-03
 mylbfgs> Energy and RMS force=    -169.8446356        0.3334588156E-02 after    184 steps, step:  0.46508E-03
 mylbfgs> Energy and RMS force=    -169.8446416        0.5572065593E-02 after    185 steps, step:  0.64702E-03
 mylbfgs> Energy and RMS force=    -169.8446457        0.4149968375E-02 after    186 steps, step:  0.55002E-03
 mylbfgs> Energy and RMS force=    -169.8446481        0.2248971295E-02 after    187 steps, step:  0.99570E-04
 mylbfgs> Energy and RMS force=    -169.8446507        0.2353603434E-02 after    188 steps, step:  0.20605E-03
 mylbfgs> Energy and RMS force=    -169.8446532        0.2172155816E-02 after    189 steps, step:  0.31148E-03
 mylbfgs> Energy and RMS force=    -169.8446560        0.3401133593E-02 after    190 steps, step:  0.68058E-03
 energy increase:    -169.844655951737     to     -169.844655761941     decreasing step to  0.34608250E-04
 mylbfgs> Energy and RMS force=    -169.8446563        0.2971950923E-02 after    191 steps, step:  0.34608E-04
 mylbfgs> Energy and RMS force=    -169.8446575        0.7952651470E-03 after    192 steps, step:  0.14826E-03
 mylbfgs> Energy and RMS force=    -169.8446576        0.7866824932E-03 after    193 steps, step:  0.32971E-04
 mylbfgs> Energy and RMS force=    -169.8446580        0.1369297205E-02 after    194 steps, step:  0.15738E-03
 mylbfgs> Energy and RMS force=    -169.8446582        0.5827688195E-03 after    195 steps, step:  0.81180E-04
 mylbfgs> Energy and RMS force=    -169.8446583        0.4660474902E-03 after    196 steps, step:  0.24204E-04
 mylbfgs> Energy and RMS force=    -169.8446584        0.8507450440E-03 after    197 steps, step:  0.98183E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.4310770385E-03 after    198 steps, step:  0.34174E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.3092372261E-03 after    199 steps, step:  0.11946E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.3017658094E-03 after    200 steps, step:  0.60913E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.6277510642E-03 after    201 steps, step:  0.60475E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2558367731E-03 after    202 steps, step:  0.76687E-05
 mylbfgs> Energy and RMS force=    -169.8446587        0.1632422195E-03 after    203 steps, step:  0.17659E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.1694181620E-03 after    204 steps, step:  0.25850E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.1806878221E-03 after    205 steps, step:  0.31206E-04
 energy increase:    -169.844658714901     to     -169.844658657220     decreasing step to  0.77772051E-05
 mylbfgs> Energy and RMS force=    -169.8446587        0.1608196082E-03 after    206 steps, step:  0.77772E-05
 mylbfgs> Energy and RMS force=    -169.8446587        0.1459680957E-03 after    207 steps, step:  0.41191E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1784621356E-03 after    208 steps, step:  0.38779E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2446693785E-03 after    209 steps, step:  0.15334E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1023735164E-03 after    210 steps, step:  0.67366E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.6797534806E-04 after    211 steps, step:  0.45519E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.9910007605E-04 after    212 steps, step:  0.11983E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1256248593E-03 after    213 steps, step:  0.17303E-04
 energy increase:    -169.844658775645     to     -169.844658774326     decreasing step to  0.46566399E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1122776074E-03 after    214 steps, step:  0.46566E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7103603220E-04 after    215 steps, step:  0.34441E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.1710096693E-03 after    216 steps, step:  0.19145E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.6488631302E-04 after    217 steps, step:  0.79237E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.5280577816E-04 after    218 steps, step:  0.62251E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.5236647619E-04 after    219 steps, step:  0.78259E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1117974469E-03 after    220 steps, step:  0.22993E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.6969181870E-04 after    221 steps, step:  0.16192E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2621206808E-04 after    222 steps, step:  0.58833E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2394692004E-04 after    223 steps, step:  0.19643E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.5203997232E-04 after    224 steps, step:  0.74013E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2962163711E-04 after    225 steps, step:  0.67231E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3252813472E-04 after    226 steps, step:  0.99373E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.8006566678E-04 after    227 steps, step:  0.16490E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2714088294E-04 after    228 steps, step:  0.40557E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2127998974E-04 after    229 steps, step:  0.18378E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2372552446E-04 after    230 steps, step:  0.43338E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.8599613743E-04 after    231 steps, step:  0.10526E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2770964991E-04 after    232 steps, step:  0.22420E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1479125599E-04 after    233 steps, step:  0.27812E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1776103674E-04 after    234 steps, step:  0.65386E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1573980716E-04 after    235 steps, step:  0.38773E-05
 energy increase:    -169.844658803148     to     -169.844658802856     decreasing step to  0.65520528E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1226450515E-04 after    236 steps, step:  0.65521E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.7801782207E-05 after    237 steps, step:  0.26021E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1122270436E-04 after    238 steps, step:  0.10890E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7560054988E-05 after    239 steps, step:  0.24521E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.6968905129E-05 after    240 steps, step:  0.15422E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1888919437E-04 after    241 steps, step:  0.28231E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.4486737209E-05 after    242 steps, step:  0.80173E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3689566069E-05 after    243 steps, step:  0.36489E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.5680261221E-05 after    244 steps, step:  0.82771E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.9929597268E-05 after    245 steps, step:  0.10371E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3179334423E-05 after    246 steps, step:  0.22341E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2451315963E-05 after    247 steps, step:  0.27758E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2819330808E-05 after    248 steps, step:  0.56981E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3611027748E-05 after    249 steps, step:  0.55340E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3791177087E-05 after    250 steps, step:  0.52412E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1547108073E-05 after    251 steps, step:  0.23591E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1261380687E-05 after    252 steps, step:  0.19100E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1626986416E-05 after    253 steps, step:  0.25994E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.5710274915E-05 after    254 steps, step:  0.46435E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1266445501E-05 after    255 steps, step:  0.90668E-07
 mylbfgs> Energy and RMS force=    -169.8446588        0.7438181515E-06 after    256 steps, step:  0.94277E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014437830
 mylbfgs> Final energy is   -169.84465880349299    
 Minus side of path:                     257 steps. Energy=    -169.8446588       time=       0.02
 path> number of entries in EofS file=   390
 Frames will be dumped to points.path.xyz with probability     0.1527/    0.0781 steps on the plus/minus sides
 Transition state will be frame number     24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3897735  2.3206         -168.0691497  1.7755         -169.8446588   6.732   2.238   2.442  15.564
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803492990 RMS=        0.000000743818152
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
        *NEW* (Placed in 16)                                    Known (#6)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795597 RMS=        0.000000667317283
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.776982013     for      1 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795597 RMS=        0.000000667317283
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.595166151     for      2 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317286
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.263716846     for      3 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317291
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.720472480     for      4 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317285
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.142841410     for      5 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317289
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.238150147     for      6 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795597 RMS=        0.000000667317293
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.870451848     for      7 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317286
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.483831118     for      8 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317288
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.613236551     for      9 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795569 RMS=        0.000000667317292
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.360183289     for     10 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795597 RMS=        0.000000667317288
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.368251957     for     11 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795597 RMS=        0.000000667317292
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.344143291     for     12 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795626 RMS=        0.000000667317296
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.916995602     for     13 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795626 RMS=        0.000000667317294
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.439789958     for     14 and     16
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.389773527795626 RMS=        0.000000667317292
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.039189682     for     15 and     16
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 14 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.537539E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.994479439038        -169.008092580950        -169.022883470042       -0.284040310037028E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.022883470053        -169.028252876459       -0.337734374202228E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028252876461        -169.027719308949       -0.337734374225249E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.026902960066        -169.028252876459       -0.337734374209617E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028252876460        -169.028499600366       -0.340201613276463E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028499600366        -169.028387145596       -0.340201613274189E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028464828777        -169.028499600366       -0.340201613275326E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028499600366        -169.028482003939       -0.340201613272768E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028495373063        -169.028499600366       -0.340201613273337E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028499600366        -169.028496485481       -0.340201613273621E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028499328099        -169.028499600366       -0.340201613274758E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.028499600366        -169.028498931603       -0.340201613274189E-01
 path> golden section + pushoff, energy, delta, step:     -169.028499600366       -0.340201613274189E-01    0.159601461515975    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0284997        0.1819352850     after      0 steps
 energy increase:    -169.028499677411     to     -168.001209017578     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0355837        0.1996897810     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0408006        0.9539213484E-01 after      2 steps, step:  0.40469E-02
 mylbfgs> Energy and RMS force=    -169.0442259        0.8342179754E-01 after      3 steps, step:  0.58185E-02
 mylbfgs> Energy and RMS force=    -169.0477349        0.9446812270E-01 after      4 steps, step:  0.77996E-02
 mylbfgs> Energy and RMS force=    -169.0541349        0.1521670019     after      5 steps, step:  0.19079E-01
 mylbfgs> Energy and RMS force=    -169.0634451        0.1732218987     after      6 steps, step:  0.33164E-01
 mylbfgs> Energy and RMS force=    -169.0777740        0.1837934166     after      7 steps, step:  0.38258E-01
 mylbfgs> Energy and RMS force=    -169.1113139        0.3211823083     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.1336811        0.4743590845     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.1759842        0.5935200624     after     10 steps, step:  0.27371E-01
 mylbfgs> Energy and RMS force=    -169.2399651        0.4452953024     after     11 steps, step:  0.40333E-01
 mylbfgs> Energy and RMS force=    -169.2799239        0.4193444095     after     12 steps, step:  0.63955E-01
 mylbfgs> Energy and RMS force=    -169.3065046        0.3395117611     after     13 steps, step:  0.44325E-01
 mylbfgs> Energy and RMS force=    -169.3416122        0.3854974642     after     14 steps, step:  0.61101E-01
 mylbfgs> Energy and RMS force=    -169.3653464        0.1942025264     after     15 steps, step:  0.22696E-01
 mylbfgs> Energy and RMS force=    -169.3783854        0.1741638358     after     16 steps, step:  0.12128E-01
 mylbfgs> Energy and RMS force=    -169.3977368        0.1902963159     after     17 steps, step:  0.38102E-01
 mylbfgs> Energy and RMS force=    -169.4031824        0.5171609323     after     18 steps, step:  0.68602E-01
 mylbfgs> Energy and RMS force=    -169.4285216        0.1734438458     after     19 steps, step:  0.75595E-02
 mylbfgs> Energy and RMS force=    -169.4380367        0.1401429058     after     20 steps, step:  0.14673E-01
 mylbfgs> Energy and RMS force=    -169.4519821        0.1931892920     after     21 steps, step:  0.35437E-01
 mylbfgs> Energy and RMS force=    -169.4769645        0.2640781687     after     22 steps, step:  0.68783E-01
 mylbfgs> Energy and RMS force=    -169.4860080        0.4279564621     after     23 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.5178961        0.1685126410     after     24 steps, step:  0.24127E-01
 mylbfgs> Energy and RMS force=    -169.5323782        0.1413145329     after     25 steps, step:  0.15600E-01
 mylbfgs> Energy and RMS force=    -169.5456239        0.2726511447     after     26 steps, step:  0.44525E-01
 mylbfgs> Energy and RMS force=    -169.5558739        0.1967479905     after     27 steps, step:  0.20582E-01
 mylbfgs> Energy and RMS force=    -169.5624156        0.1169436768     after     28 steps, step:  0.54749E-02
 mylbfgs> Energy and RMS force=    -169.5703616        0.9749949035E-01 after     29 steps, step:  0.15325E-01
 mylbfgs> Energy and RMS force=    -169.5750594        0.1407928411     after     30 steps, step:  0.19034E-01
 mylbfgs> Energy and RMS force=    -169.5794925        0.8321932661E-01 after     31 steps, step:  0.15278E-01
 mylbfgs> Energy and RMS force=    -169.5829293        0.7506802273E-01 after     32 steps, step:  0.12403E-01
 mylbfgs> Energy and RMS force=    -169.5855699        0.1208623548     after     33 steps, step:  0.19065E-01
 mylbfgs> Energy and RMS force=    -169.5878803        0.5046856667E-01 after     34 steps, step:  0.56251E-02
 mylbfgs> Energy and RMS force=    -169.5887926        0.4468550371E-01 after     35 steps, step:  0.27262E-02
 mylbfgs> Energy and RMS force=    -169.5900207        0.5185957192E-01 after     36 steps, step:  0.72552E-02
 energy increase:    -169.590020660467     to     -169.589726327777     decreasing step to  0.82866492E-03
 mylbfgs> Energy and RMS force=    -169.5902122        0.4095416699E-01 after     37 steps, step:  0.82866E-03
 mylbfgs> Energy and RMS force=    -169.5907467        0.2047199650E-01 after     38 steps, step:  0.43103E-02
 mylbfgs> Energy and RMS force=    -169.5909035        0.1718986132E-01 after     39 steps, step:  0.17906E-02
 mylbfgs> Energy and RMS force=    -169.5909667        0.4450466354E-01 after     40 steps, step:  0.33078E-02
 mylbfgs> Energy and RMS force=    -169.5911411        0.1255524382E-01 after     41 steps, step:  0.79472E-03
 mylbfgs> Energy and RMS force=    -169.5911792        0.9635765250E-02 after     42 steps, step:  0.46843E-03
 mylbfgs> Energy and RMS force=    -169.5912462        0.1073768141E-01 after     43 steps, step:  0.14108E-02
 mylbfgs> Energy and RMS force=    -169.5912878        0.2189671238E-01 after     44 steps, step:  0.19133E-02
 mylbfgs> Energy and RMS force=    -169.5913450        0.8630981058E-02 after     45 steps, step:  0.90243E-03
 mylbfgs> Energy and RMS force=    -169.5913741        0.6633541259E-02 after     46 steps, step:  0.85621E-03
 mylbfgs> Energy and RMS force=    -169.5913976        0.7714000278E-02 after     47 steps, step:  0.94714E-03
 mylbfgs> Energy and RMS force=    -169.5914242        0.1516627589E-01 after     48 steps, step:  0.17925E-02
 mylbfgs> Energy and RMS force=    -169.5914528        0.7705109703E-02 after     49 steps, step:  0.11369E-02
 mylbfgs> Energy and RMS force=    -169.5914670        0.5356957229E-02 after     50 steps, step:  0.42494E-03
 mylbfgs> Energy and RMS force=    -169.5914851        0.5984454399E-02 after     51 steps, step:  0.96008E-03
 mylbfgs> Energy and RMS force=    -169.5915063        0.6924885566E-02 after     52 steps, step:  0.13254E-02
 mylbfgs> Energy and RMS force=    -169.5915136        0.1190888834E-01 after     53 steps, step:  0.23951E-02
 mylbfgs> Energy and RMS force=    -169.5915295        0.3596548985E-02 after     54 steps, step:  0.37091E-03
 mylbfgs> Energy and RMS force=    -169.5915333        0.3105145252E-02 after     55 steps, step:  0.15901E-03
 mylbfgs> Energy and RMS force=    -169.5915415        0.3652323852E-02 after     56 steps, step:  0.73091E-03
 energy increase:    -169.591541480572     to     -169.591540583044     decreasing step to  0.11402924E-03
 mylbfgs> Energy and RMS force=    -169.5915429        0.3126227289E-02 after     57 steps, step:  0.11403E-03
 mylbfgs> Energy and RMS force=    -169.5915489        0.2611053967E-02 after     58 steps, step:  0.97712E-03
 mylbfgs> Energy and RMS force=    -169.5915517        0.4130497398E-02 after     59 steps, step:  0.67916E-03
 mylbfgs> Energy and RMS force=    -169.5915551        0.1965778604E-02 after     60 steps, step:  0.50748E-03
 mylbfgs> Energy and RMS force=    -169.5915569        0.1697399324E-02 after     61 steps, step:  0.20268E-03
 mylbfgs> Energy and RMS force=    -169.5915584        0.2865927779E-02 after     62 steps, step:  0.35573E-03
 mylbfgs> Energy and RMS force=    -169.5915597        0.1641447810E-02 after     63 steps, step:  0.18903E-03
 mylbfgs> Energy and RMS force=    -169.5915602        0.1089307219E-02 after     64 steps, step:  0.51437E-04
 mylbfgs> Energy and RMS force=    -169.5915610        0.8347504803E-03 after     65 steps, step:  0.16636E-03
 mylbfgs> Energy and RMS force=    -169.5915613        0.1807143875E-02 after     66 steps, step:  0.19328E-03
 mylbfgs> Energy and RMS force=    -169.5915616        0.7388553675E-03 after     67 steps, step:  0.51663E-04
 mylbfgs> Energy and RMS force=    -169.5915618        0.4618436047E-03 after     68 steps, step:  0.79837E-04
 mylbfgs> Energy and RMS force=    -169.5915619        0.3888696142E-03 after     69 steps, step:  0.67849E-04
 energy increase:    -169.591561908832     to     -169.591561841016     decreasing step to  0.83465580E-05
 mylbfgs> Energy and RMS force=    -169.5915619        0.3503920951E-03 after     70 steps, step:  0.83466E-05
 mylbfgs> Energy and RMS force=    -169.5915620        0.2288783732E-03 after     71 steps, step:  0.65233E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.2375443823E-03 after     72 steps, step:  0.29780E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.3003741058E-03 after     73 steps, step:  0.29008E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.1055498661E-03 after     74 steps, step:  0.49031E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.9300397646E-04 after     75 steps, step:  0.44091E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1066927317E-03 after     76 steps, step:  0.10248E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.1121168841E-03 after     77 steps, step:  0.12610E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.1497119389E-03 after     78 steps, step:  0.16951E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.4963766107E-04 after     79 steps, step:  0.46097E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4290356920E-04 after     80 steps, step:  0.25309E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4435966846E-04 after     81 steps, step:  0.65332E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.5553330018E-04 after     82 steps, step:  0.92143E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.7278173670E-04 after     83 steps, step:  0.12033E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.2476614123E-04 after     84 steps, step:  0.30710E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1797753613E-04 after     85 steps, step:  0.12202E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.2286811627E-04 after     86 steps, step:  0.32381E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.2431638058E-04 after     87 steps, step:  0.27829E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1120815192E-04 after     88 steps, step:  0.52454E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.7832617435E-05 after     89 steps, step:  0.11214E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.7152205286E-05 after     90 steps, step:  0.11874E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1842823415E-04 after     91 steps, step:  0.21540E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.5418996062E-05 after     92 steps, step:  0.88769E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.4934610271E-05 after     93 steps, step:  0.46380E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.8185630237E-05 after     94 steps, step:  0.12723E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1308418171E-04 after     95 steps, step:  0.14800E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4002378475E-05 after     96 steps, step:  0.40937E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2890243626E-05 after     97 steps, step:  0.25268E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.3100593136E-05 after     98 steps, step:  0.48913E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.5238744580E-05 after     99 steps, step:  0.66608E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.3230315522E-05 after    100 steps, step:  0.66409E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2764192749E-05 after    101 steps, step:  0.24368E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.4189339336E-05 after    102 steps, step:  0.10203E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.5616963543E-05 after    103 steps, step:  0.56805E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2607358703E-05 after    104 steps, step:  0.10594E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1747976075E-05 after    105 steps, step:  0.22926E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2174062400E-05 after    106 steps, step:  0.31649E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2716759163E-05 after    107 steps, step:  0.68450E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.8861859348E-05 after    108 steps, step:  0.94733E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1726338539E-05 after    109 steps, step:  0.33412E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1213146417E-05 after    110 steps, step:  0.47791E-07
 mylbfgs> Energy and RMS force=    -169.5915621        0.1260088844E-05 after    111 steps, step:  0.23985E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1838326608E-05 after    112 steps, step:  0.25388E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1404531110E-05 after    113 steps, step:  0.45520E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1451301840E-05 after    114 steps, step:  0.19168E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.9806638764E-06 after    115 steps, step:  0.11040E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0026298397
 mylbfgs> Final energy is   -169.59156207559576    
 Plus  side of path:                     116 steps. Energy=    -169.5915621       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.994479439038        -169.009862159346        -169.031596717782       -0.371172787434944E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.031596717804        -169.046738759748       -0.522593207097941E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.046738759762        -169.055663384578       -0.611839455397103E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.055663384585        -169.060696351721       -0.662169126830179E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.060696351726        -169.063537998910       -0.690585598718769E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.063537998913        -169.065170067972       -0.706906289334484E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.065170067973        -169.066126019305       -0.716465802669859E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.066126019306        -169.066695406462       -0.722159674233751E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.066695406462        -169.067038815613       -0.725593765744748E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.067038815613        -169.067247737096       -0.727682980570989E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.067247737096        -169.067375573189       -0.728961341508239E-01
path> energy at ts, C and D and diff=    -168.994479439038        -169.067375573189        -169.067454085466       -0.729746464280083E-01
 path> golden section - pushoff, energy, delta, step:     -169.067454085466       -0.729746464280083E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0674783        0.2296985293     after      0 steps
 energy increase:    -169.067478270289     to     -167.914662790613     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0784936        0.1822026349     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0841312        0.1070061896     after      2 steps, step:  0.47890E-02
 mylbfgs> Energy and RMS force=    -169.0894534        0.1027164298     after      3 steps, step:  0.81759E-02
 mylbfgs> Energy and RMS force=    -169.0951552        0.1423120755     after      4 steps, step:  0.11326E-01
 mylbfgs> Energy and RMS force=    -169.1058659        0.1924172134     after      5 steps, step:  0.27224E-01
 mylbfgs> Energy and RMS force=    -169.1219998        0.2230601466     after      6 steps, step:  0.38194E-01
 mylbfgs> Energy and RMS force=    -169.1488526        0.2709949887     after      7 steps, step:  0.76562E-01
 mylbfgs> Energy and RMS force=    -169.1595831        0.4793640073     after      8 steps, step:  0.86931E-01
 mylbfgs> Energy and RMS force=    -169.1913289        0.1607836949     after      9 steps, step:  0.35200E-01
 mylbfgs> Energy and RMS force=    -169.1998621        0.1175873227     after     10 steps, step:  0.13705E-01
 mylbfgs> Energy and RMS force=    -169.2067417        0.1147327260     after     11 steps, step:  0.13208E-01
 mylbfgs> Energy and RMS force=    -169.2135965        0.2237250798     after     12 steps, step:  0.30896E-01
 mylbfgs> Energy and RMS force=    -169.2216874        0.1280968210     after     13 steps, step:  0.18463E-01
 mylbfgs> Energy and RMS force=    -169.2262178        0.9672421638E-01 after     14 steps, step:  0.12361E-01
 mylbfgs> Energy and RMS force=    -169.2303939        0.9903469799E-01 after     15 steps, step:  0.16152E-01
 mylbfgs> Energy and RMS force=    -169.2363617        0.1803805150     after     16 steps, step:  0.34712E-01
 mylbfgs> Energy and RMS force=    -169.2418667        0.9703983596E-01 after     17 steps, step:  0.13654E-01
 mylbfgs> Energy and RMS force=    -169.2458845        0.8618278318E-01 after     18 steps, step:  0.12056E-01
 mylbfgs> Energy and RMS force=    -169.2491026        0.1030267892     after     19 steps, step:  0.11560E-01
 mylbfgs> Energy and RMS force=    -169.2543884        0.1107971254     after     20 steps, step:  0.26179E-01
 mylbfgs> Energy and RMS force=    -169.2586754        0.1234089662     after     21 steps, step:  0.21988E-01
 mylbfgs> Energy and RMS force=    -169.2623648        0.7783196307E-01 after     22 steps, step:  0.14079E-01
 mylbfgs> Energy and RMS force=    -169.2648620        0.7026977231E-01 after     23 steps, step:  0.88681E-02
 mylbfgs> Energy and RMS force=    -169.2672006        0.7809023012E-01 after     24 steps, step:  0.14858E-01
 mylbfgs> Energy and RMS force=    -169.2694211        0.6941163792E-01 after     25 steps, step:  0.11957E-01
 mylbfgs> Energy and RMS force=    -169.2715903        0.7031213830E-01 after     26 steps, step:  0.13360E-01
 mylbfgs> Energy and RMS force=    -169.2736874        0.6944567229E-01 after     27 steps, step:  0.15043E-01
 mylbfgs> Energy and RMS force=    -169.2766443        0.7130108083E-01 after     28 steps, step:  0.22622E-01
 mylbfgs> Energy and RMS force=    -169.2820662        0.1827230495     after     29 steps, step:  0.86162E-01
 mylbfgs> Energy and RMS force=    -169.2887664        0.1546083852     after     30 steps, step:  0.69673E-02
 mylbfgs> Energy and RMS force=    -169.2949892        0.1178235618     after     31 steps, step:  0.74375E-02
 mylbfgs> Energy and RMS force=    -169.2952677        0.1856422190     after     32 steps, step:  0.65976E-01
 energy increase:    -169.295267704425     to     -169.198444055496     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.3008901        0.1999337860     after     33 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3123198        0.2663549305     after     34 steps, step:  0.28649E-01
 mylbfgs> Energy and RMS force=    -169.3199371        0.9516709070E-01 after     35 steps, step:  0.56952E-02
 mylbfgs> Energy and RMS force=    -169.3242357        0.9747113069E-01 after     36 steps, step:  0.11201E-01
 mylbfgs> Energy and RMS force=    -169.3299123        0.1374822732     after     37 steps, step:  0.21825E-01
 mylbfgs> Energy and RMS force=    -169.3354180        0.1268376374     after     38 steps, step:  0.21279E-01
 energy increase:    -169.335418039736     to     -169.326315158715     decreasing step to  0.39728128E-02
 mylbfgs> Energy and RMS force=    -169.3367466        0.1151773606     after     39 steps, step:  0.39728E-02
 mylbfgs> Energy and RMS force=    -169.3416255        0.6720997409E-01 after     40 steps, step:  0.21334E-01
 mylbfgs> Energy and RMS force=    -169.3435127        0.7825221184E-01 after     41 steps, step:  0.10641E-01
 mylbfgs> Energy and RMS force=    -169.3455343        0.7626843953E-01 after     42 steps, step:  0.10172E-01
 mylbfgs> Energy and RMS force=    -169.3465513        0.4306759804E-01 after     43 steps, step:  0.25688E-02
 mylbfgs> Energy and RMS force=    -169.3475196        0.4389183361E-01 after     44 steps, step:  0.40922E-02
 mylbfgs> Energy and RMS force=    -169.3483789        0.4310625319E-01 after     45 steps, step:  0.56312E-02
 energy increase:    -169.348378908667     to     -169.348339134466     decreasing step to  0.12166735E-02
 mylbfgs> Energy and RMS force=    -169.3485726        0.3856528385E-01 after     46 steps, step:  0.12167E-02
 mylbfgs> Energy and RMS force=    -169.3495415        0.2807657305E-01 after     47 steps, step:  0.10449E-01
 mylbfgs> Energy and RMS force=    -169.3499300        0.5608167639E-01 after     48 steps, step:  0.73524E-02
 mylbfgs> Energy and RMS force=    -169.3505087        0.2786528792E-01 after     49 steps, step:  0.53846E-02
 mylbfgs> Energy and RMS force=    -169.3508059        0.2249856570E-01 after     50 steps, step:  0.29269E-02
 mylbfgs> Energy and RMS force=    -169.3511120        0.2832672086E-01 after     51 steps, step:  0.47815E-02
 mylbfgs> Energy and RMS force=    -169.3513179        0.3417329084E-01 after     52 steps, step:  0.55877E-02
 mylbfgs> Energy and RMS force=    -169.3514903        0.1698098667E-01 after     53 steps, step:  0.95182E-03
 mylbfgs> Energy and RMS force=    -169.3516204        0.1661282631E-01 after     54 steps, step:  0.17054E-02
 mylbfgs> Energy and RMS force=    -169.3517855        0.2225746329E-01 after     55 steps, step:  0.32791E-02
 mylbfgs> Energy and RMS force=    -169.3520063        0.3411221018E-01 after     56 steps, step:  0.84124E-02
 mylbfgs> Energy and RMS force=    -169.3522312        0.1906379199E-01 after     57 steps, step:  0.38588E-02
 mylbfgs> Energy and RMS force=    -169.3524290        0.2149769695E-01 after     58 steps, step:  0.45055E-02
 mylbfgs> Energy and RMS force=    -169.3526637        0.3004238133E-01 after     59 steps, step:  0.72689E-02
 mylbfgs> Energy and RMS force=    -169.3530123        0.3220308892E-01 after     60 steps, step:  0.14705E-01
 mylbfgs> Energy and RMS force=    -169.3533262        0.2173300835E-01 after     61 steps, step:  0.77761E-02
 mylbfgs> Energy and RMS force=    -169.3537460        0.2763882537E-01 after     62 steps, step:  0.16823E-01
 mylbfgs> Energy and RMS force=    -169.3540822        0.4840682629E-01 after     63 steps, step:  0.20435E-01
 mylbfgs> Energy and RMS force=    -169.3545336        0.3992185567E-01 after     64 steps, step:  0.16438E-01
 energy increase:    -169.354533576552     to     -169.354473336696     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.3548257        0.3799961366E-01 after     65 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3549140        0.8554651132E-01 after     66 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3561893        0.7901409489E-01 after     67 steps, step:  0.57613E-01
 energy increase:    -169.356189250860     to     -169.355959690335     decreasing step to  0.51722094E-03
 mylbfgs> Energy and RMS force=    -169.3564319        0.6476987187E-01 after     68 steps, step:  0.51722E-03
 mylbfgs> Energy and RMS force=    -169.3575406        0.3782358002E-01 after     69 steps, step:  0.21043E-01
 mylbfgs> Energy and RMS force=    -169.3582349        0.5495190723E-01 after     70 steps, step:  0.27509E-01
 mylbfgs> Energy and RMS force=    -169.3592468        0.6241642482E-01 after     71 steps, step:  0.21217E-01
 mylbfgs> Energy and RMS force=    -169.3603683        0.1014838796     after     72 steps, step:  0.37945E-01
 mylbfgs> Energy and RMS force=    -169.3613668        0.4959654011E-01 after     73 steps, step:  0.95470E-02
 mylbfgs> Energy and RMS force=    -169.3618149        0.3672751728E-01 after     74 steps, step:  0.73341E-02
 mylbfgs> Energy and RMS force=    -169.3624796        0.2533538561E-01 after     75 steps, step:  0.15073E-01
 mylbfgs> Energy and RMS force=    -169.3629439        0.5466887995E-01 after     76 steps, step:  0.14218E-01
 mylbfgs> Energy and RMS force=    -169.3633433        0.2766571283E-01 after     77 steps, step:  0.66132E-02
 mylbfgs> Energy and RMS force=    -169.3636417        0.2172416467E-01 after     78 steps, step:  0.64065E-02
 mylbfgs> Energy and RMS force=    -169.3638325        0.2233879234E-01 after     79 steps, step:  0.62078E-02
 mylbfgs> Energy and RMS force=    -169.3638656        0.5151017611E-01 after     80 steps, step:  0.10311E-01
 mylbfgs> Energy and RMS force=    -169.3640864        0.1429773879E-01 after     81 steps, step:  0.11085E-02
 mylbfgs> Energy and RMS force=    -169.3641366        0.1219027761E-01 after     82 steps, step:  0.76019E-03
 mylbfgs> Energy and RMS force=    -169.3642422        0.1534019203E-01 after     83 steps, step:  0.19918E-02
 mylbfgs> Energy and RMS force=    -169.3642731        0.3518417570E-01 after     84 steps, step:  0.42693E-02
 mylbfgs> Energy and RMS force=    -169.3643637        0.1154634961E-01 after     85 steps, step:  0.70197E-03
 mylbfgs> Energy and RMS force=    -169.3643997        0.7556896352E-02 after     86 steps, step:  0.16955E-02
 mylbfgs> Energy and RMS force=    -169.3644352        0.9768173154E-02 after     87 steps, step:  0.27585E-02
 mylbfgs> Energy and RMS force=    -169.3644812        0.1204583563E-01 after     88 steps, step:  0.34439E-02
 mylbfgs> Energy and RMS force=    -169.3645008        0.2008657097E-01 after     89 steps, step:  0.52105E-02
 mylbfgs> Energy and RMS force=    -169.3645389        0.7505630101E-02 after     90 steps, step:  0.84356E-03
 mylbfgs> Energy and RMS force=    -169.3645569        0.7543019277E-02 after     91 steps, step:  0.44733E-03
 mylbfgs> Energy and RMS force=    -169.3645904        0.9570699348E-02 after     92 steps, step:  0.13338E-02
 mylbfgs> Energy and RMS force=    -169.3646376        0.1454715002E-01 after     93 steps, step:  0.33742E-02
 mylbfgs> Energy and RMS force=    -169.3646887        0.1250378144E-01 after     94 steps, step:  0.56872E-02
 mylbfgs> Energy and RMS force=    -169.3647326        0.8710951050E-02 after     95 steps, step:  0.22933E-02
 mylbfgs> Energy and RMS force=    -169.3648186        0.1257487413E-01 after     96 steps, step:  0.76634E-02
 mylbfgs> Energy and RMS force=    -169.3649247        0.2099217229E-01 after     97 steps, step:  0.10681E-01
 mylbfgs> Energy and RMS force=    -169.3652718        0.3509172755E-01 after     98 steps, step:  0.31992E-01
 mylbfgs> Energy and RMS force=    -169.3658496        0.1348507703     after     99 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3661274        0.6700670484E-01 after    100 steps, step:  0.47625E-01
 mylbfgs> Energy and RMS force=    -169.3673501        0.1055513818     after    101 steps, step:  0.42818E-01
Search direction has positive projection onto gradient     0.2923362874E-01 reversing step
 mylbfgs> Energy and RMS force=    -169.3673555        0.2472652379     after    102 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3789818        0.2392263079     after    103 steps, step:  0.18944E-01
 mylbfgs> Energy and RMS force=    -169.3955829        0.4056371930     after    104 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4250858        0.5371271181     after    105 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4294878        0.6297826592     after    106 steps, step:  0.73028E-01
 mylbfgs> Energy and RMS force=    -169.5334752        0.5142690808     after    107 steps, step:  0.75333E-01
 energy increase:    -169.533475166931     to     -169.531799074171     decreasing step to  0.96716117E-02
 mylbfgs> Energy and RMS force=    -169.5469139        0.4414179718     after    108 steps, step:  0.96716E-02
 mylbfgs> Energy and RMS force=    -169.6114529        0.3288756557     after    109 steps, step:  0.58847E-01
 mylbfgs> Energy and RMS force=    -169.6394775        0.3104867718     after    110 steps, step:  0.18476E-01
 mylbfgs> Energy and RMS force=    -169.6535235        0.5289192448     after    111 steps, step:  0.87397E-01
 mylbfgs> Energy and RMS force=    -169.6984360        0.3086392670     after    112 steps, step:  0.61008E-01
 mylbfgs> Energy and RMS force=    -169.7042910        0.6618222548     after    113 steps, step:  0.27945E-01
 mylbfgs> Energy and RMS force=    -169.7400167        0.1787481659     after    114 steps, step:  0.93150E-02
 mylbfgs> Energy and RMS force=    -169.7516369        0.1321230309     after    115 steps, step:  0.14904E-01
 mylbfgs> Energy and RMS force=    -169.7696635        0.1906899365     after    116 steps, step:  0.35170E-01
 mylbfgs> Energy and RMS force=    -169.7762527        0.4335464988     after    117 steps, step:  0.35276E-01
 mylbfgs> Energy and RMS force=    -169.7923924        0.1593135240     after    118 steps, step:  0.93740E-02
 mylbfgs> Energy and RMS force=    -169.8003934        0.1099044547     after    119 steps, step:  0.10210E-01
 mylbfgs> Energy and RMS force=    -169.8062657        0.1227178687     after    120 steps, step:  0.13032E-01
 mylbfgs> Energy and RMS force=    -169.8112019        0.3033393603     after    121 steps, step:  0.26118E-01
 mylbfgs> Energy and RMS force=    -169.8200698        0.1022896663     after    122 steps, step:  0.93379E-02
 mylbfgs> Energy and RMS force=    -169.8233343        0.8298527526E-01 after    123 steps, step:  0.59886E-02
 mylbfgs> Energy and RMS force=    -169.8266761        0.9374142498E-01 after    124 steps, step:  0.99948E-02
 mylbfgs> Energy and RMS force=    -169.8276518        0.2549388379     after    125 steps, step:  0.18094E-01
 mylbfgs> Energy and RMS force=    -169.8324462        0.8302281496E-01 after    126 steps, step:  0.40028E-02
 mylbfgs> Energy and RMS force=    -169.8339591        0.5199698571E-01 after    127 steps, step:  0.38803E-02
 mylbfgs> Energy and RMS force=    -169.8353320        0.6174495586E-01 after    128 steps, step:  0.66771E-02
 mylbfgs> Energy and RMS force=    -169.8370253        0.5544554268E-01 after    129 steps, step:  0.82374E-02
 mylbfgs> Energy and RMS force=    -169.8377799        0.1104676049     after    130 steps, step:  0.12541E-01
 mylbfgs> Energy and RMS force=    -169.8390044        0.4153278378E-01 after    131 steps, step:  0.39479E-02
 mylbfgs> Energy and RMS force=    -169.8395178        0.3766772421E-01 after    132 steps, step:  0.20431E-02
 mylbfgs> Energy and RMS force=    -169.8406973        0.4172443662E-01 after    133 steps, step:  0.91229E-02
 energy increase:    -169.840697258770     to     -169.840019497691     decreasing step to  0.14798968E-02
 mylbfgs> Energy and RMS force=    -169.8409094        0.3599796682E-01 after    134 steps, step:  0.14799E-02
 mylbfgs> Energy and RMS force=    -169.8418174        0.3473210517E-01 after    135 steps, step:  0.10651E-01
 mylbfgs> Energy and RMS force=    -169.8423977        0.5631663325E-01 after    136 steps, step:  0.10256E-01
 mylbfgs> Energy and RMS force=    -169.8429516        0.4068482749E-01 after    137 steps, step:  0.93724E-02
 mylbfgs> Energy and RMS force=    -169.8432334        0.2531880711E-01 after    138 steps, step:  0.14536E-02
 mylbfgs> Energy and RMS force=    -169.8435824        0.2139603737E-01 after    139 steps, step:  0.30529E-02
 mylbfgs> Energy and RMS force=    -169.8438006        0.3339327815E-01 after    140 steps, step:  0.47081E-02
 mylbfgs> Energy and RMS force=    -169.8440478        0.1595188906E-01 after    141 steps, step:  0.47155E-02
 mylbfgs> Energy and RMS force=    -169.8442222        0.1486774014E-01 after    142 steps, step:  0.55336E-02
 mylbfgs> Energy and RMS force=    -169.8442524        0.3892384277E-01 after    143 steps, step:  0.54967E-02
 mylbfgs> Energy and RMS force=    -169.8443679        0.1320605428E-01 after    144 steps, step:  0.70275E-03
 mylbfgs> Energy and RMS force=    -169.8444109        0.8277946111E-02 after    145 steps, step:  0.53088E-03
 mylbfgs> Energy and RMS force=    -169.8444589        0.8629421327E-02 after    146 steps, step:  0.14554E-02
 mylbfgs> Energy and RMS force=    -169.8445182        0.8340728343E-02 after    147 steps, step:  0.20561E-02
 energy increase:    -169.844518173624     to     -169.844476701136     decreasing step to  0.41128480E-03
 mylbfgs> Energy and RMS force=    -169.8445302        0.6733327659E-02 after    148 steps, step:  0.41128E-03
 mylbfgs> Energy and RMS force=    -169.8445775        0.6693109832E-02 after    149 steps, step:  0.27570E-02
 mylbfgs> Energy and RMS force=    -169.8445973        0.1293883019E-01 after    150 steps, step:  0.19870E-02
 mylbfgs> Energy and RMS force=    -169.8446189        0.4551220933E-02 after    151 steps, step:  0.63840E-03
 mylbfgs> Energy and RMS force=    -169.8446237        0.3663456928E-02 after    152 steps, step:  0.28700E-03
 mylbfgs> Energy and RMS force=    -169.8446323        0.3743840928E-02 after    153 steps, step:  0.56703E-03
 mylbfgs> Energy and RMS force=    -169.8446353        0.7035169171E-02 after    154 steps, step:  0.79427E-03
 mylbfgs> Energy and RMS force=    -169.8446402        0.2793978762E-02 after    155 steps, step:  0.12426E-03
 mylbfgs> Energy and RMS force=    -169.8446424        0.1843631278E-02 after    156 steps, step:  0.22866E-03
 mylbfgs> Energy and RMS force=    -169.8446442        0.1924262526E-02 after    157 steps, step:  0.34688E-03
 mylbfgs> Energy and RMS force=    -169.8446448        0.5095817911E-02 after    158 steps, step:  0.41636E-03
 mylbfgs> Energy and RMS force=    -169.8446470        0.1209990796E-02 after    159 steps, step:  0.10037E-03
 mylbfgs> Energy and RMS force=    -169.8446475        0.1090011037E-02 after    160 steps, step:  0.68239E-04
 mylbfgs> Energy and RMS force=    -169.8446484        0.1518260736E-02 after    161 steps, step:  0.16470E-03
 mylbfgs> Energy and RMS force=    -169.8446494        0.1778905676E-02 after    162 steps, step:  0.22318E-03
 mylbfgs> Energy and RMS force=    -169.8446499        0.4111474532E-02 after    163 steps, step:  0.53860E-03
 mylbfgs> Energy and RMS force=    -169.8446515        0.1383169814E-02 after    164 steps, step:  0.72587E-04
 mylbfgs> Energy and RMS force=    -169.8446522        0.1140928856E-02 after    165 steps, step:  0.77474E-04
 mylbfgs> Energy and RMS force=    -169.8446532        0.1517966488E-02 after    166 steps, step:  0.28382E-03
 mylbfgs> Energy and RMS force=    -169.8446536        0.3916092665E-02 after    167 steps, step:  0.48614E-03
 mylbfgs> Energy and RMS force=    -169.8446548        0.1489969995E-02 after    168 steps, step:  0.99606E-04
 mylbfgs> Energy and RMS force=    -169.8446555        0.1001483324E-02 after    169 steps, step:  0.16891E-03
 mylbfgs> Energy and RMS force=    -169.8446561        0.1216380843E-02 after    170 steps, step:  0.26197E-03
 mylbfgs> Energy and RMS force=    -169.8446569        0.1329852687E-02 after    171 steps, step:  0.33706E-03
 energy increase:    -169.844656877207     to     -169.844656523385     decreasing step to  0.53303637E-04
 mylbfgs> Energy and RMS force=    -169.8446570        0.1130720004E-02 after    172 steps, step:  0.53304E-04
 mylbfgs> Energy and RMS force=    -169.8446576        0.7066185071E-03 after    173 steps, step:  0.29343E-03
 mylbfgs> Energy and RMS force=    -169.8446578        0.7281962197E-03 after    174 steps, step:  0.13630E-03
 energy increase:    -169.844657820391     to     -169.844657535267     decreasing step to  0.31342132E-04
 mylbfgs> Energy and RMS force=    -169.8446579        0.5640491739E-03 after    175 steps, step:  0.31342E-04
 mylbfgs> Energy and RMS force=    -169.8446583        0.4603623518E-03 after    176 steps, step:  0.18277E-03
 mylbfgs> Energy and RMS force=    -169.8446583        0.1049552116E-02 after    177 steps, step:  0.11830E-03
 mylbfgs> Energy and RMS force=    -169.8446585        0.3527332961E-03 after    178 steps, step:  0.31921E-04
 mylbfgs> Energy and RMS force=    -169.8446585        0.3219945325E-03 after    179 steps, step:  0.20563E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.3890024371E-03 after    180 steps, step:  0.37199E-04
 mylbfgs> Energy and RMS force=    -169.8446586        0.7564642488E-03 after    181 steps, step:  0.74222E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.3201056167E-03 after    182 steps, step:  0.37804E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2348838682E-03 after    183 steps, step:  0.14174E-04
 mylbfgs> Energy and RMS force=    -169.8446587        0.2484824642E-03 after    184 steps, step:  0.32174E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.4036010891E-03 after    185 steps, step:  0.53178E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.2436049758E-03 after    186 steps, step:  0.45713E-04
 mylbfgs> Energy and RMS force=    -169.8446588        0.9755366528E-04 after    187 steps, step:  0.61317E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7818669387E-04 after    188 steps, step:  0.55472E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7776285757E-04 after    189 steps, step:  0.93745E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1197858818E-03 after    190 steps, step:  0.92372E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3367779404E-04 after    191 steps, step:  0.25969E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2587827481E-04 after    192 steps, step:  0.12836E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2846721618E-04 after    193 steps, step:  0.32826E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.6966694659E-04 after    194 steps, step:  0.49843E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2844003636E-04 after    195 steps, step:  0.20941E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2249354694E-04 after    196 steps, step:  0.23122E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2615058167E-04 after    197 steps, step:  0.29437E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.5609630032E-04 after    198 steps, step:  0.60407E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2745256833E-04 after    199 steps, step:  0.43614E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2194523504E-04 after    200 steps, step:  0.20479E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2624976120E-04 after    201 steps, step:  0.46212E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.7729595479E-04 after    202 steps, step:  0.78251E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2996392127E-04 after    203 steps, step:  0.11304E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1657171849E-04 after    204 steps, step:  0.22546E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2071670023E-04 after    205 steps, step:  0.33977E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2335874768E-04 after    206 steps, step:  0.48820E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2936044859E-04 after    207 steps, step:  0.86878E-05
 energy increase:    -169.844658803052     to     -169.844658802625     decreasing step to  0.10243491E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.2287761033E-04 after    208 steps, step:  0.10243E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.8984296674E-05 after    209 steps, step:  0.29976E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.9356520971E-05 after    210 steps, step:  0.86738E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1391910067E-04 after    211 steps, step:  0.15256E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.9036546378E-05 after    212 steps, step:  0.84541E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.7770200451E-05 after    213 steps, step:  0.80821E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.9024387498E-05 after    214 steps, step:  0.11550E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1064015163E-04 after    215 steps, step:  0.91558E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.5117854707E-05 after    216 steps, step:  0.19538E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3750101900E-05 after    217 steps, step:  0.46509E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3994416274E-05 after    218 steps, step:  0.50277E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.5137629039E-05 after    219 steps, step:  0.11866E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1693449191E-04 after    220 steps, step:  0.14507E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.3385459751E-05 after    221 steps, step:  0.66011E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2614810045E-05 after    222 steps, step:  0.95268E-07
 mylbfgs> Energy and RMS force=    -169.8446588        0.2881539516E-05 after    223 steps, step:  0.73292E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.6632956691E-05 after    224 steps, step:  0.61893E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.3059218418E-05 after    225 steps, step:  0.11548E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1876005083E-05 after    226 steps, step:  0.35726E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2302354394E-05 after    227 steps, step:  0.46681E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.2378110908E-05 after    228 steps, step:  0.56007E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.7281202502E-05 after    229 steps, step:  0.11687E-05
 mylbfgs> Energy and RMS force=    -169.8446588        0.1492882602E-05 after    230 steps, step:  0.39077E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1301190390E-05 after    231 steps, step:  0.79289E-07
 mylbfgs> Energy and RMS force=    -169.8446588        0.1686154681E-05 after    232 steps, step:  0.30346E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.6725794938E-05 after    233 steps, step:  0.53731E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.1480054106E-05 after    234 steps, step:  0.11330E-06
 mylbfgs> Energy and RMS force=    -169.8446588        0.9868588700E-06 after    235 steps, step:  0.11455E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0013917253
 mylbfgs> Final energy is   -169.84465880348964    
 Minus side of path:                     236 steps. Energy=    -169.8446588       time=       0.02
 path> number of entries in EofS file=   353
 Frames will be dumped to points.path.xyz with probability     0.1739/    0.0851 steps on the plus/minus sides
 Transition state will be frame number     22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5915621 0.59708         -168.9944794 0.85018         -169.8446588   4.292   1.585   2.678  14.189
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.844658803489637 RMS=        0.000000986858870
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
        *NEW* (Placed in 17)                                    Known (#6)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595760 RMS=        0.000000980663876
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.913368051     for      1 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595903 RMS=        0.000000980663880
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.445871969     for      2 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595874 RMS=        0.000000980663880
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.044059708     for      3 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663875
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.174694783     for      4 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663874
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.366324886     for      5 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595846 RMS=        0.000000980663873
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.584958508     for      6 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595846 RMS=        0.000000980663879
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.307806369     for      7 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595874 RMS=        0.000000980663879
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.996905450     for      8 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595846 RMS=        0.000000980663883
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.630187149     for      9 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595817 RMS=        0.000000980663884
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.174832104     for     10 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595846 RMS=        0.000000980663887
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.158718185     for     11 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663880
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.103351600     for     12 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663876
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.846222932     for     13 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595817 RMS=        0.000000980663883
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.809082692     for     14 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663884
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.294064053     for     15 and     17
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075595789 RMS=        0.000000980663887
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.282108274     for     16 and     17
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 15 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.374542E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.296205479655        -169.305762267430        -169.317453131219       -0.212476515646358E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.317453131230        -169.324173962099       -0.279684824442370E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.324173962104        -169.327234574115       -0.310290944605640E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.327234574118        -169.328455160231       -0.322496805764274E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.328455160232        -169.328887072420       -0.326815927647317E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.328887072420        -169.329014263269       -0.328087836146267E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329014263270        -169.329035435449       -0.328299557936589E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329035435449        -169.329025602601       -0.328299557936873E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329032686553        -169.329035435449       -0.328299557936873E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329035435449        -169.329033780240       -0.328299557937726E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329035173242        -169.329035435449       -0.328299557937726E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.329035435449        -169.329035107556       -0.328299557936873E-01
 path> golden section + pushoff, energy, delta, step:     -169.329035435449       -0.328299557936873E-01    0.195669439010441    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3290355        0.2453044714     after      0 steps
 energy increase:    -169.329035460953     to     -168.434011396797     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.3437889        0.1528834471     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3497279        0.1138498906     after      2 steps, step:  0.75120E-02
 mylbfgs> Energy and RMS force=    -169.3536995        0.8883574213E-01 after      3 steps, step:  0.62611E-02
 mylbfgs> Energy and RMS force=    -169.3586404        0.1016170597     after      4 steps, step:  0.12146E-01
 mylbfgs> Energy and RMS force=    -169.3628092        0.1484761546     after      5 steps, step:  0.15355E-01
 mylbfgs> Energy and RMS force=    -169.3675275        0.1089586323     after      6 steps, step:  0.83122E-02
 mylbfgs> Energy and RMS force=    -169.3781856        0.1414876741     after      7 steps, step:  0.28244E-01
 mylbfgs> Energy and RMS force=    -169.3893440        0.2160280910     after      8 steps, step:  0.36470E-01
 mylbfgs> Energy and RMS force=    -169.4034789        0.2577017883     after      9 steps, step:  0.69768E-01
 mylbfgs> Energy and RMS force=    -169.4221624        0.2523099354     after     10 steps, step:  0.21379E-01
 mylbfgs> Energy and RMS force=    -169.4388340        0.1513867453     after     11 steps, step:  0.18113E-01
 mylbfgs> Energy and RMS force=    -169.4480189        0.1358752331     after     12 steps, step:  0.28873E-01
 mylbfgs> Energy and RMS force=    -169.4542198        0.1276715725     after     13 steps, step:  0.18987E-01
 mylbfgs> Energy and RMS force=    -169.4583870        0.9669087785E-01 after     14 steps, step:  0.82621E-02
 mylbfgs> Energy and RMS force=    -169.4609205        0.7159801356E-01 after     15 steps, step:  0.51605E-02
 mylbfgs> Energy and RMS force=    -169.4643242        0.6648181297E-01 after     16 steps, step:  0.11424E-01
 mylbfgs> Energy and RMS force=    -169.4677055        0.1332120477     after     17 steps, step:  0.21404E-01
 mylbfgs> Energy and RMS force=    -169.4719585        0.9147955416E-01 after     18 steps, step:  0.15616E-01
 mylbfgs> Energy and RMS force=    -169.4769768        0.9955313337E-01 after     19 steps, step:  0.21976E-01
 mylbfgs> Energy and RMS force=    -169.4842763        0.1530308207     after     20 steps, step:  0.41066E-01
 mylbfgs> Energy and RMS force=    -169.4929167        0.2387100409     after     21 steps, step:  0.79144E-01
 mylbfgs> Energy and RMS force=    -169.5069906        0.1731276946     after     22 steps, step:  0.12853E-01
 mylbfgs> Energy and RMS force=    -169.5291445        0.1643590425     after     23 steps, step:  0.44460E-01
 mylbfgs> Energy and RMS force=    -169.5397737        0.2683500317     after     24 steps, step:  0.37110E-01
 mylbfgs> Energy and RMS force=    -169.5517836        0.1514249920     after     25 steps, step:  0.18048E-01
 mylbfgs> Energy and RMS force=    -169.5591035        0.1410689968     after     26 steps, step:  0.13634E-01
 mylbfgs> Energy and RMS force=    -169.5696974        0.1162778554     after     27 steps, step:  0.26044E-01
 mylbfgs> Energy and RMS force=    -169.5794597        0.1303205390     after     28 steps, step:  0.32635E-01
 mylbfgs> Energy and RMS force=    -169.5822212        0.1845980359     after     29 steps, step:  0.22181E-01
 mylbfgs> Energy and RMS force=    -169.5867525        0.5901134751E-01 after     30 steps, step:  0.82100E-02
 mylbfgs> Energy and RMS force=    -169.5877173        0.4131965723E-01 after     31 steps, step:  0.28719E-02
 mylbfgs> Energy and RMS force=    -169.5890160        0.4347731362E-01 after     32 steps, step:  0.62255E-02
 mylbfgs> Energy and RMS force=    -169.5892861        0.9815793573E-01 after     33 steps, step:  0.78360E-02
 mylbfgs> Energy and RMS force=    -169.5902206        0.2903975969E-01 after     34 steps, step:  0.20253E-02
 mylbfgs> Energy and RMS force=    -169.5904724        0.1940236861E-01 after     35 steps, step:  0.20099E-02
 mylbfgs> Energy and RMS force=    -169.5907322        0.2139222553E-01 after     36 steps, step:  0.33230E-02
 mylbfgs> Energy and RMS force=    -169.5910095        0.3053347170E-01 after     37 steps, step:  0.43296E-02
 mylbfgs> Energy and RMS force=    -169.5911455        0.2143064011E-01 after     38 steps, step:  0.33525E-02
 mylbfgs> Energy and RMS force=    -169.5912220        0.1130438816E-01 after     39 steps, step:  0.10179E-02
 mylbfgs> Energy and RMS force=    -169.5912845        0.1022824340E-01 after     40 steps, step:  0.10873E-02
 mylbfgs> Energy and RMS force=    -169.5913645        0.1478677487E-01 after     41 steps, step:  0.19822E-02
 mylbfgs> Energy and RMS force=    -169.5913801        0.2365007942E-01 after     42 steps, step:  0.25951E-02
 mylbfgs> Energy and RMS force=    -169.5914342        0.6904524470E-02 after     43 steps, step:  0.59838E-03
 mylbfgs> Energy and RMS force=    -169.5914451        0.5163484383E-02 after     44 steps, step:  0.29428E-03
 mylbfgs> Energy and RMS force=    -169.5914620        0.5051972564E-02 after     45 steps, step:  0.76953E-03
 mylbfgs> Energy and RMS force=    -169.5914744        0.1280832091E-01 after     46 steps, step:  0.11715E-02
 mylbfgs> Energy and RMS force=    -169.5914933        0.5395230467E-02 after     47 steps, step:  0.51889E-03
 mylbfgs> Energy and RMS force=    -169.5915072        0.3866137834E-02 after     48 steps, step:  0.72280E-03
 mylbfgs> Energy and RMS force=    -169.5915176        0.4638123031E-02 after     49 steps, step:  0.74211E-03
 mylbfgs> Energy and RMS force=    -169.5915246        0.9974131527E-02 after     50 steps, step:  0.12534E-02
 mylbfgs> Energy and RMS force=    -169.5915353        0.3813240214E-02 after     51 steps, step:  0.39812E-03
 mylbfgs> Energy and RMS force=    -169.5915383        0.2572965296E-02 after     52 steps, step:  0.14494E-03
 mylbfgs> Energy and RMS force=    -169.5915421        0.2545579228E-02 after     53 steps, step:  0.29753E-03
 mylbfgs> Energy and RMS force=    -169.5915465        0.3535627044E-02 after     54 steps, step:  0.52078E-03
 mylbfgs> Energy and RMS force=    -169.5915478        0.4448309085E-02 after     55 steps, step:  0.66781E-03
 mylbfgs> Energy and RMS force=    -169.5915500        0.1371166915E-02 after     56 steps, step:  0.14037E-03
 mylbfgs> Energy and RMS force=    -169.5915505        0.1202707939E-02 after     57 steps, step:  0.54562E-04
 mylbfgs> Energy and RMS force=    -169.5915517        0.1314775815E-02 after     58 steps, step:  0.19952E-03
 mylbfgs> Energy and RMS force=    -169.5915529        0.2402261544E-02 after     59 steps, step:  0.35984E-03
 mylbfgs> Energy and RMS force=    -169.5915542        0.1651372848E-02 after     60 steps, step:  0.39226E-03
 mylbfgs> Energy and RMS force=    -169.5915552        0.1338184437E-02 after     61 steps, step:  0.23240E-03
 mylbfgs> Energy and RMS force=    -169.5915565        0.1278261935E-02 after     62 steps, step:  0.40912E-03
 mylbfgs> Energy and RMS force=    -169.5915573        0.2759500345E-02 after     63 steps, step:  0.40821E-03
 mylbfgs> Energy and RMS force=    -169.5915583        0.1231027523E-02 after     64 steps, step:  0.13084E-03
 mylbfgs> Energy and RMS force=    -169.5915588        0.1034891658E-02 after     65 steps, step:  0.12135E-03
 mylbfgs> Energy and RMS force=    -169.5915594        0.1220885444E-02 after     66 steps, step:  0.16630E-03
 mylbfgs> Energy and RMS force=    -169.5915603        0.2288683547E-02 after     67 steps, step:  0.45832E-03
 mylbfgs> Energy and RMS force=    -169.5915608        0.1289530411E-02 after     68 steps, step:  0.32703E-03
 mylbfgs> Energy and RMS force=    -169.5915611        0.6048007047E-03 after     69 steps, step:  0.92907E-04
 mylbfgs> Energy and RMS force=    -169.5915613        0.4859594474E-03 after     70 steps, step:  0.46771E-04
 mylbfgs> Energy and RMS force=    -169.5915615        0.6977257104E-03 after     71 steps, step:  0.11352E-03
 mylbfgs> Energy and RMS force=    -169.5915617        0.7598168327E-03 after     72 steps, step:  0.17186E-03
 mylbfgs> Energy and RMS force=    -169.5915618        0.4414650115E-03 after     73 steps, step:  0.65738E-04
 mylbfgs> Energy and RMS force=    -169.5915619        0.3476942230E-03 after     74 steps, step:  0.56453E-04
 mylbfgs> Energy and RMS force=    -169.5915619        0.4109718326E-03 after     75 steps, step:  0.74943E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.4297194315E-03 after     76 steps, step:  0.75088E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.1689718394E-03 after     77 steps, step:  0.16950E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.1412013573E-03 after     78 steps, step:  0.11629E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.1539942108E-03 after     79 steps, step:  0.15395E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.4188929465E-03 after     80 steps, step:  0.38310E-04
 mylbfgs> Energy and RMS force=    -169.5915620        0.1200711505E-03 after     81 steps, step:  0.69571E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.7620874603E-04 after     82 steps, step:  0.38515E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.6607262988E-04 after     83 steps, step:  0.89817E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1420339988E-03 after     84 steps, step:  0.11138E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.5328633441E-04 after     85 steps, step:  0.57831E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4690307221E-04 after     86 steps, step:  0.39791E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.5925676778E-04 after     87 steps, step:  0.65326E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.8830742770E-04 after     88 steps, step:  0.13562E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.1076496727E-03 after     89 steps, step:  0.19506E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.4208875787E-04 after     90 steps, step:  0.23055E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4234579577E-04 after     91 steps, step:  0.27508E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.4683671560E-04 after     92 steps, step:  0.70732E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1010624417E-03 after     93 steps, step:  0.15958E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.4900539487E-04 after     94 steps, step:  0.10272E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.3449203567E-04 after     95 steps, step:  0.20053E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.3275096048E-04 after     96 steps, step:  0.69375E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.9112407395E-04 after     97 steps, step:  0.13424E-04
 mylbfgs> Energy and RMS force=    -169.5915621        0.4158064157E-04 after     98 steps, step:  0.51032E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.2482928629E-04 after     99 steps, step:  0.64675E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.2480667337E-04 after    100 steps, step:  0.44906E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.2895606310E-04 after    101 steps, step:  0.90853E-05
 energy increase:    -169.591562074898     to     -169.591562074764     decreasing step to  0.64955408E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2369400591E-04 after    102 steps, step:  0.64955E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1585072584E-04 after    103 steps, step:  0.29648E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1894618465E-04 after    104 steps, step:  0.17770E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.1825769713E-04 after    105 steps, step:  0.31463E-05
 mylbfgs> Energy and RMS force=    -169.5915621        0.8189155657E-05 after    106 steps, step:  0.96434E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.6135300177E-05 after    107 steps, step:  0.61619E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.6941652542E-05 after    108 steps, step:  0.76393E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.5717252330E-05 after    109 steps, step:  0.90242E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.3955191222E-05 after    110 steps, step:  0.47174E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.5162919908E-05 after    111 steps, step:  0.73307E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.3887866010E-05 after    112 steps, step:  0.38246E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2662794961E-05 after    113 steps, step:  0.19854E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2256117753E-05 after    114 steps, step:  0.46545E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.3618534794E-05 after    115 steps, step:  0.39930E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2024079902E-05 after    116 steps, step:  0.16726E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1105853104E-05 after    117 steps, step:  0.19840E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.1137008443E-05 after    118 steps, step:  0.10210E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.2549474163E-05 after    119 steps, step:  0.36942E-06
 mylbfgs> Energy and RMS force=    -169.5915621        0.8952221826E-06 after    120 steps, step:  0.76970E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0040884737
 mylbfgs> Final energy is   -169.59156207559602    
 Plus  side of path:                     121 steps. Energy=    -169.5915621       time=       0.00
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.296205479655        -169.307323213989        -169.324000088583       -0.277946089280476E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.324000088600        -169.336422329216       -0.402168495611477E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.336422329228        -169.344226295497       -0.480208158417383E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.344226295503        -169.348886949263       -0.526814696084728E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.348886949267        -169.351647437498       -0.554419578436125E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.351647437501        -169.353292747669       -0.570872680140724E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.353292747671        -169.354282670473       -0.580771908184943E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.354282670474        -169.354883279492       -0.586777998368575E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.354883279492        -169.355249980519       -0.590445008643883E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.355249980519        -169.355474844662       -0.592693650075944E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.355474844663        -169.355613129988       -0.594076503330143E-01
path> energy at ts, C and D and diff=    -169.296205479655        -169.355613129988        -169.355698329137       -0.594928494817566E-01
 path> golden section - pushoff, energy, delta, step:     -169.355698329137       -0.594928494817566E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.3557246        0.2118254329     after      0 steps
 energy increase:    -169.355724615785     to     -168.014473351226     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.3648173        0.2031999319     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3705148        0.1164281223     after      2 steps, step:  0.42796E-02
 mylbfgs> Energy and RMS force=    -169.3762617        0.1261350615     after      3 steps, step:  0.76823E-02
 mylbfgs> Energy and RMS force=    -169.3843513        0.1645222799     after      4 steps, step:  0.13859E-01
 mylbfgs> Energy and RMS force=    -169.3977797        0.2544488887     after      5 steps, step:  0.30652E-01
 mylbfgs> Energy and RMS force=    -169.4170291        0.2505601427     after      6 steps, step:  0.45986E-01
 mylbfgs> Energy and RMS force=    -169.4449507        0.2405450273     after      7 steps, step:  0.50976E-01
 mylbfgs> Energy and RMS force=    -169.4702701        0.2927197825     after      8 steps, step:  0.10000    
 energy increase:    -169.470270128296     to     -169.463743369057     decreasing step to  0.40648982E-02
 mylbfgs> Energy and RMS force=    -169.4798013        0.2589449840     after      9 steps, step:  0.40649E-02
 mylbfgs> Energy and RMS force=    -169.5171820        0.1766383799     after     10 steps, step:  0.34765E-01
 mylbfgs> Energy and RMS force=    -169.5271788        0.3556214465     after     11 steps, step:  0.38306E-01
 mylbfgs> Energy and RMS force=    -169.5401170        0.1277361677     after     12 steps, step:  0.87456E-02
 mylbfgs> Energy and RMS force=    -169.5430197        0.9242060727E-01 after     13 steps, step:  0.48443E-02
 mylbfgs> Energy and RMS force=    -169.5480511        0.8739289895E-01 after     14 steps, step:  0.14164E-01
 mylbfgs> Energy and RMS force=    -169.5531247        0.1144336277     after     15 steps, step:  0.19837E-01
 mylbfgs> Energy and RMS force=    -169.5567274        0.1508650601     after     16 steps, step:  0.28170E-01
 mylbfgs> Energy and RMS force=    -169.5606412        0.7434184484E-01 after     17 steps, step:  0.48367E-02
 mylbfgs> Energy and RMS force=    -169.5632210        0.6530624076E-01 after     18 steps, step:  0.69451E-02
 mylbfgs> Energy and RMS force=    -169.5655319        0.7791210191E-01 after     19 steps, step:  0.10393E-01
 mylbfgs> Energy and RMS force=    -169.5669536        0.1371814734     after     20 steps, step:  0.18925E-01
 mylbfgs> Energy and RMS force=    -169.5691997        0.5290239569E-01 after     21 steps, step:  0.26394E-02
 mylbfgs> Energy and RMS force=    -169.5704181        0.4773134472E-01 after     22 steps, step:  0.44714E-02
 mylbfgs> Energy and RMS force=    -169.5719034        0.5924135763E-01 after     23 steps, step:  0.86343E-02
 mylbfgs> Energy and RMS force=    -169.5741650        0.9852172315E-01 after     24 steps, step:  0.16896E-01
 mylbfgs> Energy and RMS force=    -169.5762767        0.7925685624E-01 after     25 steps, step:  0.20668E-01
 mylbfgs> Energy and RMS force=    -169.5779567        0.4997982598E-01 after     26 steps, step:  0.42237E-02
 mylbfgs> Energy and RMS force=    -169.5800941        0.4935602881E-01 after     27 steps, step:  0.11481E-01
 mylbfgs> Energy and RMS force=    -169.5817070        0.7842822509E-01 after     28 steps, step:  0.15002E-01
 mylbfgs> Energy and RMS force=    -169.5829271        0.4317597982E-01 after     29 steps, step:  0.11582E-01
 mylbfgs> Energy and RMS force=    -169.5833754        0.2886079829E-01 after     30 steps, step:  0.23673E-02
 mylbfgs> Energy and RMS force=    -169.5838183        0.2773840919E-01 after     31 steps, step:  0.32528E-02
 mylbfgs> Energy and RMS force=    -169.5843224        0.3755674988E-01 after     32 steps, step:  0.66458E-02
 mylbfgs> Energy and RMS force=    -169.5845644        0.4119988041E-01 after     33 steps, step:  0.64176E-02
 mylbfgs> Energy and RMS force=    -169.5848144        0.1946488698E-01 after     34 steps, step:  0.10821E-02
 mylbfgs> Energy and RMS force=    -169.5850101        0.1788597069E-01 after     35 steps, step:  0.18228E-02
 mylbfgs> Energy and RMS force=    -169.5852381        0.2302001648E-01 after     36 steps, step:  0.36467E-02
 mylbfgs> Energy and RMS force=    -169.5853060        0.5865149673E-01 after     37 steps, step:  0.85784E-02
 mylbfgs> Energy and RMS force=    -169.5856246        0.1506345237E-01 after     38 steps, step:  0.92150E-03
 mylbfgs> Energy and RMS force=    -169.5856930        0.1053182172E-01 after     39 steps, step:  0.89392E-03
 mylbfgs> Energy and RMS force=    -169.5857575        0.9513915487E-02 after     40 steps, step:  0.19195E-02
 mylbfgs> Energy and RMS force=    -169.5857689        0.2327604386E-01 after     41 steps, step:  0.23889E-02
 mylbfgs> Energy and RMS force=    -169.5858188        0.5679715002E-02 after     42 steps, step:  0.36800E-03
 mylbfgs> Energy and RMS force=    -169.5858275        0.3789631817E-02 after     43 steps, step:  0.24331E-03
 mylbfgs> Energy and RMS force=    -169.5858364        0.4029608726E-02 after     44 steps, step:  0.49403E-03
 mylbfgs> Energy and RMS force=    -169.5858430        0.7675947230E-02 after     45 steps, step:  0.65044E-03
 mylbfgs> Energy and RMS force=    -169.5858496        0.3063560742E-02 after     46 steps, step:  0.35740E-03
 mylbfgs> Energy and RMS force=    -169.5858517        0.2390709203E-02 after     47 steps, step:  0.10387E-03
 mylbfgs> Energy and RMS force=    -169.5858556        0.2272205125E-02 after     48 steps, step:  0.31833E-03
 mylbfgs> Energy and RMS force=    -169.5858591        0.4521292628E-02 after     49 steps, step:  0.53379E-03
 mylbfgs> Energy and RMS force=    -169.5858621        0.2425371942E-02 after     50 steps, step:  0.36943E-03
 mylbfgs> Energy and RMS force=    -169.5858635        0.1412801815E-02 after     51 steps, step:  0.17520E-03
 mylbfgs> Energy and RMS force=    -169.5858644        0.1394340141E-02 after     52 steps, step:  0.16449E-03
 mylbfgs> Energy and RMS force=    -169.5858658        0.1365415817E-02 after     53 steps, step:  0.30016E-03
 energy increase:    -169.585865811868     to     -169.585865136841     decreasing step to  0.42650248E-04
 mylbfgs> Energy and RMS force=    -169.5858660        0.1125179795E-02 after     54 steps, step:  0.42650E-04
 mylbfgs> Energy and RMS force=    -169.5858668        0.7964395400E-03 after     55 steps, step:  0.26683E-03
 mylbfgs> Energy and RMS force=    -169.5858672        0.1267576961E-02 after     56 steps, step:  0.14490E-03
 mylbfgs> Energy and RMS force=    -169.5858676        0.6842824470E-03 after     57 steps, step:  0.15249E-03
 mylbfgs> Energy and RMS force=    -169.5858680        0.6711181953E-03 after     58 steps, step:  0.11688E-03
 mylbfgs> Energy and RMS force=    -169.5858682        0.1423424058E-02 after     59 steps, step:  0.21621E-03
 mylbfgs> Energy and RMS force=    -169.5858685        0.5850385158E-03 after     60 steps, step:  0.56183E-04
 mylbfgs> Energy and RMS force=    -169.5858686        0.4266992323E-03 after     61 steps, step:  0.47782E-04
 mylbfgs> Energy and RMS force=    -169.5858688        0.4638237814E-03 after     62 steps, step:  0.73481E-04
 mylbfgs> Energy and RMS force=    -169.5858688        0.1069417695E-02 after     63 steps, step:  0.12213E-03
 mylbfgs> Energy and RMS force=    -169.5858689        0.3596778968E-03 after     64 steps, step:  0.24137E-04
 mylbfgs> Energy and RMS force=    -169.5858690        0.3010772840E-03 after     65 steps, step:  0.27557E-04
 mylbfgs> Energy and RMS force=    -169.5858690        0.4529376783E-03 after     66 steps, step:  0.81201E-04
 mylbfgs> Energy and RMS force=    -169.5858692        0.6037803038E-03 after     67 steps, step:  0.13277E-03
 mylbfgs> Energy and RMS force=    -169.5858692        0.1478459234E-02 after     68 steps, step:  0.32051E-03
 mylbfgs> Energy and RMS force=    -169.5858694        0.3834272750E-03 after     69 steps, step:  0.35502E-04
 mylbfgs> Energy and RMS force=    -169.5858695        0.3015823229E-03 after     70 steps, step:  0.18418E-04
 mylbfgs> Energy and RMS force=    -169.5858695        0.3089419508E-03 after     71 steps, step:  0.59907E-04
 energy increase:    -169.585869529838     to     -169.585869489291     decreasing step to  0.12597600E-04
 mylbfgs> Energy and RMS force=    -169.5858695        0.2629394114E-03 after     72 steps, step:  0.12598E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.2271169786E-03 after     73 steps, step:  0.87015E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.2338326486E-03 after     74 steps, step:  0.51689E-04
 energy increase:    -169.585869609269     to     -169.585869603551     decreasing step to  0.44617235E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.1740612822E-03 after     75 steps, step:  0.44617E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.1109760292E-03 after     76 steps, step:  0.20917E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.1028459991E-03 after     77 steps, step:  0.96176E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.1026784494E-03 after     78 steps, step:  0.18446E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.1617720782E-03 after     79 steps, step:  0.15802E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.7676024742E-04 after     80 steps, step:  0.64454E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.5228933139E-04 after     81 steps, step:  0.81200E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.5142900011E-04 after     82 steps, step:  0.57792E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.1163575004E-03 after     83 steps, step:  0.13303E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.2475689263E-04 after     84 steps, step:  0.32842E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1915977214E-04 after     85 steps, step:  0.13866E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2585821833E-04 after     86 steps, step:  0.39028E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.5679401614E-04 after     87 steps, step:  0.55348E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1501369298E-04 after     88 steps, step:  0.14317E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1031914513E-04 after     89 steps, step:  0.10139E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.9456444473E-05 after     90 steps, step:  0.21010E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.4548406863E-04 after     91 steps, step:  0.24495E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.8655270251E-05 after     92 steps, step:  0.79035E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.5487061036E-05 after     93 steps, step:  0.35128E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.6506107250E-05 after     94 steps, step:  0.13592E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.7949923217E-05 after     95 steps, step:  0.10438E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1290387265E-04 after     96 steps, step:  0.26444E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.5454513526E-05 after     97 steps, step:  0.37862E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.5896821339E-05 after     98 steps, step:  0.34447E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.7437257902E-05 after     99 steps, step:  0.13072E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2863926296E-04 after    100 steps, step:  0.34965E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.7142219307E-05 after    101 steps, step:  0.42057E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.4525221658E-05 after    102 steps, step:  0.71925E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.4626025146E-05 after    103 steps, step:  0.18813E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.8762686134E-05 after    104 steps, step:  0.14775E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.3119034682E-05 after    105 steps, step:  0.10435E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2854379991E-05 after    106 steps, step:  0.27671E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.3846254871E-05 after    107 steps, step:  0.55026E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.5247147789E-05 after    108 steps, step:  0.76987E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2564655326E-05 after    109 steps, step:  0.32740E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2061684154E-05 after    110 steps, step:  0.46208E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2396284609E-05 after    111 steps, step:  0.30239E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1828759173E-05 after    112 steps, step:  0.50430E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2569914665E-05 after    113 steps, step:  0.23399E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1199458627E-05 after    114 steps, step:  0.69256E-07
 mylbfgs> Energy and RMS force=    -169.5858697        0.8906780960E-06 after    115 steps, step:  0.85304E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0021080552
 mylbfgs> Final energy is   -169.58586965128157    
 Minus side of path:                     116 steps. Energy=    -169.5858697       time=       0.01
 path> number of entries in EofS file=   238
 Frames will be dumped to points.path.xyz with probability     0.1667/    0.1739 steps on the plus/minus sides
 Transition state will be frame number     23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5915621 0.29536         -169.2962055 0.28966         -169.5858697   1.746   1.057   3.130  12.139
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.591562075596016 RMS=        0.000000895222183
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
        Known (#17)                                             *NEW* (Placed in 18)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281570 RMS=        0.000000890678096
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.194121176     for      1 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678096
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.666136909     for      2 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678095
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.214885866     for      3 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678094
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.414497260     for      4 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678094
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.784312697     for      5 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678093
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.005681675     for      6 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678091
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.767914849     for      7 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281570 RMS=        0.000000890678091
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.345333977     for      8 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678091
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.927389533     for      9 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.406939661     for     10 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.387272017     for     11 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281484 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.344599114     for     12 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.968538212     for     13 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.004414137     for     14 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281541 RMS=        0.000000890678089
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.404064973     for     15 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281513 RMS=        0.000000890678091
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.220043127     for     16 and     18
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651281570 RMS=        0.000000890678090
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.056961153     for     17 and     18
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 16 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.295521E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -167.737145291241        -167.745971761515        -167.759477329768       -0.223320385262014E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.759477329782        -167.769817334275       -0.326720430332443E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.769817334284        -167.776499253760       -0.393539625185895E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.776499253766        -167.780592903627       -0.434476123851937E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.780592903630        -167.783068462366       -0.459231711241443E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.783068462368        -167.784567101315       -0.474218100735584E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.784567101316        -167.785478709265       -0.483334180233896E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.785478709266        -167.786035894013       -0.488906027717917E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.786035894014        -167.786377722439       -0.492324311974812E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.786377722440        -167.786587980355       -0.494426891131923E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.786587980355        -167.786717534713       -0.495722434714878E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.786717534713        -167.786797451820       -0.496521605789439E-01
 path> golden section + pushoff, energy, delta, step:     -167.786797451820       -0.496521605789439E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7868221        0.2426468559     after      0 steps
 energy increase:    -167.786822123915     to     -166.249456889580     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.7985770        0.1751725690     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.8038304        0.1025715252     after      2 steps, step:  0.44672E-02
 mylbfgs> Energy and RMS force=    -167.8088883        0.9670554649E-01 after      3 steps, step:  0.78327E-02
 mylbfgs> Energy and RMS force=    -167.8143640        0.1250928867     after      4 steps, step:  0.10493E-01
 mylbfgs> Energy and RMS force=    -167.8271292        0.2282485249     after      5 steps, step:  0.33146E-01
 mylbfgs> Energy and RMS force=    -167.8491627        0.2860524627     after      6 steps, step:  0.53264E-01
 mylbfgs> Energy and RMS force=    -167.8528670        0.3968918444     after      7 steps, step:  0.91318E-01
 energy increase:    -167.852866952314     to     -167.845281327979     decreasing step to  0.41274108E-02
 mylbfgs> Energy and RMS force=    -167.8636175        0.3501080193     after      8 steps, step:  0.41274E-02
 mylbfgs> Energy and RMS force=    -167.9106570        0.1803398494     after      9 steps, step:  0.30362E-01
 energy increase:    -167.910657049880     to     -167.904669765282     decreasing step to  0.26056816E-02
 mylbfgs> Energy and RMS force=    -167.9143851        0.1479018893     after     10 steps, step:  0.26057E-02
 mylbfgs> Energy and RMS force=    -167.9273371        0.1299605750     after     11 steps, step:  0.16556E-01
 mylbfgs> Energy and RMS force=    -167.9324188        0.1332053477     after     12 steps, step:  0.11730E-01
 mylbfgs> Energy and RMS force=    -167.9364048        0.9590696112E-01 after     13 steps, step:  0.14785E-01
 mylbfgs> Energy and RMS force=    -167.9382852        0.5689917722E-01 after     14 steps, step:  0.38096E-02
 mylbfgs> Energy and RMS force=    -167.9398338        0.5089069282E-01 after     15 steps, step:  0.56908E-02
 mylbfgs> Energy and RMS force=    -167.9413519        0.5962940590E-01 after     16 steps, step:  0.70425E-02
 mylbfgs> Energy and RMS force=    -167.9429014        0.7003631378E-01 after     17 steps, step:  0.13925E-01
 mylbfgs> Energy and RMS force=    -167.9438984        0.4845366732E-01 after     18 steps, step:  0.53218E-02
 mylbfgs> Energy and RMS force=    -167.9446504        0.4561281285E-01 after     19 steps, step:  0.35447E-02
 mylbfgs> Energy and RMS force=    -167.9462979        0.5947671366E-01 after     20 steps, step:  0.11059E-01
 mylbfgs> Energy and RMS force=    -167.9473563        0.1507575941     after     21 steps, step:  0.24510E-01
 mylbfgs> Energy and RMS force=    -167.9498289        0.7138896095E-01 after     22 steps, step:  0.44646E-02
 mylbfgs> Energy and RMS force=    -167.9523611        0.6247437909E-01 after     23 steps, step:  0.14395E-01
 mylbfgs> Energy and RMS force=    -167.9550092        0.8439826343E-01 after     24 steps, step:  0.24629E-01
 mylbfgs> Energy and RMS force=    -167.9622725        0.1352392547     after     25 steps, step:  0.66454E-01
 mylbfgs> Energy and RMS force=    -167.9728314        0.1883404163     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.9767191        0.2853115157     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.9910610        0.2476669399     after     28 steps, step:  0.12294E-01
 mylbfgs> Energy and RMS force=    -168.0159493        0.2524172733     after     29 steps, step:  0.54106E-01
 mylbfgs> Energy and RMS force=    -168.0496582        0.3165577636     after     30 steps, step:  0.10000    
 energy increase:    -168.049658187336     to     -168.000294099234     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.0640617        0.2766851612     after     31 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.1067040        0.2493146647     after     32 steps, step:  0.52990E-01
 energy increase:    -168.106704011084     to     -168.096218107777     decreasing step to  0.32941755E-02
 mylbfgs> Energy and RMS force=    -168.1119532        0.2147793524     after     33 steps, step:  0.32942E-02
 mylbfgs> Energy and RMS force=    -168.1327462        0.1609041900     after     34 steps, step:  0.23874E-01
 mylbfgs> Energy and RMS force=    -168.1433416        0.1236072537     after     35 steps, step:  0.13269E-01
 mylbfgs> Energy and RMS force=    -168.1490898        0.2376070857     after     36 steps, step:  0.21348E-01
 mylbfgs> Energy and RMS force=    -168.1559947        0.1058984706     after     37 steps, step:  0.68112E-02
 mylbfgs> Energy and RMS force=    -168.1597710        0.8160151269E-01 after     38 steps, step:  0.85940E-02
 mylbfgs> Energy and RMS force=    -168.1637443        0.8991711407E-01 after     39 steps, step:  0.13482E-01
 mylbfgs> Energy and RMS force=    -168.1641748        0.2827667532     after     40 steps, step:  0.26908E-01
 mylbfgs> Energy and RMS force=    -168.1708803        0.8973789741E-01 after     41 steps, step:  0.36628E-02
 mylbfgs> Energy and RMS force=    -168.1732847        0.6229800523E-01 after     42 steps, step:  0.50956E-02
 mylbfgs> Energy and RMS force=    -168.1767060        0.9030991983E-01 after     43 steps, step:  0.13455E-01
 mylbfgs> Energy and RMS force=    -168.1819665        0.1202288929     after     44 steps, step:  0.20500E-01
 mylbfgs> Energy and RMS force=    -168.1879831        0.2498062651     after     45 steps, step:  0.58216E-01
 mylbfgs> Energy and RMS force=    -168.1970820        0.1317909151     after     46 steps, step:  0.19206E-01
 mylbfgs> Energy and RMS force=    -168.2032861        0.1212748794     after     47 steps, step:  0.84640E-02
 mylbfgs> Energy and RMS force=    -168.2125806        0.1549201468     after     48 steps, step:  0.41385E-01
 mylbfgs> Energy and RMS force=    -168.2145554        0.3219521693     after     49 steps, step:  0.50249E-01
 mylbfgs> Energy and RMS force=    -168.2247650        0.1247675819     after     50 steps, step:  0.83744E-02
 mylbfgs> Energy and RMS force=    -168.2306023        0.9060301873E-01 after     51 steps, step:  0.12404E-01
 mylbfgs> Energy and RMS force=    -168.2386009        0.1339720923     after     52 steps, step:  0.32703E-01
 mylbfgs> Energy and RMS force=    -168.2507395        0.1975232930     after     53 steps, step:  0.48870E-01
 mylbfgs> Energy and RMS force=    -168.2645437        0.2896314769     after     54 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.2899317        0.1988178292     after     55 steps, step:  0.32270E-01
 mylbfgs> Energy and RMS force=    -168.3260021        0.2714784109     after     56 steps, step:  0.84403E-01
 mylbfgs> Energy and RMS force=    -168.3665075        0.3606476363     after     57 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.4181204        0.3894422730     after     58 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.4614269        0.6215381963     after     59 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.5145931        0.5870364661     after     60 steps, step:  0.61996E-01
 mylbfgs> Energy and RMS force=    -168.6006361        0.6930415351     after     61 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.6891739        0.4117644268     after     62 steps, step:  0.39504E-01
 mylbfgs> Energy and RMS force=    -168.7565697        0.4588725201     after     63 steps, step:  0.75493E-01
 mylbfgs> Energy and RMS force=    -168.8436660        0.4324105637     after     64 steps, step:  0.64234E-01
 mylbfgs> Energy and RMS force=    -168.9197509        0.4159857862     after     65 steps, step:  0.63534E-01
 mylbfgs> Energy and RMS force=    -168.9882335        0.3916668518     after     66 steps, step:  0.55352E-01
 mylbfgs> Energy and RMS force=    -169.0363805        0.4001205600     after     67 steps, step:  0.52684E-01
 mylbfgs> Energy and RMS force=    -169.0796252        0.2700694482     after     68 steps, step:  0.27963E-01
 mylbfgs> Energy and RMS force=    -169.1197489        0.2436403801     after     69 steps, step:  0.34668E-01
 mylbfgs> Energy and RMS force=    -169.1491444        0.4679041090     after     70 steps, step:  0.58134E-01
 mylbfgs> Energy and RMS force=    -169.1819366        0.2128500035     after     71 steps, step:  0.19182E-01
 mylbfgs> Energy and RMS force=    -169.2010188        0.1986647523     after     72 steps, step:  0.19047E-01
 mylbfgs> Energy and RMS force=    -169.2239410        0.2208092034     after     73 steps, step:  0.30472E-01
 mylbfgs> Energy and RMS force=    -169.2445505        0.5883005941     after     74 steps, step:  0.91685E-01
 mylbfgs> Energy and RMS force=    -169.2853878        0.2336312552     after     75 steps, step:  0.24411E-01
 mylbfgs> Energy and RMS force=    -169.3083996        0.2070685513     after     76 steps, step:  0.20404E-01
 mylbfgs> Energy and RMS force=    -169.3371079        0.2751595159     after     77 steps, step:  0.47289E-01
 mylbfgs> Energy and RMS force=    -169.3746973        0.5153545519     after     78 steps, step:  0.70052E-01
 mylbfgs> Energy and RMS force=    -169.4173877        0.3574808432     after     79 steps, step:  0.58085E-01
 mylbfgs> Energy and RMS force=    -169.4532452        0.2458986531     after     80 steps, step:  0.23611E-01
 mylbfgs> Energy and RMS force=    -169.4786821        0.2159416262     after     81 steps, step:  0.31647E-01
 mylbfgs> Energy and RMS force=    -169.5034522        0.3790596633     after     82 steps, step:  0.53070E-01
 mylbfgs> Energy and RMS force=    -169.5188050        0.2594345250     after     83 steps, step:  0.16301E-01
 mylbfgs> Energy and RMS force=    -169.5264277        0.1095011862     after     84 steps, step:  0.81044E-02
 mylbfgs> Energy and RMS force=    -169.5302506        0.9314187490E-01 after     85 steps, step:  0.52817E-02
 mylbfgs> Energy and RMS force=    -169.5386088        0.1173363581     after     86 steps, step:  0.19992E-01
 mylbfgs> Energy and RMS force=    -169.5438557        0.1637164819     after     87 steps, step:  0.21937E-01
 mylbfgs> Energy and RMS force=    -169.5489007        0.8506324451E-01 after     88 steps, step:  0.19649E-01
 mylbfgs> Energy and RMS force=    -169.5516171        0.7187930513E-01 after     89 steps, step:  0.80109E-02
 mylbfgs> Energy and RMS force=    -169.5556826        0.8758821708E-01 after     90 steps, step:  0.19947E-01
 mylbfgs> Energy and RMS force=    -169.5585670        0.1736801649     after     91 steps, step:  0.26389E-01
 mylbfgs> Energy and RMS force=    -169.5624385        0.9362341408E-01 after     92 steps, step:  0.77711E-02
 mylbfgs> Energy and RMS force=    -169.5664347        0.7266501273E-01 after     93 steps, step:  0.16845E-01
 mylbfgs> Energy and RMS force=    -169.5688831        0.8052874507E-01 after     94 steps, step:  0.12242E-01
 mylbfgs> Energy and RMS force=    -169.5721259        0.2144877681     after     95 steps, step:  0.46095E-01
 mylbfgs> Energy and RMS force=    -169.5777605        0.7601139450E-01 after     96 steps, step:  0.97961E-02
 mylbfgs> Energy and RMS force=    -169.5802637        0.6093846722E-01 after     97 steps, step:  0.52757E-02
 mylbfgs> Energy and RMS force=    -169.5827792        0.6298923252E-01 after     98 steps, step:  0.17040E-01
 energy increase:    -169.582779178210     to     -169.580282218786     decreasing step to  0.19028129E-02
 mylbfgs> Energy and RMS force=    -169.5831793        0.4840632005E-01 after     99 steps, step:  0.19028E-02
 mylbfgs> Energy and RMS force=    -169.5841048        0.3273539173E-01 after    100 steps, step:  0.94709E-02
 mylbfgs> Energy and RMS force=    -169.5845657        0.2972543876E-01 after    101 steps, step:  0.43330E-02
 energy increase:    -169.584565685640     to     -169.584399306041     decreasing step to  0.65095403E-03
 mylbfgs> Energy and RMS force=    -169.5846894        0.2429595912E-01 after    102 steps, step:  0.65095E-03
 mylbfgs> Energy and RMS force=    -169.5851538        0.2090506143E-01 after    103 steps, step:  0.43420E-02
 mylbfgs> Energy and RMS force=    -169.5854062        0.2293324975E-01 after    104 steps, step:  0.29475E-02
 mylbfgs> Energy and RMS force=    -169.5855460        0.3338401471E-01 after    105 steps, step:  0.44355E-02
 mylbfgs> Energy and RMS force=    -169.5856812        0.9905958167E-02 after    106 steps, step:  0.90800E-03
 mylbfgs> Energy and RMS force=    -169.5857089        0.8582746729E-02 after    107 steps, step:  0.41267E-03
 mylbfgs> Energy and RMS force=    -169.5857556        0.8435584692E-02 after    108 steps, step:  0.10619E-02
 energy increase:    -169.585755633125     to     -169.585745286017     decreasing step to  0.15847290E-03
 mylbfgs> Energy and RMS force=    -169.5857627        0.7319881308E-02 after    109 steps, step:  0.15847E-03
 mylbfgs> Energy and RMS force=    -169.5857934        0.5410826317E-02 after    110 steps, step:  0.12540E-02
 mylbfgs> Energy and RMS force=    -169.5858085        0.5916633699E-02 after    111 steps, step:  0.90457E-03
 energy increase:    -169.585808519911     to     -169.585808466695     decreasing step to  0.12836201E-03
 mylbfgs> Energy and RMS force=    -169.5858123        0.4543198235E-02 after    112 steps, step:  0.12836E-03
 mylbfgs> Energy and RMS force=    -169.5858253        0.3602787054E-02 after    113 steps, step:  0.80740E-03
 mylbfgs> Energy and RMS force=    -169.5858318        0.3706292416E-02 after    114 steps, step:  0.47914E-03
 mylbfgs> Energy and RMS force=    -169.5858411        0.4185845529E-02 after    115 steps, step:  0.97578E-03
 mylbfgs> Energy and RMS force=    -169.5858472        0.3716444197E-02 after    116 steps, step:  0.39572E-03
 mylbfgs> Energy and RMS force=    -169.5858511        0.2667073431E-02 after    117 steps, step:  0.25007E-03
 mylbfgs> Energy and RMS force=    -169.5858546        0.2362000345E-02 after    118 steps, step:  0.45776E-03
 mylbfgs> Energy and RMS force=    -169.5858566        0.2715831850E-02 after    119 steps, step:  0.39789E-03
 mylbfgs> Energy and RMS force=    -169.5858579        0.1591188945E-02 after    120 steps, step:  0.13301E-03
 mylbfgs> Energy and RMS force=    -169.5858588        0.1199866922E-02 after    121 steps, step:  0.18854E-03
 mylbfgs> Energy and RMS force=    -169.5858594        0.1275641440E-02 after    122 steps, step:  0.13033E-03
 mylbfgs> Energy and RMS force=    -169.5858608        0.1343864831E-02 after    123 steps, step:  0.33074E-03
 mylbfgs> Energy and RMS force=    -169.5858610        0.4703029128E-02 after    124 steps, step:  0.63781E-03
 mylbfgs> Energy and RMS force=    -169.5858632        0.1570976112E-02 after    125 steps, step:  0.75518E-04
 mylbfgs> Energy and RMS force=    -169.5858640        0.1153810409E-02 after    126 steps, step:  0.99134E-04
 mylbfgs> Energy and RMS force=    -169.5858650        0.1420896661E-02 after    127 steps, step:  0.26932E-03
 mylbfgs> Energy and RMS force=    -169.5858661        0.2697132399E-02 after    128 steps, step:  0.43560E-03
 mylbfgs> Energy and RMS force=    -169.5858672        0.1224448882E-02 after    129 steps, step:  0.35550E-03
 mylbfgs> Energy and RMS force=    -169.5858676        0.9327782368E-03 after    130 steps, step:  0.85056E-04
 mylbfgs> Energy and RMS force=    -169.5858683        0.9670686077E-03 after    131 steps, step:  0.23658E-03
 energy increase:    -169.585868291963     to     -169.585868284184     decreasing step to  0.36282385E-04
 mylbfgs> Energy and RMS force=    -169.5858684        0.8158430369E-03 after    132 steps, step:  0.36282E-04
 mylbfgs> Energy and RMS force=    -169.5858690        0.8372529838E-03 after    133 steps, step:  0.28779E-03
 mylbfgs> Energy and RMS force=    -169.5858693        0.7181562137E-03 after    134 steps, step:  0.18123E-03
 energy increase:    -169.585869317705     to     -169.585869203953     decreasing step to  0.21575493E-04
 mylbfgs> Energy and RMS force=    -169.5858694        0.5751408353E-03 after    135 steps, step:  0.21575E-04
 mylbfgs> Energy and RMS force=    -169.5858695        0.3118163772E-03 after    136 steps, step:  0.10920E-03
 mylbfgs> Energy and RMS force=    -169.5858696        0.3492175547E-03 after    137 steps, step:  0.36574E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.3226618767E-03 after    138 steps, step:  0.39776E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.1466843824E-03 after    139 steps, step:  0.11520E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.1206309949E-03 after    140 steps, step:  0.78438E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.1248269647E-03 after    141 steps, step:  0.13754E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.2591660232E-03 after    142 steps, step:  0.21374E-04
 mylbfgs> Energy and RMS force=    -169.5858696        0.6462562287E-04 after    143 steps, step:  0.49318E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.4327930834E-04 after    144 steps, step:  0.37837E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.4912739811E-04 after    145 steps, step:  0.76395E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.8990309166E-04 after    146 steps, step:  0.88453E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.3555995847E-04 after    147 steps, step:  0.36780E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.3172510828E-04 after    148 steps, step:  0.23689E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.3698041466E-04 after    149 steps, step:  0.43938E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.6105583829E-04 after    150 steps, step:  0.61429E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.2597814251E-04 after    151 steps, step:  0.33889E-05
 mylbfgs> Energy and RMS force=    -169.5858696        0.2132927808E-04 after    152 steps, step:  0.15773E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2336799865E-04 after    153 steps, step:  0.35644E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.3928519598E-04 after    154 steps, step:  0.41240E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1544598567E-04 after    155 steps, step:  0.22083E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1173948419E-04 after    156 steps, step:  0.50901E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1313216808E-04 after    157 steps, step:  0.15298E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1437543121E-04 after    158 steps, step:  0.24746E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.3848381295E-04 after    159 steps, step:  0.53375E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1084506868E-04 after    160 steps, step:  0.66122E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.8669596667E-05 after    161 steps, step:  0.54026E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1151323112E-04 after    162 steps, step:  0.26809E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.3073576688E-04 after    163 steps, step:  0.44684E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.1082199431E-04 after    164 steps, step:  0.80644E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.6750918176E-05 after    165 steps, step:  0.10029E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.7616390028E-05 after    166 steps, step:  0.15932E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.7764473120E-05 after    167 steps, step:  0.19790E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2023971033E-04 after    168 steps, step:  0.32819E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.5619448236E-05 after    169 steps, step:  0.47789E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.4547476827E-05 after    170 steps, step:  0.48827E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.5248530128E-05 after    171 steps, step:  0.12479E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.2202400552E-04 after    172 steps, step:  0.16173E-05
 mylbfgs> Energy and RMS force=    -169.5858697        0.3801060197E-05 after    173 steps, step:  0.56692E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2745606878E-05 after    174 steps, step:  0.21737E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2325879055E-05 after    175 steps, step:  0.90606E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.4347730572E-05 after    176 steps, step:  0.54791E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1348155758E-05 after    177 steps, step:  0.32125E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1109341365E-05 after    178 steps, step:  0.10620E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.1250060870E-05 after    179 steps, step:  0.16670E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.2029265662E-05 after    180 steps, step:  0.20773E-06
 mylbfgs> Energy and RMS force=    -169.5858697        0.7094557084E-06 after    181 steps, step:  0.38786E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029085915
 mylbfgs> Final energy is   -169.58586965128308    
 Plus  side of path:                     182 steps. Energy=    -169.5858697       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -167.737145291241        -167.744823816558        -167.754873703841       -0.177284125994674E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.754873703851        -167.761553016008       -0.244077247664620E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.761553016014        -167.765393943917       -0.282486526753587E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.765393943920        -167.767536542515       -0.303912512737270E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.767536542517        -167.768742291236       -0.315969999947754E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.768742291237        -167.769434942063       -0.322896508214967E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.769434942064        -167.769841206048       -0.326959148067942E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.769841206049        -167.770083541183       -0.329382499419921E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.770083541184        -167.770229871665       -0.330845804239459E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.770229871666        -167.770318971203       -0.331736799619762E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.770318971203        -167.770373521272       -0.332282300301188E-01
path> energy at ts, C and D and diff=    -167.737145291241        -167.770373521272        -167.770407036485       -0.332617452435215E-01
 path> golden section - pushoff, energy, delta, step:     -167.770407036485       -0.332617452435215E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.7704174        0.2502354499     after      0 steps
 energy increase:    -167.770417362460     to     -166.174157501849     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.7825618        0.1577462827     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.7869836        0.8934474813E-01 after      2 steps, step:  0.40702E-02
 mylbfgs> Energy and RMS force=    -167.7907189        0.7441606809E-01 after      3 steps, step:  0.66766E-02
 mylbfgs> Energy and RMS force=    -167.7939138        0.8981179023E-01 after      4 steps, step:  0.74988E-02
 mylbfgs> Energy and RMS force=    -167.8005717        0.1554138784     after      5 steps, step:  0.22066E-01
 mylbfgs> Energy and RMS force=    -167.8126438        0.1836461253     after      6 steps, step:  0.32274E-01
 mylbfgs> Energy and RMS force=    -167.8606136        0.3736436717     after      7 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.1420871980     reversing step
 mylbfgs> Energy and RMS force=    -167.9254390        0.6039150405     after      8 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.9717615999E-01 reversing step
 mylbfgs> Energy and RMS force=    -167.9709194        0.9034568579     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.0215748        0.9879234857     after     10 steps, step:  0.88735E-01
 mylbfgs> Energy and RMS force=    -168.1272553         1.187984325     after     11 steps, step:  0.46981E-01
 mylbfgs> Energy and RMS force=    -168.2722625        0.6705385927     after     12 steps, step:  0.30309E-01
 mylbfgs> Energy and RMS force=    -168.3742928        0.6203043949     after     13 steps, step:  0.36988E-01
 mylbfgs> Energy and RMS force=    -168.4926422        0.8082832726     after     14 steps, step:  0.63562E-01
 mylbfgs> Energy and RMS force=    -168.5677545        0.5111935884     after     15 steps, step:  0.25416E-01
 mylbfgs> Energy and RMS force=    -168.5981779        0.2978139495     after     16 steps, step:  0.88607E-02
 mylbfgs> Energy and RMS force=    -168.6419970        0.3033870602     after     17 steps, step:  0.24163E-01
 mylbfgs> Energy and RMS force=    -168.6930492        0.3705841093     after     18 steps, step:  0.43471E-01
 mylbfgs> Energy and RMS force=    -168.7477831        0.4426166993     after     19 steps, step:  0.60127E-01
 energy increase:    -168.747783100769     to     -168.740186068847     decreasing step to  0.78471800E-02
 mylbfgs> Energy and RMS force=    -168.7586261        0.3797016878     after     20 steps, step:  0.78472E-02
 mylbfgs> Energy and RMS force=    -168.8066243        0.2274839239     after     21 steps, step:  0.48692E-01
 mylbfgs> Energy and RMS force=    -168.8298598        0.2472341390     after     22 steps, step:  0.27075E-01
 mylbfgs> Energy and RMS force=    -168.8320985        0.7882901870     after     23 steps, step:  0.75910E-01
 mylbfgs> Energy and RMS force=    -168.8846679        0.1920715578     after     24 steps, step:  0.11585E-01
 mylbfgs> Energy and RMS force=    -168.8927955        0.1326577309     after     25 steps, step:  0.72078E-02
 mylbfgs> Energy and RMS force=    -168.9053927        0.1586590523     after     26 steps, step:  0.17459E-01
 mylbfgs> Energy and RMS force=    -168.9250977        0.2302368892     after     27 steps, step:  0.28512E-01
 mylbfgs> Energy and RMS force=    -168.9531650        0.2576065170     after     28 steps, step:  0.63406E-01
 mylbfgs> Energy and RMS force=    -168.9855357        0.2835071437     after     29 steps, step:  0.58867E-01
 mylbfgs> Energy and RMS force=    -169.0290630        0.3025375455     after     30 steps, step:  0.72291E-01
 mylbfgs> Energy and RMS force=    -169.0705553        0.4558001503     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.1186769        0.3481108589     after     32 steps, step:  0.77891E-01
 mylbfgs> Energy and RMS force=    -169.1530901        0.2536499716     after     33 steps, step:  0.21067E-01
 mylbfgs> Energy and RMS force=    -169.1904936        0.2703133240     after     34 steps, step:  0.47142E-01
 mylbfgs> Energy and RMS force=    -169.2106698        0.4136769624     after     35 steps, step:  0.34478E-01
 mylbfgs> Energy and RMS force=    -169.2340584        0.1705259544     after     36 steps, step:  0.11974E-01
 mylbfgs> Energy and RMS force=    -169.2441536        0.1572840499     after     37 steps, step:  0.11737E-01
 mylbfgs> Energy and RMS force=    -169.2584700        0.1745150846     after     38 steps, step:  0.24594E-01
 mylbfgs> Energy and RMS force=    -169.2644505        0.3754283254     after     39 steps, step:  0.43144E-01
 mylbfgs> Energy and RMS force=    -169.2784021        0.1160884070     after     40 steps, step:  0.67065E-02
 mylbfgs> Energy and RMS force=    -169.2826821        0.9497049712E-01 after     41 steps, step:  0.52646E-02
 mylbfgs> Energy and RMS force=    -169.2891848        0.1058082862     after     42 steps, step:  0.15608E-01
 mylbfgs> Energy and RMS force=    -169.2930797        0.2602087133     after     43 steps, step:  0.28539E-01
 mylbfgs> Energy and RMS force=    -169.3002644        0.9906226928E-01 after     44 steps, step:  0.95628E-02
 mylbfgs> Energy and RMS force=    -169.3037637        0.7087966357E-01 after     45 steps, step:  0.94698E-02
 mylbfgs> Energy and RMS force=    -169.3065931        0.7547717659E-01 after     46 steps, step:  0.11902E-01
 mylbfgs> Energy and RMS force=    -169.3083614        0.1647620959     after     47 steps, step:  0.16503E-01
 mylbfgs> Energy and RMS force=    -169.3110072        0.5464237067E-01 after     48 steps, step:  0.56373E-02
 mylbfgs> Energy and RMS force=    -169.3116144        0.3905548428E-01 after     49 steps, step:  0.25379E-02
 mylbfgs> Energy and RMS force=    -169.3125828        0.3552051435E-01 after     50 steps, step:  0.45484E-02
 mylbfgs> Energy and RMS force=    -169.3134207        0.5974339440E-01 after     51 steps, step:  0.80307E-02
 mylbfgs> Energy and RMS force=    -169.3138462        0.3543329294E-01 after     52 steps, step:  0.48462E-02
 mylbfgs> Energy and RMS force=    -169.3140347        0.1843159878E-01 after     53 steps, step:  0.10635E-02
 mylbfgs> Energy and RMS force=    -169.3141896        0.1550208517E-01 after     54 steps, step:  0.14976E-02
 mylbfgs> Energy and RMS force=    -169.3143916        0.2089951516E-01 after     55 steps, step:  0.32551E-02
 mylbfgs> Energy and RMS force=    -169.3145261        0.3747528431E-01 after     56 steps, step:  0.57285E-02
 mylbfgs> Energy and RMS force=    -169.3147245        0.1636510158E-01 after     57 steps, step:  0.12680E-02
 mylbfgs> Energy and RMS force=    -169.3148438        0.1258802719E-01 after     58 steps, step:  0.18502E-02
 mylbfgs> Energy and RMS force=    -169.3149372        0.1348067544E-01 after     59 steps, step:  0.24550E-02
 energy increase:    -169.314937207539     to     -169.314886150499     decreasing step to  0.46880104E-03
 mylbfgs> Energy and RMS force=    -169.3149612        0.1131924712E-01 after     60 steps, step:  0.46880E-03
 mylbfgs> Energy and RMS force=    -169.3150606        0.9885971832E-02 after     61 steps, step:  0.32317E-02
 mylbfgs> Energy and RMS force=    -169.3151121        0.1395359408E-01 after     62 steps, step:  0.23259E-02
 mylbfgs> Energy and RMS force=    -169.3151534        0.9448879103E-02 after     63 steps, step:  0.13646E-02
 mylbfgs> Energy and RMS force=    -169.3151703        0.5668894576E-02 after     64 steps, step:  0.56789E-03
 mylbfgs> Energy and RMS force=    -169.3151866        0.4955821869E-02 after     65 steps, step:  0.75374E-03
 mylbfgs> Energy and RMS force=    -169.3152009        0.6204642665E-02 after     66 steps, step:  0.80297E-03
 mylbfgs> Energy and RMS force=    -169.3152067        0.8328804972E-02 after     67 steps, step:  0.10027E-02
 mylbfgs> Energy and RMS force=    -169.3152142        0.2374049418E-02 after     68 steps, step:  0.28262E-03
 mylbfgs> Energy and RMS force=    -169.3152157        0.2004562471E-02 after     69 steps, step:  0.16282E-03
 mylbfgs> Energy and RMS force=    -169.3152188        0.2133613852E-02 after     70 steps, step:  0.37642E-03
 mylbfgs> Energy and RMS force=    -169.3152195        0.6941900648E-02 after     71 steps, step:  0.73628E-03
 mylbfgs> Energy and RMS force=    -169.3152239        0.2156353141E-02 after     72 steps, step:  0.11086E-03
 mylbfgs> Energy and RMS force=    -169.3152253        0.1390155048E-02 after     73 steps, step:  0.14684E-03
 mylbfgs> Energy and RMS force=    -169.3152267        0.1445086423E-02 after     74 steps, step:  0.29415E-03
 mylbfgs> Energy and RMS force=    -169.3152280        0.2671623508E-02 after     75 steps, step:  0.32830E-03
 mylbfgs> Energy and RMS force=    -169.3152288        0.1396491086E-02 after     76 steps, step:  0.22550E-03
 mylbfgs> Energy and RMS force=    -169.3152291        0.9154009813E-03 after     77 steps, step:  0.83114E-04
 mylbfgs> Energy and RMS force=    -169.3152297        0.6825435644E-03 after     78 steps, step:  0.11896E-03
 mylbfgs> Energy and RMS force=    -169.3152300        0.1334775061E-02 after     79 steps, step:  0.17800E-03
 mylbfgs> Energy and RMS force=    -169.3152302        0.6907359285E-03 after     80 steps, step:  0.88672E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.2874338334E-03 after     81 steps, step:  0.28918E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.2140973939E-03 after     82 steps, step:  0.20045E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.2069848488E-03 after     83 steps, step:  0.40285E-04
 energy increase:    -169.315230332610     to     -169.315230295270     decreasing step to  0.57514421E-05
 mylbfgs> Energy and RMS force=    -169.3152303        0.1736368623E-03 after     84 steps, step:  0.57514E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1820693911E-03 after     85 steps, step:  0.39916E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.3630780662E-03 after     86 steps, step:  0.39401E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.1261956054E-03 after     87 steps, step:  0.20738E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.1225523164E-03 after     88 steps, step:  0.11590E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.2139487008E-03 after     89 steps, step:  0.33580E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.1525199313E-03 after     90 steps, step:  0.18112E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.6491989167E-04 after     91 steps, step:  0.72673E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.5285914312E-04 after     92 steps, step:  0.64619E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.7153340514E-04 after     93 steps, step:  0.86352E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1415825483E-03 after     94 steps, step:  0.20987E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.7658318644E-04 after     95 steps, step:  0.11756E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.6873616143E-04 after     96 steps, step:  0.10720E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.6839499802E-04 after     97 steps, step:  0.15367E-04
 energy increase:    -169.315230442735     to     -169.315230435830     decreasing step to  0.20811168E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.5127563779E-04 after     98 steps, step:  0.20811E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3824505749E-04 after     99 steps, step:  0.80096E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3810314565E-04 after    100 steps, step:  0.51403E-05
 energy increase:    -169.315230445076     to     -169.315230444529     decreasing step to  0.11577245E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3119673881E-04 after    101 steps, step:  0.11577E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3215690715E-04 after    102 steps, step:  0.78668E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3514860071E-04 after    103 steps, step:  0.65319E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.6685821302E-04 after    104 steps, step:  0.67789E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1281831245E-04 after    105 steps, step:  0.28927E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1075696737E-04 after    106 steps, step:  0.35488E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1020384389E-04 after    107 steps, step:  0.17332E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.2563186454E-04 after    108 steps, step:  0.15459E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.7784674192E-05 after    109 steps, step:  0.32662E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.4664885682E-05 after    110 steps, step:  0.42244E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.6381983506E-05 after    111 steps, step:  0.10140E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.6555478990E-05 after    112 steps, step:  0.10214E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3106079681E-04 after    113 steps, step:  0.24159E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3132153520E-05 after    114 steps, step:  0.10992E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.2546243288E-05 after    115 steps, step:  0.10141E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.2954893155E-05 after    116 steps, step:  0.43850E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.6527336651E-05 after    117 steps, step:  0.52473E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.2323663677E-05 after    118 steps, step:  0.92069E-07
 mylbfgs> Energy and RMS force=    -169.3152304        0.1280733498E-05 after    119 steps, step:  0.16802E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1245978935E-05 after    120 steps, step:  0.22560E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1781629216E-05 after    121 steps, step:  0.23168E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.2210429964E-05 after    122 steps, step:  0.14298E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.7462564511E-06 after    123 steps, step:  0.77794E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016712010
 mylbfgs> Final energy is   -169.31523044745910    
 Minus side of path:                     124 steps. Energy=    -169.3152304       time=       0.01
 path> number of entries in EofS file=   307
 Frames will be dumped to points.path.xyz with probability     0.1105/    0.1626 steps on the plus/minus sides
 Transition state will be frame number     15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5858697  1.8487         -167.7371453  1.5781         -169.3152304   5.447   1.842  16.026   2.371
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.585869651283076 RMS=        0.000000709455708
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
        Known (#18)                                             *NEW* (Placed in 19)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459101 RMS=        0.000000746256451
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.116646826     for      1 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459157 RMS=        0.000000746256432
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.171728895     for      2 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256421
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.297596503     for      3 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459157 RMS=        0.000000746256428
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.480596082     for      4 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256424
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.366257324     for      5 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256421
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.493836922     for      6 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256412
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.149988237     for      7 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459157 RMS=        0.000000746256404
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.796757978     for      8 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459129 RMS=        0.000000746256405
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.055840435     for      9 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256396
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.341383445     for     10 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256392
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.362907238     for     11 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459243 RMS=        0.000000746256393
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.321539699     for     12 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459243 RMS=        0.000000746256397
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.849668619     for     13 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000746256418
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.483591596     for     14 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459214 RMS=        0.000000746256412
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.597694641     for     15 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459243 RMS=        0.000000746256400
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.233379133     for     16 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459271 RMS=        0.000000746256388
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.204026572     for     17 and     19
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459271 RMS=        0.000000746256389
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.839622067     for     18 and     19
 Unconnected minimum 19 found its way to S set.

 >>>>>  Path run for ts 17 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.350044E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.974633381309        -168.983009981786        -168.992024498677       -0.173911173680779E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.992024498685        -168.995964032592       -0.213306512829092E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.995964032594        -168.996774284959       -0.221409036496709E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774284959        -168.996374950429       -0.221409036496425E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996655615818        -168.996774284959       -0.221409036496709E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774284959        -168.996713314326       -0.221409036495004E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996759441685        -168.996774284959       -0.221409036498699E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774284959        -168.996763688018       -0.221409036496709E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996773214080        -168.996774284959       -0.221409036497846E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774284959        -168.996772052399       -0.221409036495004E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774555373        -168.996774284959       -0.221411740635915E-01
path> energy at ts, C and D and diff=    -168.974633381309        -168.996774301672        -168.996774555373       -0.221411740637620E-01
 path> golden section + pushoff, energy, delta, step:     -168.996774555373       -0.221411740637620E-01    0.170509831260592    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9967746        0.1866069233     after      0 steps
 energy increase:    -168.996774568862     to     -167.981813718221     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0050313        0.1636848943     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0086231        0.8466229218E-01 after      2 steps, step:  0.43497E-02
 mylbfgs> Energy and RMS force=    -169.0101295        0.6775265690E-01 after      3 steps, step:  0.25796E-02
 mylbfgs> Energy and RMS force=    -169.0130688        0.6757415596E-01 after      4 steps, step:  0.85069E-02
 mylbfgs> Energy and RMS force=    -169.0146902        0.1280087483     after      5 steps, step:  0.10451E-01
 mylbfgs> Energy and RMS force=    -169.0168940        0.7416586567E-01 after      6 steps, step:  0.47422E-02
 mylbfgs> Energy and RMS force=    -169.0198147        0.7771929757E-01 after      7 steps, step:  0.10565E-01
 mylbfgs> Energy and RMS force=    -169.0231527        0.1144745530     after      8 steps, step:  0.14226E-01
 mylbfgs> Energy and RMS force=    -169.0323290        0.1909904537     after      9 steps, step:  0.45512E-01
 mylbfgs> Energy and RMS force=    -169.0408425        0.3056591868     after     10 steps, step:  0.86987E-01
 mylbfgs> Energy and RMS force=    -169.0567752        0.1861777296     after     11 steps, step:  0.12681E-01
 mylbfgs> Energy and RMS force=    -169.0770943        0.1769422616     after     12 steps, step:  0.29937E-01
 mylbfgs> Energy and RMS force=    -169.0902070        0.2122469934     after     13 steps, step:  0.61182E-01
 energy increase:    -169.090206983844     to     -169.075473868487     decreasing step to  0.40651189E-02
 mylbfgs> Energy and RMS force=    -169.0944063        0.1727999417     after     14 steps, step:  0.40651E-02
 mylbfgs> Energy and RMS force=    -169.1073343        0.1240596255     after     15 steps, step:  0.22218E-01
 mylbfgs> Energy and RMS force=    -169.1169253        0.1851906181     after     16 steps, step:  0.29124E-01
 mylbfgs> Energy and RMS force=    -169.1336965        0.2101580630     after     17 steps, step:  0.48693E-01
 mylbfgs> Energy and RMS force=    -169.1581623        0.2792127421     after     18 steps, step:  0.85121E-01
 mylbfgs> Energy and RMS force=    -169.1742113        0.5048012368     after     19 steps, step:  0.99667E-01
 mylbfgs> Energy and RMS force=    -169.2231306        0.2792606977     after     20 steps, step:  0.34652E-01
 mylbfgs> Energy and RMS force=    -169.2637458        0.2990289979     after     21 steps, step:  0.48687E-01
 mylbfgs> Energy and RMS force=    -169.2939378        0.2428771832     after     22 steps, step:  0.39187E-01
 mylbfgs> Energy and RMS force=    -169.3173285        0.4754039494     after     23 steps, step:  0.68171E-01
 mylbfgs> Energy and RMS force=    -169.3489865        0.2179404584     after     24 steps, step:  0.26685E-01
 mylbfgs> Energy and RMS force=    -169.3636831        0.2028382666     after     25 steps, step:  0.12987E-01
 mylbfgs> Energy and RMS force=    -169.3863812        0.2676088477     after     26 steps, step:  0.37013E-01
 mylbfgs> Energy and RMS force=    -169.4123742        0.2975470020     after     27 steps, step:  0.50735E-01
 mylbfgs> Energy and RMS force=    -169.4377153        0.2168376238     after     28 steps, step:  0.23691E-01
 mylbfgs> Energy and RMS force=    -169.4627590        0.2094401163     after     29 steps, step:  0.30340E-01
 mylbfgs> Energy and RMS force=    -169.4780566        0.2494044444     after     30 steps, step:  0.20949E-01
 mylbfgs> Energy and RMS force=    -169.4931216        0.1896551505     after     31 steps, step:  0.19755E-01
 mylbfgs> Energy and RMS force=    -169.5167218        0.2216138994     after     32 steps, step:  0.43648E-01
 mylbfgs> Energy and RMS force=    -169.5317971        0.3270007590     after     33 steps, step:  0.42432E-01
 mylbfgs> Energy and RMS force=    -169.5485140        0.2287707111     after     34 steps, step:  0.13634E-01
 mylbfgs> Energy and RMS force=    -169.5808355        0.2236104494     after     35 steps, step:  0.55362E-01
 mylbfgs> Energy and RMS force=    -169.5972406        0.3129519853     after     36 steps, step:  0.36599E-01
 mylbfgs> Energy and RMS force=    -169.6193277        0.2200403399     after     37 steps, step:  0.32944E-01
 mylbfgs> Energy and RMS force=    -169.6501142        0.2132619563     after     38 steps, step:  0.52218E-01
 mylbfgs> Energy and RMS force=    -169.6664224        0.3714535131     after     39 steps, step:  0.54447E-01
 mylbfgs> Energy and RMS force=    -169.6897793        0.2266968211     after     40 steps, step:  0.13885E-01
 mylbfgs> Energy and RMS force=    -169.7089966        0.1505966257     after     41 steps, step:  0.21809E-01
 mylbfgs> Energy and RMS force=    -169.7204278        0.1658263668     after     42 steps, step:  0.24656E-01
 mylbfgs> Energy and RMS force=    -169.7276225        0.1716145943     after     43 steps, step:  0.23988E-01
 mylbfgs> Energy and RMS force=    -169.7320726        0.9147472047E-01 after     44 steps, step:  0.57626E-02
 mylbfgs> Energy and RMS force=    -169.7340487        0.6462087187E-01 after     45 steps, step:  0.42980E-02
 mylbfgs> Energy and RMS force=    -169.7360569        0.5787576826E-01 after     46 steps, step:  0.64956E-02
 mylbfgs> Energy and RMS force=    -169.7377653        0.1258835626     after     47 steps, step:  0.15673E-01
 mylbfgs> Energy and RMS force=    -169.7399916        0.5292027468E-01 after     48 steps, step:  0.63245E-02
 mylbfgs> Energy and RMS force=    -169.7407710        0.4070138580E-01 after     49 steps, step:  0.26893E-02
 mylbfgs> Energy and RMS force=    -169.7420288        0.4403499330E-01 after     50 steps, step:  0.80799E-02
 mylbfgs> Energy and RMS force=    -169.7422507        0.1480917509     after     51 steps, step:  0.16440E-01
 mylbfgs> Energy and RMS force=    -169.7439837        0.5388155267E-01 after     52 steps, step:  0.18640E-02
 mylbfgs> Energy and RMS force=    -169.7447473        0.3271045074E-01 after     53 steps, step:  0.40881E-02
 mylbfgs> Energy and RMS force=    -169.7455176        0.4233941982E-01 after     54 steps, step:  0.85116E-02
 mylbfgs> Energy and RMS force=    -169.7466609        0.4645510490E-01 after     55 steps, step:  0.10443E-01
 mylbfgs> Energy and RMS force=    -169.7467969        0.1500281372     after     56 steps, step:  0.23752E-01
 mylbfgs> Energy and RMS force=    -169.7487909        0.4235221263E-01 after     57 steps, step:  0.30076E-02
 mylbfgs> Energy and RMS force=    -169.7492960        0.3041634765E-01 after     58 steps, step:  0.21151E-02
 mylbfgs> Energy and RMS force=    -169.7501466        0.3435662471E-01 after     59 steps, step:  0.81673E-02
 mylbfgs> Energy and RMS force=    -169.7506667        0.7244658126E-01 after     60 steps, step:  0.12507E-01
 mylbfgs> Energy and RMS force=    -169.7512988        0.2639360404E-01 after     61 steps, step:  0.60032E-02
 mylbfgs> Energy and RMS force=    -169.7515873        0.2276501555E-01 after     62 steps, step:  0.46231E-02
 mylbfgs> Energy and RMS force=    -169.7519271        0.3186503754E-01 after     63 steps, step:  0.66614E-02
 mylbfgs> Energy and RMS force=    -169.7526929        0.5547567193E-01 after     64 steps, step:  0.17183E-01
 mylbfgs> Energy and RMS force=    -169.7537466        0.5582999197E-01 after     65 steps, step:  0.26742E-01
 mylbfgs> Energy and RMS force=    -169.7550369        0.4900636615E-01 after     66 steps, step:  0.32116E-01
 mylbfgs> Energy and RMS force=    -169.7570435        0.7684824318E-01 after     67 steps, step:  0.64031E-01
 mylbfgs> Energy and RMS force=    -169.7596735        0.1445051179     after     68 steps, step:  0.65505E-01
 mylbfgs> Energy and RMS force=    -169.7664993        0.1655688637     after     69 steps, step:  0.27968E-01
 mylbfgs> Energy and RMS force=    -169.7756546        0.1852481371     after     70 steps, step:  0.10000    
 energy increase:    -169.775654645162     to     -169.733654334335     decreasing step to  0.98528754E-02
 mylbfgs> Energy and RMS force=    -169.7813833        0.1864084370     after     71 steps, step:  0.98529E-02
 mylbfgs> Energy and RMS force=    -169.8043621        0.2185724685     after     72 steps, step:  0.71567E-01
 mylbfgs> Energy and RMS force=    -169.8182432        0.3057507710     after     73 steps, step:  0.36482E-01
 mylbfgs> Energy and RMS force=    -169.8379563        0.1760943462     after     74 steps, step:  0.45816E-01
 mylbfgs> Energy and RMS force=    -169.8529369        0.1036604430     after     75 steps, step:  0.19757E-01
 mylbfgs> Energy and RMS force=    -169.8598725        0.1440191925     after     76 steps, step:  0.20492E-01
 mylbfgs> Energy and RMS force=    -169.8648499        0.1016943778     after     77 steps, step:  0.13394E-01
 mylbfgs> Energy and RMS force=    -169.8674645        0.6926909437E-01 after     78 steps, step:  0.56992E-02
 mylbfgs> Energy and RMS force=    -169.8703918        0.6002127788E-01 after     79 steps, step:  0.83716E-02
 mylbfgs> Energy and RMS force=    -169.8733381        0.9322115035E-01 after     80 steps, step:  0.13107E-01
 mylbfgs> Energy and RMS force=    -169.8760817        0.8091708429E-01 after     81 steps, step:  0.13766E-01
 mylbfgs> Energy and RMS force=    -169.8782844        0.5995210619E-01 after     82 steps, step:  0.74101E-02
 mylbfgs> Energy and RMS force=    -169.8804748        0.5376296233E-01 after     83 steps, step:  0.11911E-01
 mylbfgs> Energy and RMS force=    -169.8820310        0.7750573583E-01 after     84 steps, step:  0.97097E-02
 mylbfgs> Energy and RMS force=    -169.8836301        0.4932495098E-01 after     85 steps, step:  0.70497E-02
 mylbfgs> Energy and RMS force=    -169.8850317        0.4930666793E-01 after     86 steps, step:  0.11110E-01
 mylbfgs> Energy and RMS force=    -169.8857294        0.5020886498E-01 after     87 steps, step:  0.68511E-02
 mylbfgs> Energy and RMS force=    -169.8862602        0.3368170328E-01 after     88 steps, step:  0.26577E-02
 mylbfgs> Energy and RMS force=    -169.8868922        0.2927666402E-01 after     89 steps, step:  0.62120E-02
 mylbfgs> Energy and RMS force=    -169.8871459        0.3943308540E-01 after     90 steps, step:  0.45562E-02
 mylbfgs> Energy and RMS force=    -169.8874088        0.2594948423E-01 after     91 steps, step:  0.15367E-02
 mylbfgs> Energy and RMS force=    -169.8878939        0.2080268406E-01 after     92 steps, step:  0.62105E-02
 mylbfgs> Energy and RMS force=    -169.8881424        0.2374576170E-01 after     93 steps, step:  0.40325E-02
 mylbfgs> Energy and RMS force=    -169.8884855        0.2855724098E-01 after     94 steps, step:  0.10262E-01
 mylbfgs> Energy and RMS force=    -169.8886735        0.2378125484E-01 after     95 steps, step:  0.32506E-02
 mylbfgs> Energy and RMS force=    -169.8887889        0.1591516993E-01 after     96 steps, step:  0.96537E-03
 mylbfgs> Energy and RMS force=    -169.8889142        0.1225393981E-01 after     97 steps, step:  0.22261E-02
 mylbfgs> Energy and RMS force=    -169.8890318        0.1896595814E-01 after     98 steps, step:  0.38722E-02
 mylbfgs> Energy and RMS force=    -169.8891934        0.1669171456E-01 after     99 steps, step:  0.53291E-02
 mylbfgs> Energy and RMS force=    -169.8894068        0.2612177222E-01 after    100 steps, step:  0.10467E-01
 mylbfgs> Energy and RMS force=    -169.8896364        0.1827994854E-01 after    101 steps, step:  0.10207E-01
 mylbfgs> Energy and RMS force=    -169.8898477        0.2007271027E-01 after    102 steps, step:  0.94363E-02
 mylbfgs> Energy and RMS force=    -169.8915571        0.5726895963E-01 after    103 steps, step:  0.57744E-01
Search direction has positive projection onto gradient     0.5588094074E-01 reversing step
 energy increase:    -169.891557055624     to     -169.890949548512     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8918970        0.6850190748E-01 after    104 steps, step:  0.10000E-01
 energy increase:    -169.891896965801     to     -169.885208025668     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8921283        0.8044956267E-01 after    105 steps, step:  0.10000E-01
 energy increase:    -169.892128322892     to     -169.890494224856     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8925158        0.9207215358E-01 after    106 steps, step:  0.10000E-01
 energy increase:    -169.892515834040     to     -169.890528206097     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8929399        0.1034531942     after    107 steps, step:  0.10000E-01
 energy increase:    -169.892939874393     to     -169.890648769261     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8934161        0.1147006988     after    108 steps, step:  0.10000E-01
 energy increase:    -169.893416050453     to     -169.891388529785     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8939620        0.1237424001     after    109 steps, step:  0.10000E-01
 energy increase:    -169.893962043295     to     -169.892905036458     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8946471        0.1321135681     after    110 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.8948658        0.2181190532     after    111 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8955791        0.3340802218     after    112 steps, step:  0.43042E-01
 mylbfgs> Energy and RMS force=    -169.9065961        0.1030059413     after    113 steps, step:  0.59398E-02
 mylbfgs> Energy and RMS force=    -169.9115473        0.9815687878E-01 after    114 steps, step:  0.30178E-01
 mylbfgs> Energy and RMS force=    -169.9215061        0.1469805808     after    115 steps, step:  0.80251E-01
 energy increase:    -169.921506125975     to     -169.903872266703     decreasing step to  0.21644213E-02
 mylbfgs> Energy and RMS force=    -169.9232854        0.1134839004     after    116 steps, step:  0.21644E-02
 mylbfgs> Energy and RMS force=    -169.9269332        0.6736901240E-01 after    117 steps, step:  0.12825E-01
 mylbfgs> Energy and RMS force=    -169.9288646        0.8324748270E-01 after    118 steps, step:  0.16942E-01
 mylbfgs> Energy and RMS force=    -169.9305778        0.5442286662E-01 after    119 steps, step:  0.92223E-02
 mylbfgs> Energy and RMS force=    -169.9316095        0.3480543774E-01 after    120 steps, step:  0.93112E-02
 mylbfgs> Energy and RMS force=    -169.9319628        0.2560901982E-01 after    121 steps, step:  0.41642E-02
 mylbfgs> Energy and RMS force=    -169.9322156        0.2168190251E-01 after    122 steps, step:  0.18849E-02
 mylbfgs> Energy and RMS force=    -169.9325410        0.2977504228E-01 after    123 steps, step:  0.62345E-02
 mylbfgs> Energy and RMS force=    -169.9327252        0.2338564713E-01 after    124 steps, step:  0.27229E-02
 mylbfgs> Energy and RMS force=    -169.9328314        0.1173355501E-01 after    125 steps, step:  0.73464E-03
 mylbfgs> Energy and RMS force=    -169.9329110        0.9817451828E-02 after    126 steps, step:  0.12637E-02
 mylbfgs> Energy and RMS force=    -169.9329641        0.1067147241E-01 after    127 steps, step:  0.15490E-02
 mylbfgs> Energy and RMS force=    -169.9329827        0.1689458472E-01 after    128 steps, step:  0.25916E-02
 mylbfgs> Energy and RMS force=    -169.9330218        0.4488612765E-02 after    129 steps, step:  0.45568E-03
 mylbfgs> Energy and RMS force=    -169.9330279        0.3542754855E-02 after    130 steps, step:  0.18796E-03
 mylbfgs> Energy and RMS force=    -169.9330372        0.3851009406E-02 after    131 steps, step:  0.59891E-03
 energy increase:    -169.933037170076     to     -169.933037025135     decreasing step to  0.75331866E-04
 mylbfgs> Energy and RMS force=    -169.9330386        0.3144639879E-02 after    132 steps, step:  0.75332E-04
 mylbfgs> Energy and RMS force=    -169.9330438        0.2065900350E-02 after    133 steps, step:  0.54436E-03
 mylbfgs> Energy and RMS force=    -169.9330457        0.1780143954E-02 after    134 steps, step:  0.27537E-03
 energy increase:    -169.933045688583     to     -169.933045103072     decreasing step to  0.38674210E-04
 mylbfgs> Energy and RMS force=    -169.9330461        0.1402058664E-02 after    135 steps, step:  0.38674E-04
 mylbfgs> Energy and RMS force=    -169.9330475        0.1003577710E-02 after    136 steps, step:  0.23076E-03
 mylbfgs> Energy and RMS force=    -169.9330481        0.1000943574E-02 after    137 steps, step:  0.12805E-03
 mylbfgs> Energy and RMS force=    -169.9330485        0.1492970001E-02 after    138 steps, step:  0.21675E-03
 mylbfgs> Energy and RMS force=    -169.9330489        0.5806110001E-03 after    139 steps, step:  0.43741E-04
 mylbfgs> Energy and RMS force=    -169.9330490        0.4894402604E-03 after    140 steps, step:  0.30738E-04
 mylbfgs> Energy and RMS force=    -169.9330491        0.4908084384E-03 after    141 steps, step:  0.65674E-04
 mylbfgs> Energy and RMS force=    -169.9330491        0.1108968745E-02 after    142 steps, step:  0.10927E-03
 mylbfgs> Energy and RMS force=    -169.9330492        0.2985598674E-03 after    143 steps, step:  0.22703E-04
 mylbfgs> Energy and RMS force=    -169.9330493        0.2025746596E-03 after    144 steps, step:  0.18895E-04
 mylbfgs> Energy and RMS force=    -169.9330493        0.2033106645E-03 after    145 steps, step:  0.40658E-04
 mylbfgs> Energy and RMS force=    -169.9330493        0.2353718340E-03 after    146 steps, step:  0.38870E-04
 energy increase:    -169.933049341180     to     -169.933049339127     decreasing step to  0.53052941E-05
 mylbfgs> Energy and RMS force=    -169.9330493        0.1882215461E-03 after    147 steps, step:  0.53053E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.1213399795E-03 after    148 steps, step:  0.30781E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1351143040E-03 after    149 steps, step:  0.16556E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1911396942E-03 after    150 steps, step:  0.35102E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.9093989815E-04 after    151 steps, step:  0.69931E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.1037775286E-03 after    152 steps, step:  0.87123E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.1163908646E-03 after    153 steps, step:  0.18163E-04
 energy increase:    -169.933049403322     to     -169.933049399095     decreasing step to  0.42772972E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.1089724134E-03 after    154 steps, step:  0.42773E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.9411364653E-04 after    155 steps, step:  0.36806E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1757261598E-03 after    156 steps, step:  0.35295E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1043735462E-03 after    157 steps, step:  0.32589E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.7861854842E-04 after    158 steps, step:  0.61608E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.8368220252E-04 after    159 steps, step:  0.22596E-04
 energy increase:    -169.933049437931     to     -169.933049437293     decreasing step to  0.32530634E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.6606098218E-04 after    160 steps, step:  0.32531E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.5319409316E-04 after    161 steps, step:  0.23020E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.6366882329E-04 after    162 steps, step:  0.15524E-04
 energy increase:    -169.933049443896     to     -169.933049442820     decreasing step to  0.41598480E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.5153447102E-04 after    163 steps, step:  0.41598E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.4838504507E-04 after    164 steps, step:  0.25913E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.8108568400E-04 after    165 steps, step:  0.17957E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.4417575508E-04 after    166 steps, step:  0.18381E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.4143838613E-04 after    167 steps, step:  0.77697E-05
 energy increase:    -169.933049453422     to     -169.933049453040     decreasing step to  0.27664896E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.4022789121E-04 after    168 steps, step:  0.27665E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.4417928147E-04 after    169 steps, step:  0.20092E-04
 energy increase:    -169.933049456548     to     -169.933049455926     decreasing step to  0.20435434E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.4011050953E-04 after    170 steps, step:  0.20435E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3339985007E-04 after    171 steps, step:  0.15410E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.3729153980E-04 after    172 steps, step:  0.89177E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.2836591129E-04 after    173 steps, step:  0.38960E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1783467117E-04 after    174 steps, step:  0.11014E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1482533956E-04 after    175 steps, step:  0.27000E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1283533690E-04 after    176 steps, step:  0.22496E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3840572153E-04 after    177 steps, step:  0.46387E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.6824137207E-05 after    178 steps, step:  0.13265E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.4807913570E-05 after    179 steps, step:  0.49343E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.5774378188E-05 after    180 steps, step:  0.13594E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1488105241E-04 after    181 steps, step:  0.17016E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3970280913E-05 after    182 steps, step:  0.29634E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.2581646675E-05 after    183 steps, step:  0.27147E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.2480800364E-05 after    184 steps, step:  0.54533E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.3491928334E-05 after    185 steps, step:  0.54873E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.3108508221E-05 after    186 steps, step:  0.36971E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.9978496488E-06 after    187 steps, step:  0.18487E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023068269
 mylbfgs> Final energy is   -169.93304946010758    
 Plus  side of path:                     188 steps. Energy=    -169.9330495       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.974633381309        -168.985514291857        -169.002620666188       -0.279872848787193E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.002620666206        -169.015945908429       -0.413125271201977E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.015945908442        -169.024661917912       -0.500285366026390E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.024661917920        -169.030049659688       -0.554162783789707E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.030049659693        -169.033328937903       -0.586955565937615E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.033328937906        -169.035323102748       -0.606897214384219E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.035323102749        -169.036539821392       -0.619064400832201E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.036539821394        -169.037284970999       -0.626515896895228E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.037284970999        -169.037742696724       -0.631093154151188E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.037742696725        -169.038024469698       -0.633910883890962E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.038024469699        -169.038198177148       -0.635647958389995E-01
path> energy at ts, C and D and diff=    -168.974633381309        -169.038198177148        -169.038305364380       -0.636719830703214E-01
 path> golden section - pushoff, energy, delta, step:     -169.038305364380       -0.636719830703214E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0383385        0.2093267904     after      0 steps
 energy increase:    -169.038338460579     to     -167.594694139194     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0467232        0.2118754591     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0524424        0.1158524680     after      2 steps, step:  0.39559E-02
 mylbfgs> Energy and RMS force=    -169.0581025        0.1258136284     after      3 steps, step:  0.73835E-02
 mylbfgs> Energy and RMS force=    -169.0661997        0.1716745879     after      4 steps, step:  0.13453E-01
 mylbfgs> Energy and RMS force=    -169.0822828        0.2488418134     after      5 steps, step:  0.31165E-01
 mylbfgs> Energy and RMS force=    -169.1037605        0.4293694097     after      6 steps, step:  0.74535E-01
 mylbfgs> Energy and RMS force=    -169.1370727        0.3052618557     after      7 steps, step:  0.40921E-01
 mylbfgs> Energy and RMS force=    -169.1828509        0.3016693944     after      8 steps, step:  0.44745E-01
 mylbfgs> Energy and RMS force=    -169.2134284        0.2556747709     after      9 steps, step:  0.48179E-01
 energy increase:    -169.213428433061     to     -169.167601890840     decreasing step to  0.46535857E-02
 mylbfgs> Energy and RMS force=    -169.2198315        0.2222225356     after     10 steps, step:  0.46536E-02
 mylbfgs> Energy and RMS force=    -169.2379043        0.1201158947     after     11 steps, step:  0.19684E-01
 mylbfgs> Energy and RMS force=    -169.2442314        0.1359023439     after     12 steps, step:  0.12902E-01
 mylbfgs> Energy and RMS force=    -169.2516528        0.1297725291     after     13 steps, step:  0.16071E-01
 mylbfgs> Energy and RMS force=    -169.2565964        0.9414912989E-01 after     14 steps, step:  0.11531E-01
 mylbfgs> Energy and RMS force=    -169.2617916        0.9580691933E-01 after     15 steps, step:  0.14334E-01
 mylbfgs> Energy and RMS force=    -169.2700045        0.1804962320     after     16 steps, step:  0.34695E-01
 mylbfgs> Energy and RMS force=    -169.2775200        0.1191335944     after     17 steps, step:  0.28377E-01
 mylbfgs> Energy and RMS force=    -169.2825726        0.9149355627E-01 after     18 steps, step:  0.10915E-01
 mylbfgs> Energy and RMS force=    -169.2882583        0.9689821797E-01 after     19 steps, step:  0.17396E-01
 mylbfgs> Energy and RMS force=    -169.2931948        0.1898811788     after     20 steps, step:  0.33184E-01
 mylbfgs> Energy and RMS force=    -169.2996444        0.9826125730E-01 after     21 steps, step:  0.10937E-01
 mylbfgs> Energy and RMS force=    -169.3040038        0.7553054400E-01 after     22 steps, step:  0.11472E-01
 mylbfgs> Energy and RMS force=    -169.3071244        0.8792730156E-01 after     23 steps, step:  0.14826E-01
 mylbfgs> Energy and RMS force=    -169.3089360        0.1231587275     after     24 steps, step:  0.22515E-01
 mylbfgs> Energy and RMS force=    -169.3108991        0.4616110951E-01 after     25 steps, step:  0.33871E-02
 mylbfgs> Energy and RMS force=    -169.3116320        0.3968148141E-01 after     26 steps, step:  0.25146E-02
 mylbfgs> Energy and RMS force=    -169.3126395        0.4180573590E-01 after     27 steps, step:  0.61146E-02
 energy increase:    -169.312639476960     to     -169.312206400650     decreasing step to  0.12435508E-02
 mylbfgs> Energy and RMS force=    -169.3128701        0.3728524126E-01 after     28 steps, step:  0.12436E-02
 mylbfgs> Energy and RMS force=    -169.3138268        0.2665712471E-01 after     29 steps, step:  0.98967E-02
 mylbfgs> Energy and RMS force=    -169.3142078        0.3798311763E-01 after     30 steps, step:  0.50302E-02
 mylbfgs> Energy and RMS force=    -169.3145946        0.2619358853E-01 after     31 steps, step:  0.47270E-02
 mylbfgs> Energy and RMS force=    -169.3147654        0.1831783584E-01 after     32 steps, step:  0.15463E-02
 mylbfgs> Energy and RMS force=    -169.3149529        0.1620616077E-01 after     33 steps, step:  0.28134E-02
 mylbfgs> Energy and RMS force=    -169.3150160        0.2651937230E-01 after     34 steps, step:  0.24196E-02
 mylbfgs> Energy and RMS force=    -169.3150983        0.9982907682E-02 after     35 steps, step:  0.51308E-03
 mylbfgs> Energy and RMS force=    -169.3151351        0.7357231031E-02 after     36 steps, step:  0.62919E-03
 mylbfgs> Energy and RMS force=    -169.3151614        0.6559679814E-02 after     37 steps, step:  0.71976E-03
 mylbfgs> Energy and RMS force=    -169.3151687        0.1724699208E-01 after     38 steps, step:  0.16118E-02
 mylbfgs> Energy and RMS force=    -169.3152002        0.3878286711E-02 after     39 steps, step:  0.36082E-03
 mylbfgs> Energy and RMS force=    -169.3152052        0.3077594731E-02 after     40 steps, step:  0.18765E-03
 mylbfgs> Energy and RMS force=    -169.3152134        0.3198581076E-02 after     41 steps, step:  0.58394E-03
 energy increase:    -169.315213434555     to     -169.315208859287     decreasing step to  0.87637481E-04
 mylbfgs> Energy and RMS force=    -169.3152148        0.2538594134E-02 after     42 steps, step:  0.87637E-04
 mylbfgs> Energy and RMS force=    -169.3152193        0.2201213377E-02 after     43 steps, step:  0.57630E-03
 mylbfgs> Energy and RMS force=    -169.3152221        0.2790068593E-02 after     44 steps, step:  0.40888E-03
 mylbfgs> Energy and RMS force=    -169.3152242        0.3242453941E-02 after     45 steps, step:  0.55761E-03
 mylbfgs> Energy and RMS force=    -169.3152258        0.1383782471E-02 after     46 steps, step:  0.14422E-03
 mylbfgs> Energy and RMS force=    -169.3152266        0.1351810224E-02 after     47 steps, step:  0.11258E-03
 mylbfgs> Energy and RMS force=    -169.3152277        0.1579482315E-02 after     48 steps, step:  0.19726E-03
 energy increase:    -169.315227714014     to     -169.315227238402     decreasing step to  0.43278427E-04
 mylbfgs> Energy and RMS force=    -169.3152280        0.1390984575E-02 after     49 steps, step:  0.43278E-04
 mylbfgs> Energy and RMS force=    -169.3152292        0.9142996978E-03 after     50 steps, step:  0.33680E-03
 mylbfgs> Energy and RMS force=    -169.3152296        0.1770820162E-02 after     51 steps, step:  0.23576E-03
 mylbfgs> Energy and RMS force=    -169.3152299        0.8223475617E-03 after     52 steps, step:  0.91505E-04
 mylbfgs> Energy and RMS force=    -169.3152300        0.4205861734E-03 after     53 steps, step:  0.44828E-04
 mylbfgs> Energy and RMS force=    -169.3152301        0.3259921541E-03 after     54 steps, step:  0.24385E-04
 mylbfgs> Energy and RMS force=    -169.3152301        0.3413925368E-03 after     55 steps, step:  0.43415E-04
 mylbfgs> Energy and RMS force=    -169.3152301        0.9641649361E-03 after     56 steps, step:  0.78181E-04
 mylbfgs> Energy and RMS force=    -169.3152302        0.2815960785E-03 after     57 steps, step:  0.15415E-04
 mylbfgs> Energy and RMS force=    -169.3152302        0.1844688556E-03 after     58 steps, step:  0.21428E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.2130829745E-03 after     59 steps, step:  0.43348E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.4110006072E-03 after     60 steps, step:  0.49387E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.1648257345E-03 after     61 steps, step:  0.41148E-04
 mylbfgs> Energy and RMS force=    -169.3152303        0.1746043129E-03 after     62 steps, step:  0.20950E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.2537340711E-03 after     63 steps, step:  0.54452E-04
 energy increase:    -169.315230372315     to     -169.315230368004     decreasing step to  0.77213515E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.2203730274E-03 after     64 steps, step:  0.77214E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1723962682E-03 after     65 steps, step:  0.51896E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.1421091434E-03 after     66 steps, step:  0.31036E-04
 energy increase:    -169.315230422348     to     -169.315230388833     decreasing step to  0.51064125E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1005053716E-03 after     67 steps, step:  0.51064E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.7508264507E-04 after     68 steps, step:  0.23866E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.1194046564E-03 after     69 steps, step:  0.12417E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.5388797154E-04 after     70 steps, step:  0.73334E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.4966994074E-04 after     71 steps, step:  0.58098E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1081489855E-03 after     72 steps, step:  0.11095E-04
 mylbfgs> Energy and RMS force=    -169.3152304        0.3860313250E-04 after     73 steps, step:  0.54450E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3258042777E-04 after     74 steps, step:  0.36867E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3784639159E-04 after     75 steps, step:  0.52954E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.9434894238E-04 after     76 steps, step:  0.98536E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.2608727297E-04 after     77 steps, step:  0.20260E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1776630473E-04 after     78 steps, step:  0.12713E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1738123738E-04 after     79 steps, step:  0.29486E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3201673938E-04 after     80 steps, step:  0.35650E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1345756525E-04 after     81 steps, step:  0.23182E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1113712621E-04 after     82 steps, step:  0.50689E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1433139514E-04 after     83 steps, step:  0.28888E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.3302120360E-04 after     84 steps, step:  0.39223E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.9288659488E-05 after     85 steps, step:  0.74234E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.6756915284E-05 after     86 steps, step:  0.74259E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.6554685956E-05 after     87 steps, step:  0.18150E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.1856516552E-04 after     88 steps, step:  0.19171E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.6123714503E-05 after     89 steps, step:  0.54520E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.4699576714E-05 after     90 steps, step:  0.46494E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.5937477334E-05 after     91 steps, step:  0.85096E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1012005125E-04 after     92 steps, step:  0.12280E-05
 mylbfgs> Energy and RMS force=    -169.3152304        0.4506507102E-05 after     93 steps, step:  0.68128E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.2598027806E-05 after     94 steps, step:  0.15370E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1860114038E-05 after     95 steps, step:  0.23607E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.3064851526E-05 after     96 steps, step:  0.32920E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1771179495E-05 after     97 steps, step:  0.34024E-06
 mylbfgs> Energy and RMS force=    -169.3152304        0.1108586184E-05 after     98 steps, step:  0.91817E-07
 mylbfgs> Energy and RMS force=    -169.3152304        0.9079478736E-06 after     99 steps, step:  0.17931E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0032204101
 mylbfgs> Final energy is   -169.31523044745919    
 Minus side of path:                     100 steps. Energy=    -169.3152304       time=       0.00
 path> number of entries in EofS file=   289
 Frames will be dumped to points.path.xyz with probability     0.1070/    0.2020 steps on the plus/minus sides
 Transition state will be frame number     14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9330495 0.95842         -168.9746334 0.34060         -169.3152304   3.722   1.625   1.506  25.235
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.315230447459186 RMS=        0.000000907947874
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
        *NEW* (Placed in 20)                                    Known (#19)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849649
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.146027428     for      1 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849652
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.422706496     for      2 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107611 RMS=        0.000000997849654
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.630158456     for      3 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107554 RMS=        0.000000997849652
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.729228649     for      4 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849654
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.453178427     for      5 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849653
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.596364651     for      6 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107611 RMS=        0.000000997849654
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.230738508     for      7 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107611 RMS=        0.000000997849654
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.026345465     for      8 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107554 RMS=        0.000000997849653
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.216251360     for      9 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107554 RMS=        0.000000997849655
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.668883347     for     10 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107554 RMS=        0.000000997849655
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.641457877     for     11 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849639
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.573776108     for     12 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849642
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.243801448     for     13 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107554 RMS=        0.000000997849639
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.652477833     for     14 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107583 RMS=        0.000000997849632
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.946843678     for     15 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107640 RMS=        0.000000997849627
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.718170014     for     16 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107696 RMS=        0.000000997849622
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.271251983     for     17 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107640 RMS=        0.000000997849624
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.417361777     for     18 and     20
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460107668 RMS=        0.000000997849614
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.624919007     for     19 and     20
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 18 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.631585E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.689628049421        -168.705972858176        -168.726503143885       -0.368750944640226E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.726503143904        -168.738651164262       -0.490231148402813E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.738651164271        -168.744329370593       -0.547013211718195E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.744329370597        -168.746654916127       -0.570268667053426E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.746654916128        -168.747508214366       -0.578801649444074E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747508214366        -168.747778611879       -0.581505624572856E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747778611879        -168.747839131391       -0.582110819694037E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747839131391        -168.747833759721       -0.582110819694890E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747825960669        -168.747839131391       -0.582110819694037E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747839131391        -168.747841008647       -0.582129592258696E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747841008647        -168.747839749139       -0.582129592258980E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.747840860799        -168.747841008647       -0.582129592259548E-01
 path> golden section + pushoff, energy, delta, step:     -168.747841008647       -0.582129592259548E-01    0.196437190499742    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7478409        0.2130896836     after      0 steps
 energy increase:    -168.747840911471     to     -167.789862829690     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.7598076        0.1524445158     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.7655558        0.1027778642     after      2 steps, step:  0.66238E-02
 mylbfgs> Energy and RMS force=    -168.7707494        0.9468990741E-01 after      3 steps, step:  0.84325E-02
 mylbfgs> Energy and RMS force=    -168.7770607        0.1705111596     after      4 steps, step:  0.18454E-01
 mylbfgs> Energy and RMS force=    -168.7829498        0.1512859744     after      5 steps, step:  0.16182E-01
 mylbfgs> Energy and RMS force=    -168.7887847        0.1333284760     after      6 steps, step:  0.93505E-02
 mylbfgs> Energy and RMS force=    -168.8089990        0.1871408087     after      7 steps, step:  0.51782E-01
 mylbfgs> Energy and RMS force=    -168.8294229        0.3934910417     after      8 steps, step:  0.73400E-01
 mylbfgs> Energy and RMS force=    -168.8552613        0.3001003928     after      9 steps, step:  0.45548E-01
 mylbfgs> Energy and RMS force=    -168.8881204        0.2382731173     after     10 steps, step:  0.55172E-01
 mylbfgs> Energy and RMS force=    -168.8994552        0.2502971897     after     11 steps, step:  0.21513E-01
 mylbfgs> Energy and RMS force=    -168.9127335        0.1565487109     after     12 steps, step:  0.24843E-01
 mylbfgs> Energy and RMS force=    -168.9222475        0.1558615852     after     13 steps, step:  0.15074E-01
 mylbfgs> Energy and RMS force=    -168.9289186        0.1357801238     after     14 steps, step:  0.18369E-01
 mylbfgs> Energy and RMS force=    -168.9404365        0.2043371068     after     15 steps, step:  0.43132E-01
 mylbfgs> Energy and RMS force=    -168.9513363        0.2207868671     after     16 steps, step:  0.29663E-01
 mylbfgs> Energy and RMS force=    -168.9607844        0.1695127947     after     17 steps, step:  0.11616E-01
 mylbfgs> Energy and RMS force=    -168.9792937        0.1920328986     after     18 steps, step:  0.46959E-01
 mylbfgs> Energy and RMS force=    -168.9924169        0.2736015759     after     19 steps, step:  0.47288E-01
 mylbfgs> Energy and RMS force=    -169.0076762        0.2231801586     after     20 steps, step:  0.30835E-01
 mylbfgs> Energy and RMS force=    -169.0464467        0.2289906738     after     21 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.0718362        0.3749132506     after     22 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.1051476        0.3615026983     after     23 steps, step:  0.42714E-01
 mylbfgs> Energy and RMS force=    -169.1494534        0.2958222344     after     24 steps, step:  0.59342E-01
 mylbfgs> Energy and RMS force=    -169.1895598        0.3895864070     after     25 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2033080        0.4353487256     after     26 steps, step:  0.58656E-01
 mylbfgs> Energy and RMS force=    -169.2378608        0.3841864245     after     27 steps, step:  0.23543E-01
 mylbfgs> Energy and RMS force=    -169.2540381        0.1728175279     after     28 steps, step:  0.11127E-01
 mylbfgs> Energy and RMS force=    -169.2624638        0.1308789005     after     29 steps, step:  0.87850E-02
 mylbfgs> Energy and RMS force=    -169.2721487        0.1419375992     after     30 steps, step:  0.18096E-01
 mylbfgs> Energy and RMS force=    -169.2728262        0.2617246350     after     31 steps, step:  0.15499E-01
 mylbfgs> Energy and RMS force=    -169.2777007        0.7820838567E-01 after     32 steps, step:  0.37724E-02
 mylbfgs> Energy and RMS force=    -169.2789163        0.5377703856E-01 after     33 steps, step:  0.22051E-02
 mylbfgs> Energy and RMS force=    -169.2805248        0.6496562291E-01 after     34 steps, step:  0.51304E-02
 mylbfgs> Energy and RMS force=    -169.2822997        0.6051166445E-01 after     35 steps, step:  0.71417E-02
 mylbfgs> Energy and RMS force=    -169.2825511        0.1449231478     after     36 steps, step:  0.13156E-01
 mylbfgs> Energy and RMS force=    -169.2845042        0.3401815392E-01 after     37 steps, step:  0.24636E-02
 mylbfgs> Energy and RMS force=    -169.2848297        0.2375522366E-01 after     38 steps, step:  0.13899E-02
 mylbfgs> Energy and RMS force=    -169.2852376        0.2964851191E-01 after     39 steps, step:  0.38479E-02
 mylbfgs> Energy and RMS force=    -169.2852803        0.6280454568E-01 after     40 steps, step:  0.46682E-02
 mylbfgs> Energy and RMS force=    -169.2855813        0.1759087280E-01 after     41 steps, step:  0.95085E-03
 mylbfgs> Energy and RMS force=    -169.2856501        0.1169375464E-01 after     42 steps, step:  0.78905E-03
 mylbfgs> Energy and RMS force=    -169.2857285        0.1270772434E-01 after     43 steps, step:  0.15782E-02
 mylbfgs> Energy and RMS force=    -169.2858215        0.1862286224E-01 after     44 steps, step:  0.20268E-02
 mylbfgs> Energy and RMS force=    -169.2858919        0.1510228128E-01 after     45 steps, step:  0.25331E-02
 mylbfgs> Energy and RMS force=    -169.2859377        0.8791005798E-02 after     46 steps, step:  0.54994E-03
 mylbfgs> Energy and RMS force=    -169.2859849        0.8207345574E-02 after     47 steps, step:  0.10810E-02
 mylbfgs> Energy and RMS force=    -169.2860239        0.9568084669E-02 after     48 steps, step:  0.13079E-02
 mylbfgs> Energy and RMS force=    -169.2860373        0.1684233915E-01 after     49 steps, step:  0.21855E-02
 mylbfgs> Energy and RMS force=    -169.2860670        0.5324837714E-02 after     50 steps, step:  0.36867E-03
 mylbfgs> Energy and RMS force=    -169.2860749        0.4328235937E-02 after     51 steps, step:  0.21737E-03
 mylbfgs> Energy and RMS force=    -169.2860890        0.5051162244E-02 after     52 steps, step:  0.77719E-03
 energy increase:    -169.286088989924     to     -169.286086970658     decreasing step to  0.12550398E-03
 mylbfgs> Energy and RMS force=    -169.2860914        0.4436849336E-02 after     53 steps, step:  0.12550E-03
 mylbfgs> Energy and RMS force=    -169.2861025        0.4129564932E-02 after     54 steps, step:  0.10023E-02
 mylbfgs> Energy and RMS force=    -169.2861101        0.4513885540E-02 after     55 steps, step:  0.71530E-03
 mylbfgs> Energy and RMS force=    -169.2861153        0.8593102792E-02 after     56 steps, step:  0.12350E-02
 mylbfgs> Energy and RMS force=    -169.2861231        0.3487565418E-02 after     57 steps, step:  0.24036E-03
 mylbfgs> Energy and RMS force=    -169.2861273        0.2972796164E-02 after     58 steps, step:  0.24419E-03
 mylbfgs> Energy and RMS force=    -169.2861323        0.3292516059E-02 after     59 steps, step:  0.44298E-03
 energy increase:    -169.286132324848     to     -169.286127566456     decreasing step to  0.10598354E-03
 mylbfgs> Energy and RMS force=    -169.2861337        0.3130741622E-02 after     60 steps, step:  0.10598E-03
 mylbfgs> Energy and RMS force=    -169.2861393        0.2363811980E-02 after     61 steps, step:  0.78095E-03
 mylbfgs> Energy and RMS force=    -169.2861410        0.3853386537E-02 after     62 steps, step:  0.49591E-03
 mylbfgs> Energy and RMS force=    -169.2861423        0.2536966388E-02 after     63 steps, step:  0.16610E-03
 mylbfgs> Energy and RMS force=    -169.2861428        0.1114010516E-02 after     64 steps, step:  0.71011E-04
 mylbfgs> Energy and RMS force=    -169.2861431        0.8450143548E-03 after     65 steps, step:  0.49207E-04
 mylbfgs> Energy and RMS force=    -169.2861434        0.9034708185E-03 after     66 steps, step:  0.78446E-04
 mylbfgs> Energy and RMS force=    -169.2861438        0.9350679670E-03 after     67 steps, step:  0.12454E-03
 mylbfgs> Energy and RMS force=    -169.2861440        0.1667659739E-02 after     68 steps, step:  0.22930E-03
 mylbfgs> Energy and RMS force=    -169.2861443        0.6691377996E-03 after     69 steps, step:  0.36364E-04
 mylbfgs> Energy and RMS force=    -169.2861445        0.5949708341E-03 after     70 steps, step:  0.52723E-04
 mylbfgs> Energy and RMS force=    -169.2861447        0.6655252783E-03 after     71 steps, step:  0.11814E-03
 energy increase:    -169.286144713514     to     -169.286144369708     decreasing step to  0.25469295E-04
 mylbfgs> Energy and RMS force=    -169.2861448        0.5814648718E-03 after     72 steps, step:  0.25469E-04
 mylbfgs> Energy and RMS force=    -169.2861450        0.5419259619E-03 after     73 steps, step:  0.16755E-03
 mylbfgs> Energy and RMS force=    -169.2861451        0.8738369356E-03 after     74 steps, step:  0.14578E-03
 mylbfgs> Energy and RMS force=    -169.2861452        0.5810837337E-03 after     75 steps, step:  0.87696E-04
 mylbfgs> Energy and RMS force=    -169.2861453        0.3658371819E-03 after     76 steps, step:  0.29657E-04
 mylbfgs> Energy and RMS force=    -169.2861454        0.3082631793E-03 after     77 steps, step:  0.39634E-04
 mylbfgs> Energy and RMS force=    -169.2861454        0.4276629405E-03 after     78 steps, step:  0.50617E-04
 mylbfgs> Energy and RMS force=    -169.2861455        0.3962915138E-03 after     79 steps, step:  0.76115E-04
 mylbfgs> Energy and RMS force=    -169.2861455        0.2524685263E-03 after     80 steps, step:  0.45099E-04
 mylbfgs> Energy and RMS force=    -169.2861455        0.3399543193E-03 after     81 steps, step:  0.68347E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.2311897376E-03 after     82 steps, step:  0.25444E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.1705785253E-03 after     83 steps, step:  0.66419E-05
 mylbfgs> Energy and RMS force=    -169.2861456        0.1462369408E-03 after     84 steps, step:  0.25427E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.2121584933E-03 after     85 steps, step:  0.23010E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.2356399680E-03 after     86 steps, step:  0.61978E-04
 energy increase:    -169.286145620836     to     -169.286145619354     decreasing step to  0.47479718E-05
 mylbfgs> Energy and RMS force=    -169.2861456        0.1912836519E-03 after     87 steps, step:  0.47480E-05
 mylbfgs> Energy and RMS force=    -169.2861456        0.1330598413E-03 after     88 steps, step:  0.26114E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.1200817681E-03 after     89 steps, step:  0.13524E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.3249089440E-03 after     90 steps, step:  0.27157E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.8041661118E-04 after     91 steps, step:  0.10757E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.6030172927E-04 after     92 steps, step:  0.32463E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.6831456224E-04 after     93 steps, step:  0.89533E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1826743866E-03 after     94 steps, step:  0.12955E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.6039926717E-04 after     95 steps, step:  0.31931E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3850495626E-04 after     96 steps, step:  0.44539E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4706946975E-04 after     97 steps, step:  0.63435E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.5886013571E-04 after     98 steps, step:  0.92331E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1513743163E-03 after     99 steps, step:  0.20384E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.3792565419E-04 after    100 steps, step:  0.43577E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3148617721E-04 after    101 steps, step:  0.14694E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2856627265E-04 after    102 steps, step:  0.62149E-05
 energy increase:    -169.286145668829     to     -169.286145668455     decreasing step to  0.76220573E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2437123853E-04 after    103 steps, step:  0.76221E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2421834832E-04 after    104 steps, step:  0.63845E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3206403448E-04 after    105 steps, step:  0.51949E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3728202321E-04 after    106 steps, step:  0.63070E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1528159581E-04 after    107 steps, step:  0.14601E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1286510076E-04 after    108 steps, step:  0.99118E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1383219595E-04 after    109 steps, step:  0.13254E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4915156780E-04 after    110 steps, step:  0.35354E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1053946493E-04 after    111 steps, step:  0.71428E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.7296662019E-05 after    112 steps, step:  0.61104E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.8433195192E-05 after    113 steps, step:  0.16734E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1359094109E-04 after    114 steps, step:  0.17309E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.7409937178E-05 after    115 steps, step:  0.18604E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4558365275E-05 after    116 steps, step:  0.32805E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.4426548750E-05 after    117 steps, step:  0.59776E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1049661655E-04 after    118 steps, step:  0.84791E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.5064480341E-05 after    119 steps, step:  0.37685E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.3107431886E-05 after    120 steps, step:  0.55189E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.3171173678E-05 after    121 steps, step:  0.31861E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.4903855895E-05 after    122 steps, step:  0.10196E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.8884752458E-05 after    123 steps, step:  0.10665E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1962380246E-05 after    124 steps, step:  0.50372E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1628966383E-05 after    125 steps, step:  0.10074E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2094506356E-05 after    126 steps, step:  0.33364E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.5579375902E-05 after    127 steps, step:  0.42664E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1654556449E-05 after    128 steps, step:  0.11091E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1172809206E-05 after    129 steps, step:  0.10673E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1496428895E-05 after    130 steps, step:  0.25777E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.3190742265E-05 after    131 steps, step:  0.34160E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1426825335E-05 after    132 steps, step:  0.14404E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1058583189E-05 after    133 steps, step:  0.17830E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1186062266E-05 after    134 steps, step:  0.15505E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2258724994E-05 after    135 steps, step:  0.25039E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.9468073260E-06 after    136 steps, step:  0.81979E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029939106
 mylbfgs> Final energy is   -169.28614567046509    
 Plus  side of path:                     137 steps. Energy=    -169.2861457       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.689628049421        -168.708465402685        -168.737581303990       -0.479532545688528E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.737581304021        -168.760434341139       -0.708062917179859E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.760434341161        -168.775663040642       -0.860349912203731E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.775663040656        -168.785267673847       -0.956396244255586E-01
path> energy at ts, C and D and diff=    -168.689628049421        -168.785267673856        -168.791214866236       -0.101586816814830    
path> energy at ts, C and D and diff=    -168.689628049421        -168.791214866241        -168.794878670208       -0.105250620787075    
path> energy at ts, C and D and diff=    -168.689628049421        -168.794878670212        -168.797134545917       -0.107506496496001    
path> energy at ts, C and D and diff=    -168.689628049421        -168.797134545920        -168.798524543688       -0.108896494267071    
path> energy at ts, C and D and diff=    -168.689628049421        -168.798524543690        -168.799381767717       -0.109753718295480    
path> energy at ts, C and D and diff=    -168.689628049421        -168.799381767717        -168.799910801947       -0.110282752525563    
path> energy at ts, C and D and diff=    -168.689628049421        -168.799910801947        -168.800237459756       -0.110609410334348    
path> energy at ts, C and D and diff=    -168.689628049421        -168.800237459756        -168.800439226375       -0.110811176954115    
 path> golden section - pushoff, energy, delta, step:     -168.800439226375       -0.110811176954115       -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8005016        0.2077855699     after      0 steps
 energy increase:    -168.800501557029     to     -167.735556485159     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8119197        0.1770974155     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8200768        0.1477600011     after      2 steps, step:  0.68480E-02
 mylbfgs> Energy and RMS force=    -168.8442759        0.2189929268     after      3 steps, step:  0.28838E-01
 mylbfgs> Energy and RMS force=    -168.8801823        0.3894356422     after      4 steps, step:  0.53049E-01
 mylbfgs> Energy and RMS force=    -168.9049356        0.5271700877     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9604569        0.5033116742     after      6 steps, step:  0.22382E-01
 mylbfgs> Energy and RMS force=    -169.0079745        0.2148319205     after      7 steps, step:  0.20335E-01
 mylbfgs> Energy and RMS force=    -169.0364674        0.2615921271     after      8 steps, step:  0.50813E-01
 mylbfgs> Energy and RMS force=    -169.0693146        0.3224330845     after      9 steps, step:  0.40726E-01
 mylbfgs> Energy and RMS force=    -169.1101264        0.3332228909     after     10 steps, step:  0.46013E-01
 mylbfgs> Energy and RMS force=    -169.1632730        0.3387242797     after     11 steps, step:  0.79989E-01
 mylbfgs> Energy and RMS force=    -169.2140930        0.4570866342     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2690218        0.3467323239     after     13 steps, step:  0.50198E-01
 mylbfgs> Energy and RMS force=    -169.3069664        0.2530151761     after     14 steps, step:  0.26307E-01
 mylbfgs> Energy and RMS force=    -169.3308693        0.3345934834     after     15 steps, step:  0.55128E-01
 mylbfgs> Energy and RMS force=    -169.3522633        0.2279266425     after     16 steps, step:  0.16153E-01
 mylbfgs> Energy and RMS force=    -169.3659167        0.1943909166     after     17 steps, step:  0.11659E-01
 mylbfgs> Energy and RMS force=    -169.3906226        0.2097169001     after     18 steps, step:  0.35152E-01
 mylbfgs> Energy and RMS force=    -169.4137863        0.4513894154     after     19 steps, step:  0.73442E-01
 mylbfgs> Energy and RMS force=    -169.4422603        0.2369276818     after     20 steps, step:  0.23510E-01
 mylbfgs> Energy and RMS force=    -169.4659558        0.2100422962     after     21 steps, step:  0.32643E-01
 mylbfgs> Energy and RMS force=    -169.4849350        0.2477305073     after     22 steps, step:  0.33974E-01
 mylbfgs> Energy and RMS force=    -169.4975890        0.5095340867     after     23 steps, step:  0.79255E-01
 mylbfgs> Energy and RMS force=    -169.5306451        0.1996305284     after     24 steps, step:  0.17041E-01
 mylbfgs> Energy and RMS force=    -169.5462551        0.1727116105     after     25 steps, step:  0.12407E-01
 mylbfgs> Energy and RMS force=    -169.5738082        0.2446621151     after     26 steps, step:  0.40418E-01
 mylbfgs> Energy and RMS force=    -169.5841487        0.6992334572     after     27 steps, step:  0.88703E-01
 mylbfgs> Energy and RMS force=    -169.6264010        0.2509656513     after     28 steps, step:  0.13528E-01
 mylbfgs> Energy and RMS force=    -169.6461251        0.2005919707     after     29 steps, step:  0.21273E-01
 mylbfgs> Energy and RMS force=    -169.6705288        0.2506376452     after     30 steps, step:  0.46690E-01
 mylbfgs> Energy and RMS force=    -169.6910596        0.3599913306     after     31 steps, step:  0.39225E-01
 mylbfgs> Energy and RMS force=    -169.6994871        0.3073150298     after     32 steps, step:  0.17356E-01
 mylbfgs> Energy and RMS force=    -169.7079837        0.1219216503     after     33 steps, step:  0.13458E-01
 mylbfgs> Energy and RMS force=    -169.7123288        0.8946176323E-01 after     34 steps, step:  0.77224E-02
 mylbfgs> Energy and RMS force=    -169.7182690        0.9942652401E-01 after     35 steps, step:  0.17486E-01
 mylbfgs> Energy and RMS force=    -169.7224877        0.1304763666     after     36 steps, step:  0.19037E-01
 mylbfgs> Energy and RMS force=    -169.7252196        0.1168978042     after     37 steps, step:  0.15782E-01
 mylbfgs> Energy and RMS force=    -169.7272341        0.6866599014E-01 after     38 steps, step:  0.29525E-02
 mylbfgs> Energy and RMS force=    -169.7298542        0.7154341300E-01 after     39 steps, step:  0.70102E-02
 mylbfgs> Energy and RMS force=    -169.7327778        0.8124525588E-01 after     40 steps, step:  0.12074E-01
 mylbfgs> Energy and RMS force=    -169.7360965        0.1640457182     after     41 steps, step:  0.25911E-01
 mylbfgs> Energy and RMS force=    -169.7402452        0.7916231174E-01 after     42 steps, step:  0.18047E-01
 mylbfgs> Energy and RMS force=    -169.7423641        0.5920040001E-01 after     43 steps, step:  0.64956E-02
 mylbfgs> Energy and RMS force=    -169.7443489        0.6793269236E-01 after     44 steps, step:  0.15049E-01
 mylbfgs> Energy and RMS force=    -169.7450851        0.1077081158     after     45 steps, step:  0.11415E-01
 mylbfgs> Energy and RMS force=    -169.7461270        0.4383446841E-01 after     46 steps, step:  0.16980E-02
 mylbfgs> Energy and RMS force=    -169.7466878        0.3043706590E-01 after     47 steps, step:  0.30286E-02
 mylbfgs> Energy and RMS force=    -169.7471992        0.3891201208E-01 after     48 steps, step:  0.51133E-02
 mylbfgs> Energy and RMS force=    -169.7481710        0.4434281146E-01 after     49 steps, step:  0.93693E-02
 mylbfgs> Energy and RMS force=    -169.7481726        0.1238281248     after     50 steps, step:  0.17562E-01
 mylbfgs> Energy and RMS force=    -169.7495006        0.3772036965E-01 after     51 steps, step:  0.18404E-02
 mylbfgs> Energy and RMS force=    -169.7498692        0.2568763439E-01 after     52 steps, step:  0.20037E-02
 mylbfgs> Energy and RMS force=    -169.7504078        0.3075912187E-01 after     53 steps, step:  0.67584E-02
 mylbfgs> Energy and RMS force=    -169.7509969        0.4528700118E-01 after     54 steps, step:  0.10139E-01
 mylbfgs> Energy and RMS force=    -169.7517105        0.3279363641E-01 after     55 steps, step:  0.16552E-01
 mylbfgs> Energy and RMS force=    -169.7522301        0.2711415531E-01 after     56 steps, step:  0.84383E-02
 mylbfgs> Energy and RMS force=    -169.7531602        0.3762540883E-01 after     57 steps, step:  0.21421E-01
 mylbfgs> Energy and RMS force=    -169.7538386        0.9864270142E-01 after     58 steps, step:  0.35272E-01
 mylbfgs> Energy and RMS force=    -169.7550576        0.6105656465E-01 after     59 steps, step:  0.12184E-01
 mylbfgs> Energy and RMS force=    -169.7573820        0.7113853248E-01 after     60 steps, step:  0.42738E-01
 mylbfgs> Energy and RMS force=    -169.7593453        0.9594790258E-01 after     61 steps, step:  0.23993E-01
 mylbfgs> Energy and RMS force=    -169.7639903        0.1695535000     after     62 steps, step:  0.89655E-01
 mylbfgs> Energy and RMS force=    -169.7708398        0.2764436784     after     63 steps, step:  0.47207E-01
 mylbfgs> Energy and RMS force=    -169.7847693        0.2031156539     after     64 steps, step:  0.36996E-01
 mylbfgs> Energy and RMS force=    -169.8058647        0.2598078104     after     65 steps, step:  0.36640E-01
 energy increase:    -169.805864714676     to     -169.805549146969     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8079903        0.2616754677     after     66 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.8245871        0.3868046044     after     67 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8390617        0.2518263488     after     68 steps, step:  0.15072E-01
 mylbfgs> Energy and RMS force=    -169.8463079        0.1043777472     after     69 steps, step:  0.32950E-01
 mylbfgs> Energy and RMS force=    -169.8509912        0.9148035605E-01 after     70 steps, step:  0.18962E-01
 mylbfgs> Energy and RMS force=    -169.8568381        0.9538159486E-01 after     71 steps, step:  0.24455E-01
 mylbfgs> Energy and RMS force=    -169.8615033        0.1413102575     after     72 steps, step:  0.23195E-01
 mylbfgs> Energy and RMS force=    -169.8656559        0.9195452396E-01 after     73 steps, step:  0.11795E-01
 mylbfgs> Energy and RMS force=    -169.8688033        0.7556434005E-01 after     74 steps, step:  0.94162E-02
 mylbfgs> Energy and RMS force=    -169.8730625        0.8443267979E-01 after     75 steps, step:  0.17491E-01
 mylbfgs> Energy and RMS force=    -169.8763934        0.1444147924     after     76 steps, step:  0.26996E-01
 mylbfgs> Energy and RMS force=    -169.8801449        0.7188259372E-01 after     77 steps, step:  0.68830E-02
 mylbfgs> Energy and RMS force=    -169.8833518        0.5839006810E-01 after     78 steps, step:  0.14235E-01
 mylbfgs> Energy and RMS force=    -169.8852121        0.5640194711E-01 after     79 steps, step:  0.12477E-01
 energy increase:    -169.885212140315     to     -169.885128551100     decreasing step to  0.21250168E-02
 mylbfgs> Energy and RMS force=    -169.8855894        0.4659424901E-01 after     80 steps, step:  0.21250E-02
 mylbfgs> Energy and RMS force=    -169.8868708        0.2326152547E-01 after     81 steps, step:  0.13074E-01
 mylbfgs> Energy and RMS force=    -169.8871808        0.2960919546E-01 after     82 steps, step:  0.37973E-02
 mylbfgs> Energy and RMS force=    -169.8874869        0.1913341595E-01 after     83 steps, step:  0.31422E-02
 mylbfgs> Energy and RMS force=    -169.8876593        0.1672105531E-01 after     84 steps, step:  0.17154E-02
 mylbfgs> Energy and RMS force=    -169.8879695        0.2608789017E-01 after     85 steps, step:  0.54229E-02
 mylbfgs> Energy and RMS force=    -169.8881712        0.3247495997E-01 after     86 steps, step:  0.46116E-02
 mylbfgs> Energy and RMS force=    -169.8883648        0.1907595925E-01 after     87 steps, step:  0.14266E-02
 mylbfgs> Energy and RMS force=    -169.8885842        0.1412251125E-01 after     88 steps, step:  0.39034E-02
 mylbfgs> Energy and RMS force=    -169.8887213        0.1659363715E-01 after     89 steps, step:  0.34898E-02
 mylbfgs> Energy and RMS force=    -169.8888822        0.1894361443E-01 after     90 steps, step:  0.72961E-02
 mylbfgs> Energy and RMS force=    -169.8889797        0.1271130545E-01 after     91 steps, step:  0.20351E-02
 mylbfgs> Energy and RMS force=    -169.8890462        0.1129778823E-01 after     92 steps, step:  0.14670E-02
 mylbfgs> Energy and RMS force=    -169.8891345        0.1295915836E-01 after     93 steps, step:  0.32954E-02
 mylbfgs> Energy and RMS force=    -169.8892137        0.2118295177E-01 after     94 steps, step:  0.60642E-02
 mylbfgs> Energy and RMS force=    -169.8893086        0.1323208773E-01 after     95 steps, step:  0.21470E-02
 mylbfgs> Energy and RMS force=    -169.8894654        0.1450385376E-01 after     96 steps, step:  0.67179E-02
 mylbfgs> Energy and RMS force=    -169.8896260        0.2045806076E-01 after     97 steps, step:  0.85304E-02
 mylbfgs> Energy and RMS force=    -169.8905594        0.4140610197E-01 after     98 steps, step:  0.42873E-01
 energy increase:    -169.890559383644     to     -169.880851108895     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8906265        0.5485170748E-01 after     99 steps, step:  0.10000E-01
 energy increase:    -169.890626471523     to     -169.882712731698     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.8909066        0.6154108350E-01 after    100 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.8912671        0.1015870553     after    101 steps, step:  0.28909E-01
 mylbfgs> Energy and RMS force=    -169.8914837        0.7772527941E-01 after    102 steps, step:  0.19496E-01
 mylbfgs> Energy and RMS force=    -169.8923024        0.1718296751     after    103 steps, step:  0.65088E-01
 mylbfgs> Energy and RMS force=    -169.8975085        0.8448126712E-01 after    104 steps, step:  0.49775E-02
 mylbfgs> Energy and RMS force=    -169.9020069        0.1047335109     after    105 steps, step:  0.49186E-01
 mylbfgs> Energy and RMS force=    -169.9021570        0.1499994677     after    106 steps, step:  0.21049E-01
 mylbfgs> Energy and RMS force=    -169.9109303        0.1270542460     after    107 steps, step:  0.45298E-01
 mylbfgs> Energy and RMS force=    -169.9139664        0.8479640374E-01 after    108 steps, step:  0.95022E-02
 mylbfgs> Energy and RMS force=    -169.9160043        0.5148025910E-01 after    109 steps, step:  0.88154E-02
 mylbfgs> Energy and RMS force=    -169.9183927        0.4703401084E-01 after    110 steps, step:  0.18716E-01
 mylbfgs> Energy and RMS force=    -169.9201507        0.6919430189E-01 after    111 steps, step:  0.13780E-01
 mylbfgs> Energy and RMS force=    -169.9213952        0.5543497648E-01 after    112 steps, step:  0.11575E-01
 mylbfgs> Energy and RMS force=    -169.9222012        0.4227113380E-01 after    113 steps, step:  0.28074E-02
 mylbfgs> Energy and RMS force=    -169.9239452        0.4911834802E-01 after    114 steps, step:  0.95409E-02
 mylbfgs> Energy and RMS force=    -169.9257050        0.6119963888E-01 after    115 steps, step:  0.12814E-01
 mylbfgs> Energy and RMS force=    -169.9272887        0.8157539356E-01 after    116 steps, step:  0.25243E-01
 mylbfgs> Energy and RMS force=    -169.9289183        0.3864466324E-01 after    117 steps, step:  0.47415E-02
 mylbfgs> Energy and RMS force=    -169.9298702        0.3362647742E-01 after    118 steps, step:  0.62311E-02
 mylbfgs> Energy and RMS force=    -169.9304833        0.4478830252E-01 after    119 steps, step:  0.82883E-02
 mylbfgs> Energy and RMS force=    -169.9311185        0.3210759256E-01 after    120 steps, step:  0.98615E-02
 mylbfgs> Energy and RMS force=    -169.9314931        0.2446397883E-01 after    121 steps, step:  0.47103E-02
 mylbfgs> Energy and RMS force=    -169.9317458        0.1795309211E-01 after    122 steps, step:  0.50184E-02
 mylbfgs> Energy and RMS force=    -169.9319084        0.1402841160E-01 after    123 steps, step:  0.18630E-02
 mylbfgs> Energy and RMS force=    -169.9321182        0.1619162426E-01 after    124 steps, step:  0.39535E-02
 mylbfgs> Energy and RMS force=    -169.9322115        0.3390480769E-01 after    125 steps, step:  0.50441E-02
 mylbfgs> Energy and RMS force=    -169.9323746        0.1436682976E-01 after    126 steps, step:  0.96476E-03
 mylbfgs> Energy and RMS force=    -169.9324830        0.1268351505E-01 after    127 steps, step:  0.16661E-02
 mylbfgs> Energy and RMS force=    -169.9325800        0.1429797305E-01 after    128 steps, step:  0.23913E-02
 mylbfgs> Energy and RMS force=    -169.9326686        0.2832917346E-01 after    129 steps, step:  0.46340E-02
 mylbfgs> Energy and RMS force=    -169.9327632        0.1132304680E-01 after    130 steps, step:  0.21690E-02
 mylbfgs> Energy and RMS force=    -169.9327893        0.7329460516E-02 after    131 steps, step:  0.57149E-03
 mylbfgs> Energy and RMS force=    -169.9328271        0.6143722630E-02 after    132 steps, step:  0.84541E-03
 mylbfgs> Energy and RMS force=    -169.9328749        0.1283656535E-01 after    133 steps, step:  0.23192E-02
 mylbfgs> Energy and RMS force=    -169.9329242        0.9803197632E-02 after    134 steps, step:  0.29749E-02
 mylbfgs> Energy and RMS force=    -169.9329564        0.6717325841E-02 after    135 steps, step:  0.18133E-02
 mylbfgs> Energy and RMS force=    -169.9329820        0.4862664340E-02 after    136 steps, step:  0.20423E-02
 mylbfgs> Energy and RMS force=    -169.9329945        0.8214629987E-02 after    137 steps, step:  0.12244E-02
 mylbfgs> Energy and RMS force=    -169.9330078        0.4068046823E-02 after    138 steps, step:  0.39800E-03
 mylbfgs> Energy and RMS force=    -169.9330153        0.3466446368E-02 after    139 steps, step:  0.39501E-03
 mylbfgs> Energy and RMS force=    -169.9330227        0.4274999463E-02 after    140 steps, step:  0.55452E-03
 mylbfgs> Energy and RMS force=    -169.9330300        0.3978179280E-02 after    141 steps, step:  0.78245E-03
 mylbfgs> Energy and RMS force=    -169.9330344        0.2803228472E-02 after    142 steps, step:  0.32481E-03
 mylbfgs> Energy and RMS force=    -169.9330370        0.1967978163E-02 after    143 steps, step:  0.25671E-03
 mylbfgs> Energy and RMS force=    -169.9330386        0.1472519337E-02 after    144 steps, step:  0.19674E-03
 mylbfgs> Energy and RMS force=    -169.9330407        0.1804877446E-02 after    145 steps, step:  0.49701E-03
 mylbfgs> Energy and RMS force=    -169.9330411        0.3071423870E-02 after    146 steps, step:  0.35409E-03
 mylbfgs> Energy and RMS force=    -169.9330422        0.1110710803E-02 after    147 steps, step:  0.82630E-04
 mylbfgs> Energy and RMS force=    -169.9330426        0.8182662624E-03 after    148 steps, step:  0.54399E-04
 mylbfgs> Energy and RMS force=    -169.9330433        0.1025215668E-02 after    149 steps, step:  0.16244E-03
 mylbfgs> Energy and RMS force=    -169.9330441        0.1356789146E-02 after    150 steps, step:  0.24552E-03
 mylbfgs> Energy and RMS force=    -169.9330444        0.3493991424E-02 after    151 steps, step:  0.66595E-03
 mylbfgs> Energy and RMS force=    -169.9330459        0.9553414060E-03 after    152 steps, step:  0.10526E-03
 mylbfgs> Energy and RMS force=    -169.9330462        0.8082787482E-03 after    153 steps, step:  0.58408E-04
 mylbfgs> Energy and RMS force=    -169.9330468        0.8780453001E-03 after    154 steps, step:  0.17237E-03
 mylbfgs> Energy and RMS force=    -169.9330471        0.2379647937E-02 after    155 steps, step:  0.38240E-03
 mylbfgs> Energy and RMS force=    -169.9330478        0.7680478676E-03 after    156 steps, step:  0.11465E-03
 mylbfgs> Energy and RMS force=    -169.9330480        0.5121957534E-03 after    157 steps, step:  0.75588E-04
 mylbfgs> Energy and RMS force=    -169.9330482        0.5846050222E-03 after    158 steps, step:  0.12877E-03
 mylbfgs> Energy and RMS force=    -169.9330483        0.1740682497E-02 after    159 steps, step:  0.20854E-03
 mylbfgs> Energy and RMS force=    -169.9330485        0.5664375614E-03 after    160 steps, step:  0.42827E-04
 mylbfgs> Energy and RMS force=    -169.9330486        0.3297990988E-03 after    161 steps, step:  0.38776E-04
 mylbfgs> Energy and RMS force=    -169.9330487        0.3788966554E-03 after    162 steps, step:  0.59010E-04
 mylbfgs> Energy and RMS force=    -169.9330488        0.4120577222E-03 after    163 steps, step:  0.82016E-04
 mylbfgs> Energy and RMS force=    -169.9330489        0.1180210084E-02 after    164 steps, step:  0.18724E-03
 mylbfgs> Energy and RMS force=    -169.9330490        0.3836843917E-03 after    165 steps, step:  0.36161E-04
 mylbfgs> Energy and RMS force=    -169.9330491        0.2915611121E-03 after    166 steps, step:  0.24350E-04
 mylbfgs> Energy and RMS force=    -169.9330492        0.3470903669E-03 after    167 steps, step:  0.92150E-04
 mylbfgs> Energy and RMS force=    -169.9330492        0.8308654052E-03 after    168 steps, step:  0.14108E-03
 mylbfgs> Energy and RMS force=    -169.9330493        0.3166191673E-03 after    169 steps, step:  0.50916E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1625150834E-03 after    170 steps, step:  0.40392E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1696448539E-03 after    171 steps, step:  0.33037E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.4217709526E-03 after    172 steps, step:  0.58636E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1571117620E-03 after    173 steps, step:  0.12045E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1166924026E-03 after    174 steps, step:  0.14573E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.1226380810E-03 after    175 steps, step:  0.20640E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.2660783387E-03 after    176 steps, step:  0.34112E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.8583549593E-04 after    177 steps, step:  0.10226E-04
 mylbfgs> Energy and RMS force=    -169.9330494        0.6105094330E-04 after    178 steps, step:  0.36245E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.5786965423E-04 after    179 steps, step:  0.86099E-05
 mylbfgs> Energy and RMS force=    -169.9330494        0.1041681408E-03 after    180 steps, step:  0.18405E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.4612295461E-04 after    181 steps, step:  0.12627E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.3460302444E-04 after    182 steps, step:  0.43239E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3377362367E-04 after    183 steps, step:  0.60585E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.7162079429E-04 after    184 steps, step:  0.11020E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.3253513088E-04 after    185 steps, step:  0.51933E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3155342695E-04 after    186 steps, step:  0.48793E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3896187951E-04 after    187 steps, step:  0.81445E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1121060127E-03 after    188 steps, step:  0.21067E-04
 mylbfgs> Energy and RMS force=    -169.9330495        0.3388600524E-04 after    189 steps, step:  0.21803E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.2186699958E-04 after    190 steps, step:  0.27061E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.2341045829E-04 after    191 steps, step:  0.60026E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.5549514533E-04 after    192 steps, step:  0.77299E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1955378374E-04 after    193 steps, step:  0.28153E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1354526442E-04 after    194 steps, step:  0.15574E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1496373920E-04 after    195 steps, step:  0.22487E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.3049620796E-04 after    196 steps, step:  0.39415E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1168778733E-04 after    197 steps, step:  0.21003E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.8048057974E-05 after    198 steps, step:  0.42816E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.8065900606E-05 after    199 steps, step:  0.10387E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1127640533E-04 after    200 steps, step:  0.19260E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1377038761E-04 after    201 steps, step:  0.36085E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.7742845930E-05 after    202 steps, step:  0.90060E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.7519854386E-05 after    203 steps, step:  0.11609E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.1058779971E-04 after    204 steps, step:  0.20641E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.8803117307E-05 after    205 steps, step:  0.23869E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.5176667785E-05 after    206 steps, step:  0.50264E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.4315449592E-05 after    207 steps, step:  0.11646E-05
 mylbfgs> Energy and RMS force=    -169.9330495        0.5467308474E-05 after    208 steps, step:  0.78012E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.3612934452E-05 after    209 steps, step:  0.63453E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.5807130748E-05 after    210 steps, step:  0.92174E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.2732996277E-05 after    211 steps, step:  0.26556E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.1945059507E-05 after    212 steps, step:  0.11466E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.1430785899E-05 after    213 steps, step:  0.34723E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.3252259682E-05 after    214 steps, step:  0.37777E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.1627586479E-05 after    215 steps, step:  0.20306E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.1068316453E-05 after    216 steps, step:  0.30796E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.1005973498E-05 after    217 steps, step:  0.20897E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.3791478995E-05 after    218 steps, step:  0.45176E-06
 mylbfgs> Energy and RMS force=    -169.9330495        0.9446567581E-06 after    219 steps, step:  0.92325E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0027392621
 mylbfgs> Final energy is   -169.93304946010886    
 Minus side of path:                     220 steps. Energy=    -169.9330495       time=       0.01
 path> number of entries in EofS file=   358
 Frames will be dumped to points.path.xyz with probability     0.1471/    0.0913 steps on the plus/minus sides
 Transition state will be frame number     17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2861457 0.59652         -168.6896280  1.2434         -169.9330495   4.372   2.073   2.579  14.734
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.933049460108862 RMS=        0.000000944656758
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
        *NEW* (Placed in 21)                                    Known (#20)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807326
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.753998688     for      1 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807333
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.667257249     for      2 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807332
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.979248463     for      3 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807330
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.155495175     for      4 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465118 RMS=        0.000000946807322
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.147537142     for      5 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465146 RMS=        0.000000946807329
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.209194177     for      6 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807326
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.626610773     for      7 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807316
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.306690336     for      8 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465089 RMS=        0.000000946807316
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.817553730     for      9 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465146 RMS=        0.000000946807319
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.160933622     for     10 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465146 RMS=        0.000000946807312
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.183173405     for     11 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465174 RMS=        0.000000946807313
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.149185552     for     12 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465174 RMS=        0.000000946807311
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.819780909     for     13 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465174 RMS=        0.000000946807313
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.405992770     for     14 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465118 RMS=        0.000000946807318
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.552896620     for     15 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465203 RMS=        0.000000946807313
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.046073305     for     16 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465203 RMS=        0.000000946807314
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.412232506     for     17 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465231 RMS=        0.000000946807308
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.491580868     for     18 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465203 RMS=        0.000000946807309
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.618422001     for     19 and     21
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670465174 RMS=        0.000000946807310
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.072732668     for     20 and     21
 Unconnected minimum 21 found its way to S set.

 >>>>>  Path run for ts 19 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.314538E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.216869361769        -169.225293485541        -169.235179351057       -0.183099892882979E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.235179351066        -169.239576899098       -0.227075373293530E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.239576899101        -169.240257041395       -0.233876796264383E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240257041395        -169.239470407733       -0.233876796259267E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240247716052        -169.240257041395       -0.233876796262962E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240257041395        -169.240082127926       -0.233876796260120E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240294171856        -169.240257041395       -0.234248100871923E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240291517379        -169.240294171856       -0.234248100873344E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240294171856        -169.240286141513       -0.234248100870502E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240295415554        -169.240294171856       -0.234260537854425E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240294782957        -169.240295415554       -0.234260537852720E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240295415554        -169.240295272704       -0.234260537854993E-01
 path> golden section + pushoff, energy, delta, step:     -169.240295415554       -0.234260537854993E-01    0.167494832018258    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2402954        0.1725739549     after      0 steps
 energy increase:    -169.240295377042     to     -167.827115503907     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.2430038        0.2507195524     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.2485470        0.8515402958E-01 after      2 steps, step:  0.34745E-02
 mylbfgs> Energy and RMS force=    -169.2502214        0.6705437564E-01 after      3 steps, step:  0.24232E-02
 mylbfgs> Energy and RMS force=    -169.2533049        0.8195459385E-01 after      4 steps, step:  0.74381E-02
 mylbfgs> Energy and RMS force=    -169.2560537        0.1067478393     after      5 steps, step:  0.90812E-02
 mylbfgs> Energy and RMS force=    -169.2595873        0.9832483990E-01 after      6 steps, step:  0.16024E-01
 mylbfgs> Energy and RMS force=    -169.2634189        0.8732705873E-01 after      7 steps, step:  0.11745E-01
 mylbfgs> Energy and RMS force=    -169.2719576        0.1298624371     after      8 steps, step:  0.33664E-01
 mylbfgs> Energy and RMS force=    -169.2801211        0.2582857519     after      9 steps, step:  0.54245E-01
 mylbfgs> Energy and RMS force=    -169.2911389        0.1638278079     after     10 steps, step:  0.19447E-01
 mylbfgs> Energy and RMS force=    -169.3009436        0.1105797537     after     11 steps, step:  0.14322E-01
 mylbfgs> Energy and RMS force=    -169.3065357        0.1197024338     after     12 steps, step:  0.24282E-01
 mylbfgs> Energy and RMS force=    -169.3121352        0.1339937997     after     13 steps, step:  0.20759E-01
 mylbfgs> Energy and RMS force=    -169.3163864        0.7727549029E-01 after     14 steps, step:  0.88347E-02
 mylbfgs> Energy and RMS force=    -169.3181233        0.6906622109E-01 after     15 steps, step:  0.48285E-02
 mylbfgs> Energy and RMS force=    -169.3201888        0.5493495501E-01 after     16 steps, step:  0.73701E-02
 mylbfgs> Energy and RMS force=    -169.3221937        0.1032159589     after     17 steps, step:  0.17713E-01
 mylbfgs> Energy and RMS force=    -169.3238314        0.6781234864E-01 after     18 steps, step:  0.90286E-02
 mylbfgs> Energy and RMS force=    -169.3246772        0.4515817751E-01 after     19 steps, step:  0.25923E-02
 mylbfgs> Energy and RMS force=    -169.3255450        0.3908066318E-01 after     20 steps, step:  0.50601E-02
 mylbfgs> Energy and RMS force=    -169.3266029        0.6147591161E-01 after     21 steps, step:  0.94948E-02
 mylbfgs> Energy and RMS force=    -169.3278072        0.4072106639E-01 after     22 steps, step:  0.11854E-01
 mylbfgs> Energy and RMS force=    -169.3285161        0.3454159435E-01 after     23 steps, step:  0.61534E-02
 mylbfgs> Energy and RMS force=    -169.3288313        0.4980735001E-01 after     24 steps, step:  0.72203E-02
 mylbfgs> Energy and RMS force=    -169.3291371        0.2112827431E-01 after     25 steps, step:  0.20007E-02
 mylbfgs> Energy and RMS force=    -169.3292695        0.2052378916E-01 after     26 steps, step:  0.12423E-02
 mylbfgs> Energy and RMS force=    -169.3295728        0.2652674301E-01 after     27 steps, step:  0.31025E-02
 mylbfgs> Energy and RMS force=    -169.3295764        0.6700213759E-01 after     28 steps, step:  0.57779E-02
 mylbfgs> Energy and RMS force=    -169.3299423        0.2035097928E-01 after     29 steps, step:  0.10851E-02
 mylbfgs> Energy and RMS force=    -169.3300743        0.1478057454E-01 after     30 steps, step:  0.19603E-02
 mylbfgs> Energy and RMS force=    -169.3302495        0.1793612661E-01 after     31 steps, step:  0.45321E-02
 mylbfgs> Energy and RMS force=    -169.3304028        0.2367715914E-01 after     32 steps, step:  0.38958E-02
 mylbfgs> Energy and RMS force=    -169.3305181        0.1590626983E-01 after     33 steps, step:  0.39371E-02
 mylbfgs> Energy and RMS force=    -169.3305877        0.1190121897E-01 after     34 steps, step:  0.10337E-02
 mylbfgs> Energy and RMS force=    -169.3306969        0.1205640739E-01 after     35 steps, step:  0.26903E-02
 mylbfgs> Energy and RMS force=    -169.3307486        0.2543951910E-01 after     36 steps, step:  0.27239E-02
 mylbfgs> Energy and RMS force=    -169.3308172        0.1262317748E-01 after     37 steps, step:  0.81091E-03
 mylbfgs> Energy and RMS force=    -169.3308818        0.1057962642E-01 after     38 steps, step:  0.20495E-02
 mylbfgs> Energy and RMS force=    -169.3309246        0.1168294711E-01 after     39 steps, step:  0.16954E-02
 mylbfgs> Energy and RMS force=    -169.3309303        0.3473156460E-01 after     40 steps, step:  0.46076E-02
 mylbfgs> Energy and RMS force=    -169.3310210        0.8386677307E-02 after     41 steps, step:  0.45559E-03
 mylbfgs> Energy and RMS force=    -169.3310354        0.6249087517E-02 after     42 steps, step:  0.32886E-03
 mylbfgs> Energy and RMS force=    -169.3310612        0.7198204165E-02 after     43 steps, step:  0.74889E-03
 mylbfgs> Energy and RMS force=    -169.3310910        0.1047961154E-01 after     44 steps, step:  0.14595E-02
 mylbfgs> Energy and RMS force=    -169.3311177        0.8095104138E-02 after     45 steps, step:  0.19668E-02
 mylbfgs> Energy and RMS force=    -169.3311354        0.5637277895E-02 after     46 steps, step:  0.79804E-03
 mylbfgs> Energy and RMS force=    -169.3311546        0.5192232711E-02 after     47 steps, step:  0.13012E-02
 mylbfgs> Energy and RMS force=    -169.3311707        0.8017165895E-02 after     48 steps, step:  0.13282E-02
 mylbfgs> Energy and RMS force=    -169.3311829        0.4356321785E-02 after     49 steps, step:  0.14026E-02
 mylbfgs> Energy and RMS force=    -169.3311872        0.2939310984E-02 after     50 steps, step:  0.21519E-03
 mylbfgs> Energy and RMS force=    -169.3311904        0.2620748045E-02 after     51 steps, step:  0.21760E-03
 mylbfgs> Energy and RMS force=    -169.3311949        0.3984756378E-02 after     52 steps, step:  0.49346E-03
 mylbfgs> Energy and RMS force=    -169.3311973        0.4333214920E-02 after     53 steps, step:  0.52643E-03
 mylbfgs> Energy and RMS force=    -169.3311992        0.1433583804E-02 after     54 steps, step:  0.99227E-04
 mylbfgs> Energy and RMS force=    -169.3311998        0.1090157707E-02 after     55 steps, step:  0.63182E-04
 mylbfgs> Energy and RMS force=    -169.3312003        0.1108884561E-02 after     56 steps, step:  0.11407E-03
 mylbfgs> Energy and RMS force=    -169.3312006        0.3102337077E-02 after     57 steps, step:  0.25208E-03
 mylbfgs> Energy and RMS force=    -169.3312014        0.9373106350E-03 after     58 steps, step:  0.44936E-04
 mylbfgs> Energy and RMS force=    -169.3312016        0.7224004143E-03 after     59 steps, step:  0.50228E-04
 mylbfgs> Energy and RMS force=    -169.3312019        0.7315968954E-03 after     60 steps, step:  0.10782E-03
 mylbfgs> Energy and RMS force=    -169.3312022        0.1316840844E-02 after     61 steps, step:  0.14479E-03
 mylbfgs> Energy and RMS force=    -169.3312023        0.7068028704E-03 after     62 steps, step:  0.87584E-04
 mylbfgs> Energy and RMS force=    -169.3312024        0.3855036991E-03 after     63 steps, step:  0.30153E-04
 mylbfgs> Energy and RMS force=    -169.3312024        0.2892175771E-03 after     64 steps, step:  0.23271E-04
 mylbfgs> Energy and RMS force=    -169.3312025        0.4131977514E-03 after     65 steps, step:  0.55143E-04
 mylbfgs> Energy and RMS force=    -169.3312025        0.6359142001E-03 after     66 steps, step:  0.65412E-04
 mylbfgs> Energy and RMS force=    -169.3312026        0.2601928422E-03 after     67 steps, step:  0.15309E-04
 mylbfgs> Energy and RMS force=    -169.3312026        0.1994876392E-03 after     68 steps, step:  0.22058E-04
 mylbfgs> Energy and RMS force=    -169.3312026        0.1892075267E-03 after     69 steps, step:  0.34272E-04
 mylbfgs> Energy and RMS force=    -169.3312027        0.6009465501E-03 after     70 steps, step:  0.71155E-04
 mylbfgs> Energy and RMS force=    -169.3312027        0.2095563747E-03 after     71 steps, step:  0.40892E-04
 mylbfgs> Energy and RMS force=    -169.3312027        0.1748063905E-03 after     72 steps, step:  0.27769E-04
 mylbfgs> Energy and RMS force=    -169.3312028        0.2393319490E-03 after     73 steps, step:  0.39787E-04
 mylbfgs> Energy and RMS force=    -169.3312028        0.6872805918E-03 after     74 steps, step:  0.82293E-04
 mylbfgs> Energy and RMS force=    -169.3312028        0.2649933874E-03 after     75 steps, step:  0.12789E-04
 mylbfgs> Energy and RMS force=    -169.3312028        0.1896969044E-03 after     76 steps, step:  0.20347E-04
 mylbfgs> Energy and RMS force=    -169.3312028        0.2206403071E-03 after     77 steps, step:  0.37408E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.2921372342E-03 after     78 steps, step:  0.53703E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.3747983822E-03 after     79 steps, step:  0.70325E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.1285330195E-03 after     80 steps, step:  0.16654E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.1105202925E-03 after     81 steps, step:  0.62666E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.1015740174E-03 after     82 steps, step:  0.18805E-04
 energy increase:    -169.331202916415     to     -169.331202913023     decreasing step to  0.26388169E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.8929496942E-04 after     83 steps, step:  0.26388E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.7389651935E-04 after     84 steps, step:  0.22700E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.1060571338E-03 after     85 steps, step:  0.16609E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.7808501878E-04 after     86 steps, step:  0.15190E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.5395584019E-04 after     87 steps, step:  0.31645E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.5026319303E-04 after     88 steps, step:  0.79788E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.9676621651E-04 after     89 steps, step:  0.95583E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.4419676857E-04 after     90 steps, step:  0.45037E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.3300990591E-04 after     91 steps, step:  0.58902E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.3317102485E-04 after     92 steps, step:  0.47312E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.9981627952E-04 after     93 steps, step:  0.13043E-04
 mylbfgs> Energy and RMS force=    -169.3312029        0.2913584373E-04 after     94 steps, step:  0.45786E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.2115706573E-04 after     95 steps, step:  0.12754E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.2432605206E-04 after     96 steps, step:  0.38254E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.7537655445E-04 after     97 steps, step:  0.64742E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.2166104880E-04 after     98 steps, step:  0.91720E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1204562568E-04 after     99 steps, step:  0.12314E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.1242778698E-04 after    100 steps, step:  0.21600E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.1313184409E-04 after    101 steps, step:  0.21865E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.5134387413E-04 after    102 steps, step:  0.46679E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.9108585774E-05 after    103 steps, step:  0.15531E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.7145229109E-05 after    104 steps, step:  0.30120E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.6451080061E-05 after    105 steps, step:  0.11803E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.1536755766E-04 after    106 steps, step:  0.13240E-05
 mylbfgs> Energy and RMS force=    -169.3312029        0.6189289615E-05 after    107 steps, step:  0.37277E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.3949206473E-05 after    108 steps, step:  0.58137E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.4056104084E-05 after    109 steps, step:  0.61621E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1022736473E-04 after    110 steps, step:  0.98563E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.2697414450E-05 after    111 steps, step:  0.31179E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.2020059495E-05 after    112 steps, step:  0.15202E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1692051528E-05 after    113 steps, step:  0.25013E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.6610303822E-05 after    114 steps, step:  0.55067E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1747815624E-05 after    115 steps, step:  0.98846E-07
 mylbfgs> Energy and RMS force=    -169.3312029        0.1109613083E-05 after    116 steps, step:  0.73264E-07
 mylbfgs> Energy and RMS force=    -169.3312029        0.1203286363E-05 after    117 steps, step:  0.17576E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1416240109E-05 after    118 steps, step:  0.19237E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.3333239597E-05 after    119 steps, step:  0.37706E-06
 mylbfgs> Energy and RMS force=    -169.3312029        0.1031820680E-05 after    120 steps, step:  0.71715E-07
 mylbfgs> Energy and RMS force=    -169.3312029        0.8631113857E-06 after    121 steps, step:  0.54568E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014444936
 mylbfgs> Final energy is   -169.33120293622883    
 Plus  side of path:                     122 steps. Energy=    -169.3312029       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.216869361769        -169.225175128144        -169.235326778581       -0.184574168117138E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.235326778590        -169.240939257138       -0.240698953695357E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.240939257143        -169.243288031248       -0.264186694792841E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.243288031249        -169.244070197809       -0.272008360403788E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244070197809        -169.244235417851       -0.273660560820019E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244235417851        -169.244200445435       -0.273660560821725E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244203513926        -169.244235417851       -0.273660560822577E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244235417851        -169.244234969461       -0.273660560820588E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244227927485        -169.244235417851       -0.273660560822861E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244235417851        -169.244237095577       -0.273677338082052E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244237095577        -169.244236993357       -0.273677338081768E-01
path> energy at ts, C and D and diff=    -169.216869361769        -169.244236722795        -169.244237095577       -0.273677338082905E-01
 path> golden section - pushoff, energy, delta, step:     -169.244237095577       -0.273677338082905E-01   -0.189548819753617    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2442371        0.2292365623     after      0 steps
 energy increase:    -169.244237143521     to     -167.531803232097     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.2489798        0.2617620149     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.2548355        0.8991828780E-01 after      2 steps, step:  0.34759E-02
 mylbfgs> Energy and RMS force=    -169.2565960        0.6692959147E-01 after      3 steps, step:  0.24322E-02
 mylbfgs> Energy and RMS force=    -169.2591129        0.7172537575E-01 after      4 steps, step:  0.59840E-02
 mylbfgs> Energy and RMS force=    -169.2610865        0.8820059756E-01 after      5 steps, step:  0.68628E-02
 mylbfgs> Energy and RMS force=    -169.2632880        0.6720139913E-01 after      6 steps, step:  0.93732E-02
 mylbfgs> Energy and RMS force=    -169.2655984        0.6599710943E-01 after      7 steps, step:  0.89381E-02
 mylbfgs> Energy and RMS force=    -169.2691965        0.8043730479E-01 after      8 steps, step:  0.21712E-01
 mylbfgs> Energy and RMS force=    -169.2709175        0.1885148300     after      9 steps, step:  0.21675E-01
 mylbfgs> Energy and RMS force=    -169.2745014        0.8304712397E-01 after     10 steps, step:  0.42916E-02
 mylbfgs> Energy and RMS force=    -169.2766613        0.5608714216E-01 after     11 steps, step:  0.58620E-02
 mylbfgs> Energy and RMS force=    -169.2782180        0.6721985680E-01 after     12 steps, step:  0.82816E-02
 mylbfgs> Energy and RMS force=    -169.2788860        0.1823924014     after     13 steps, step:  0.18883E-01
 mylbfgs> Energy and RMS force=    -169.2819567        0.4933620658E-01 after     14 steps, step:  0.43104E-02
 mylbfgs> Energy and RMS force=    -169.2826740        0.4081548100E-01 after     15 steps, step:  0.21179E-02
 mylbfgs> Energy and RMS force=    -169.2836927        0.4691876530E-01 after     16 steps, step:  0.60037E-02
 mylbfgs> Energy and RMS force=    -169.2838199        0.1152478722     after     17 steps, step:  0.95097E-02
 mylbfgs> Energy and RMS force=    -169.2848823        0.3117966926E-01 after     18 steps, step:  0.16607E-02
 mylbfgs> Energy and RMS force=    -169.2851299        0.2051426183E-01 after     19 steps, step:  0.17925E-02
 mylbfgs> Energy and RMS force=    -169.2853901        0.2307044940E-01 after     20 steps, step:  0.35128E-02
 mylbfgs> Energy and RMS force=    -169.2856109        0.2983201298E-01 after     21 steps, step:  0.34620E-02
 mylbfgs> Energy and RMS force=    -169.2857313        0.2135380623E-01 after     22 steps, step:  0.26309E-02
 mylbfgs> Energy and RMS force=    -169.2857953        0.1281057083E-01 after     23 steps, step:  0.60619E-03
 mylbfgs> Energy and RMS force=    -169.2858797        0.1144108160E-01 after     24 steps, step:  0.11121E-02
 mylbfgs> Energy and RMS force=    -169.2859512        0.1224058426E-01 after     25 steps, step:  0.17615E-02
 energy increase:    -169.285951231885     to     -169.285935683234     decreasing step to  0.33666179E-03
 mylbfgs> Energy and RMS force=    -169.2859659        0.1036882416E-01 after     26 steps, step:  0.33666E-03
 mylbfgs> Energy and RMS force=    -169.2860265        0.7270722267E-02 after     27 steps, step:  0.24370E-02
 mylbfgs> Energy and RMS force=    -169.2860554        0.1058804063E-01 after     28 steps, step:  0.15009E-02
 mylbfgs> Energy and RMS force=    -169.2860718        0.1271819793E-01 after     29 steps, step:  0.14551E-02
 mylbfgs> Energy and RMS force=    -169.2860887        0.4946960824E-02 after     30 steps, step:  0.49795E-03
 mylbfgs> Energy and RMS force=    -169.2860961        0.4549845027E-02 after     31 steps, step:  0.28497E-03
 mylbfgs> Energy and RMS force=    -169.2861068        0.5295836857E-02 after     32 steps, step:  0.50071E-03
 mylbfgs> Energy and RMS force=    -169.2861102        0.1228295694E-01 after     33 steps, step:  0.82878E-03
 mylbfgs> Energy and RMS force=    -169.2861229        0.3020009123E-02 after     34 steps, step:  0.28450E-03
 mylbfgs> Energy and RMS force=    -169.2861265        0.2535513052E-02 after     35 steps, step:  0.24147E-03
 mylbfgs> Energy and RMS force=    -169.2861319        0.3665373610E-02 after     36 steps, step:  0.59417E-03
 mylbfgs> Energy and RMS force=    -169.2861349        0.5288874930E-02 after     37 steps, step:  0.54987E-03
 mylbfgs> Energy and RMS force=    -169.2861383        0.2272656100E-02 after     38 steps, step:  0.30733E-03
 mylbfgs> Energy and RMS force=    -169.2861399        0.1572563164E-02 after     39 steps, step:  0.17187E-03
 mylbfgs> Energy and RMS force=    -169.2861409        0.1506597483E-02 after     40 steps, step:  0.16781E-03
 energy increase:    -169.286140942939     to     -169.286140570242     decreasing step to  0.25741480E-04
 mylbfgs> Energy and RMS force=    -169.2861412        0.1353680115E-02 after     41 steps, step:  0.25741E-04
 mylbfgs> Energy and RMS force=    -169.2861422        0.1109843439E-02 after     42 steps, step:  0.20449E-03
 mylbfgs> Energy and RMS force=    -169.2861429        0.9527967452E-03 after     43 steps, step:  0.14273E-03
 energy increase:    -169.286142916758     to     -169.286142527716     decreasing step to  0.40115185E-04
 mylbfgs> Energy and RMS force=    -169.2861431        0.7972425904E-03 after     44 steps, step:  0.40115E-04
 mylbfgs> Energy and RMS force=    -169.2861440        0.8099162197E-03 after     45 steps, step:  0.31303E-03
 mylbfgs> Energy and RMS force=    -169.2861442        0.1968592391E-02 after     46 steps, step:  0.21165E-03
 mylbfgs> Energy and RMS force=    -169.2861446        0.6764909723E-03 after     47 steps, step:  0.64172E-04
 mylbfgs> Energy and RMS force=    -169.2861447        0.5724449148E-03 after     48 steps, step:  0.28815E-04
 mylbfgs> Energy and RMS force=    -169.2861449        0.5986082256E-03 after     49 steps, step:  0.75564E-04
 mylbfgs> Energy and RMS force=    -169.2861450        0.1142960404E-02 after     50 steps, step:  0.11863E-03
 mylbfgs> Energy and RMS force=    -169.2861452        0.6231296076E-03 after     51 steps, step:  0.76209E-04
 mylbfgs> Energy and RMS force=    -169.2861453        0.4791960920E-03 after     52 steps, step:  0.85080E-04
 mylbfgs> Energy and RMS force=    -169.2861454        0.5773585533E-03 after     53 steps, step:  0.85520E-04
 mylbfgs> Energy and RMS force=    -169.2861455        0.5687060911E-03 after     54 steps, step:  0.97356E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.2604916434E-03 after     55 steps, step:  0.13815E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.1939636642E-03 after     56 steps, step:  0.17132E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.1875112943E-03 after     57 steps, step:  0.20573E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.4329323918E-03 after     58 steps, step:  0.54173E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.1561144112E-03 after     59 steps, step:  0.85041E-05
 mylbfgs> Energy and RMS force=    -169.2861456        0.1141277575E-03 after     60 steps, step:  0.60363E-05
 mylbfgs> Energy and RMS force=    -169.2861456        0.1126203060E-03 after     61 steps, step:  0.18815E-04
 mylbfgs> Energy and RMS force=    -169.2861456        0.2506655602E-03 after     62 steps, step:  0.32070E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.7919642038E-04 after     63 steps, step:  0.74499E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.5739720895E-04 after     64 steps, step:  0.23283E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.6944943814E-04 after     65 steps, step:  0.53787E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.7874208598E-04 after     66 steps, step:  0.90136E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1773229682E-03 after     67 steps, step:  0.20203E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.6862192219E-04 after     68 steps, step:  0.68315E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3304699083E-04 after     69 steps, step:  0.18420E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3303839690E-04 after     70 steps, step:  0.27884E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4452552146E-04 after     71 steps, step:  0.49082E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.6189935242E-04 after     72 steps, step:  0.10812E-04
 mylbfgs> Energy and RMS force=    -169.2861457        0.3382405574E-04 after     73 steps, step:  0.29033E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.3301160495E-04 after     74 steps, step:  0.37410E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4389102298E-04 after     75 steps, step:  0.52948E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4039618331E-04 after     76 steps, step:  0.86396E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2857052791E-04 after     77 steps, step:  0.44070E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4039195372E-04 after     78 steps, step:  0.77151E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2453090316E-04 after     79 steps, step:  0.18130E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2041383792E-04 after     80 steps, step:  0.80087E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2386626602E-04 after     81 steps, step:  0.33818E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.4326320202E-04 after     82 steps, step:  0.44877E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.1329216181E-04 after     83 steps, step:  0.13572E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.8255235111E-05 after     84 steps, step:  0.74004E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.9698670542E-05 after     85 steps, step:  0.22329E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.7741405063E-05 after     86 steps, step:  0.13710E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2115086302E-04 after     87 steps, step:  0.26443E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.5220297698E-05 after     88 steps, step:  0.49376E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.4004242630E-05 after     89 steps, step:  0.32667E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.5643498464E-05 after     90 steps, step:  0.88191E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1788298117E-04 after     91 steps, step:  0.14677E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.5414774451E-05 after     92 steps, step:  0.27445E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.3352750824E-05 after     93 steps, step:  0.31237E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.3265963761E-05 after     94 steps, step:  0.77550E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2471233770E-05 after     95 steps, step:  0.59544E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1449543004E-04 after     96 steps, step:  0.10309E-05
 mylbfgs> Energy and RMS force=    -169.2861457        0.2269613817E-05 after     97 steps, step:  0.29076E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1690810761E-05 after     98 steps, step:  0.12920E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1852998771E-05 after     99 steps, step:  0.44637E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.6260855511E-05 after    100 steps, step:  0.46706E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.2064019229E-05 after    101 steps, step:  0.87500E-07
 mylbfgs> Energy and RMS force=    -169.2861457        0.1236405101E-05 after    102 steps, step:  0.13270E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1657771343E-05 after    103 steps, step:  0.22784E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.1791484946E-05 after    104 steps, step:  0.30762E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.4103307182E-05 after    105 steps, step:  0.40885E-06
 mylbfgs> Energy and RMS force=    -169.2861457        0.8163667252E-06 after    106 steps, step:  0.10945E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023736289
 mylbfgs> Final energy is   -169.28614567046631    
 Minus side of path:                     107 steps. Energy=    -169.2861457       time=       0.01
 path> number of entries in EofS file=   230
 Frames will be dumped to points.path.xyz with probability     0.1653/    0.1887 steps on the plus/minus sides
 Transition state will be frame number     23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3312029 0.11433         -169.2168694 0.69276E-01     -169.2861457   0.909   0.656   2.788  13.631
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.286145670466311 RMS=        0.000000816366725
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
        *NEW* (Placed in 22)                                    Known (#21)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111386
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.794511193     for      1 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111387
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.476531372     for      2 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228863 RMS=        0.000000863111377
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.000411171     for      3 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111377
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.155894720     for      4 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111385
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.151299188     for      5 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111391
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.036400492     for      6 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111395
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.511026547     for      7 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111401
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.228627630     for      8 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111402
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.752665505     for      9 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111403
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.992491628     for     10 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228863 RMS=        0.000000863111417
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.010932090     for     11 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228806 RMS=        0.000000863111402
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.951915747     for     12 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228863 RMS=        0.000000863111407
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.645298114     for     13 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111411
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.230278925     for     14 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228891 RMS=        0.000000863111416
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.484155376     for     15 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111412
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.181913799     for     16 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228863 RMS=        0.000000863111406
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.373704148     for     17 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111402
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.518232772     for     18 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228806 RMS=        0.000000863111403
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.668223263     for     19 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228834 RMS=        0.000000863111404
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.051619462     for     20 and     22
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.331202936228806 RMS=        0.000000863111406
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.6562005116     for     21 and     22
 Unconnected minimum 22 found its way to S set.

 >>>>>  Path run for ts 20 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.446001E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.722354331296        -168.735677328031        -168.756326220491       -0.339718891951861E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.756326220513        -168.772453247941       -0.500989166453394E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.772453247956        -168.783074398251       -0.607200669553265E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.783074398261        -168.789681561475       -0.673272301794441E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.789681561481        -168.793722340135       -0.713680088393858E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.793722340139        -168.796187735048       -0.738334037521327E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.796187735050        -168.797695268587       -0.753409372917133E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.797695268588        -168.798619824259       -0.762654929636142E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.798619824260        -168.799188262608       -0.768339313126205E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.799188262609        -168.799538386104       -0.771840548080434E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.799538386104        -168.799754305945       -0.773999746492962E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.799754305945        -168.799887569619       -0.775332383233547E-01
 path> golden section + pushoff, energy, delta, step:     -168.799887569619       -0.775332383233547E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7999287        0.2056153607     after      0 steps
 energy increase:    -168.799928721940     to     -167.667906142646     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8104852        0.1796941482     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8157825        0.1259222457     after      2 steps, step:  0.58408E-02
 mylbfgs> Energy and RMS force=    -168.8200943        0.1233524914     after      3 steps, step:  0.56685E-02
 mylbfgs> Energy and RMS force=    -168.8322740        0.1884159545     after      4 steps, step:  0.21256E-01
 mylbfgs> Energy and RMS force=    -168.8465890        0.3626368224     after      5 steps, step:  0.43142E-01
 mylbfgs> Energy and RMS force=    -168.8651444        0.2576892269     after      6 steps, step:  0.27772E-01
 mylbfgs> Energy and RMS force=    -168.8890615        0.1810916479     after      7 steps, step:  0.30228E-01
 mylbfgs> Energy and RMS force=    -168.9008538        0.1573548489     after      8 steps, step:  0.16484E-01
 mylbfgs> Energy and RMS force=    -168.9034748        0.2738909896     after      9 steps, step:  0.22465E-01
 mylbfgs> Energy and RMS force=    -168.9107330        0.8590821265E-01 after     10 steps, step:  0.70817E-02
 mylbfgs> Energy and RMS force=    -168.9126895        0.6689605088E-01 after     11 steps, step:  0.33416E-02
 mylbfgs> Energy and RMS force=    -168.9164084        0.8180745984E-01 after     12 steps, step:  0.97574E-02
 mylbfgs> Energy and RMS force=    -168.9196041        0.1866348365     after     13 steps, step:  0.17589E-01
 mylbfgs> Energy and RMS force=    -168.9239791        0.8747928469E-01 after     14 steps, step:  0.10258E-01
 mylbfgs> Energy and RMS force=    -168.9275931        0.7089115115E-01 after     15 steps, step:  0.13062E-01
 mylbfgs> Energy and RMS force=    -168.9303501        0.9103387860E-01 after     16 steps, step:  0.14008E-01
 mylbfgs> Energy and RMS force=    -168.9321382        0.1551583929     after     17 steps, step:  0.22503E-01
 mylbfgs> Energy and RMS force=    -168.9346455        0.6112312016E-01 after     18 steps, step:  0.30169E-02
 mylbfgs> Energy and RMS force=    -168.9358813        0.5028790569E-01 after     19 steps, step:  0.37575E-02
 mylbfgs> Energy and RMS force=    -168.9371211        0.5685967132E-01 after     20 steps, step:  0.70562E-02
 mylbfgs> Energy and RMS force=    -168.9374027        0.1540271395     after     21 steps, step:  0.14411E-01
 mylbfgs> Energy and RMS force=    -168.9392453        0.4186201555E-01 after     22 steps, step:  0.26819E-02
 mylbfgs> Energy and RMS force=    -168.9396281        0.3164456729E-01 after     23 steps, step:  0.16014E-02
 mylbfgs> Energy and RMS force=    -168.9402347        0.4027217595E-01 after     24 steps, step:  0.47952E-02
 mylbfgs> Energy and RMS force=    -168.9411249        0.4761031928E-01 after     25 steps, step:  0.76741E-02
 mylbfgs> Energy and RMS force=    -168.9412653        0.1168929644     after     26 steps, step:  0.15274E-01
 mylbfgs> Energy and RMS force=    -168.9424209        0.3527682554E-01 after     27 steps, step:  0.16732E-02
 mylbfgs> Energy and RMS force=    -168.9427185        0.2901049321E-01 after     28 steps, step:  0.12001E-02
 mylbfgs> Energy and RMS force=    -168.9433184        0.3226274889E-01 after     29 steps, step:  0.58520E-02
 mylbfgs> Energy and RMS force=    -168.9440135        0.4769323072E-01 after     30 steps, step:  0.10153E-01
 mylbfgs> Energy and RMS force=    -168.9446040        0.4272650646E-01 after     31 steps, step:  0.13599E-01
 mylbfgs> Energy and RMS force=    -168.9450162        0.2964330641E-01 after     32 steps, step:  0.35504E-02
 mylbfgs> Energy and RMS force=    -168.9454257        0.2872977354E-01 after     33 steps, step:  0.48335E-02
 mylbfgs> Energy and RMS force=    -168.9457966        0.4731135754E-01 after     34 steps, step:  0.10435E-01
 mylbfgs> Energy and RMS force=    -168.9461765        0.2571677296E-01 after     35 steps, step:  0.79164E-02
 mylbfgs> Energy and RMS force=    -168.9463797        0.2144867942E-01 after     36 steps, step:  0.27224E-02
 mylbfgs> Energy and RMS force=    -168.9466905        0.3080130922E-01 after     37 steps, step:  0.87969E-02
 mylbfgs> Energy and RMS force=    -168.9469131        0.3834668794E-01 after     38 steps, step:  0.79837E-02
 mylbfgs> Energy and RMS force=    -168.9471029        0.2023368262E-01 after     39 steps, step:  0.12775E-02
 mylbfgs> Energy and RMS force=    -168.9472732        0.1453748419E-01 after     40 steps, step:  0.40168E-02
 mylbfgs> Energy and RMS force=    -168.9473656        0.1533405783E-01 after     41 steps, step:  0.29533E-02
 mylbfgs> Energy and RMS force=    -168.9474073        0.3613505785E-01 after     42 steps, step:  0.79978E-02
 mylbfgs> Energy and RMS force=    -168.9475311        0.8738461324E-02 after     43 steps, step:  0.10262E-02
 mylbfgs> Energy and RMS force=    -168.9475475        0.7204700789E-02 after     44 steps, step:  0.63223E-03
 mylbfgs> Energy and RMS force=    -168.9475899        0.9904253249E-02 after     45 steps, step:  0.12051E-02
 mylbfgs> Energy and RMS force=    -168.9475938        0.2011469377E-01 after     46 steps, step:  0.25871E-02
 mylbfgs> Energy and RMS force=    -168.9476267        0.6199530214E-02 after     47 steps, step:  0.38468E-03
 mylbfgs> Energy and RMS force=    -168.9476349        0.4858766322E-02 after     48 steps, step:  0.58787E-03
 mylbfgs> Energy and RMS force=    -168.9476491        0.5363048773E-02 after     49 steps, step:  0.14995E-02
 mylbfgs> Energy and RMS force=    -168.9476714        0.5716553505E-02 after     50 steps, step:  0.14735E-02
 mylbfgs> Energy and RMS force=    -168.9476838        0.1607682736E-01 after     51 steps, step:  0.33207E-02
 mylbfgs> Energy and RMS force=    -168.9477132        0.5537185962E-02 after     52 steps, step:  0.54101E-03
 mylbfgs> Energy and RMS force=    -168.9477252        0.4822038206E-02 after     53 steps, step:  0.51646E-03
 mylbfgs> Energy and RMS force=    -168.9477409        0.5694974082E-02 after     54 steps, step:  0.10902E-02
 energy increase:    -168.947740883754     to     -168.947728346439     decreasing step to  0.21975996E-03
 mylbfgs> Energy and RMS force=    -168.9477444        0.4781358004E-02 after     55 steps, step:  0.21976E-03
 mylbfgs> Energy and RMS force=    -168.9477578        0.4116962072E-02 after     56 steps, step:  0.15483E-02
 mylbfgs> Energy and RMS force=    -168.9477660        0.6099182783E-02 after     57 steps, step:  0.14180E-02
 mylbfgs> Energy and RMS force=    -168.9477704        0.6129114563E-02 after     58 steps, step:  0.10839E-02
 mylbfgs> Energy and RMS force=    -168.9477742        0.2295388178E-02 after     59 steps, step:  0.45921E-03
 mylbfgs> Energy and RMS force=    -168.9477758        0.1877142845E-02 after     60 steps, step:  0.16717E-03
 mylbfgs> Energy and RMS force=    -168.9477778        0.2031941691E-02 after     61 steps, step:  0.24649E-03
 energy increase:    -168.947777786060     to     -168.947776633735     decreasing step to  0.40773091E-04
 mylbfgs> Energy and RMS force=    -168.9477782        0.1767842154E-02 after     62 steps, step:  0.40773E-04
 mylbfgs> Energy and RMS force=    -168.9477800        0.1441926190E-02 after     63 steps, step:  0.32949E-03
 mylbfgs> Energy and RMS force=    -168.9477812        0.1884188893E-02 after     64 steps, step:  0.35109E-03
 mylbfgs> Energy and RMS force=    -168.9477819        0.3144523677E-02 after     65 steps, step:  0.50499E-03
 mylbfgs> Energy and RMS force=    -168.9477828        0.1188628095E-02 after     66 steps, step:  0.74752E-04
 mylbfgs> Energy and RMS force=    -168.9477832        0.8748268983E-03 after     67 steps, step:  0.73370E-04
 mylbfgs> Energy and RMS force=    -168.9477836        0.8252512553E-03 after     68 steps, step:  0.13847E-03
 energy increase:    -168.947783550870     to     -168.947783457313     decreasing step to  0.20566584E-04
 mylbfgs> Energy and RMS force=    -168.9477836        0.7475382482E-03 after     69 steps, step:  0.20567E-04
 mylbfgs> Energy and RMS force=    -168.9477840        0.6128452577E-03 after     70 steps, step:  0.18380E-03
 mylbfgs> Energy and RMS force=    -168.9477842        0.8359619548E-03 after     71 steps, step:  0.12018E-03
 mylbfgs> Energy and RMS force=    -168.9477843        0.6982609004E-03 after     72 steps, step:  0.94768E-04
 mylbfgs> Energy and RMS force=    -168.9477844        0.4826432158E-03 after     73 steps, step:  0.32270E-04
 mylbfgs> Energy and RMS force=    -168.9477846        0.3820791300E-03 after     74 steps, step:  0.81544E-04
 mylbfgs> Energy and RMS force=    -168.9477846        0.1040814745E-02 after     75 steps, step:  0.12403E-03
 mylbfgs> Energy and RMS force=    -168.9477847        0.4251972527E-03 after     76 steps, step:  0.14442E-04
 mylbfgs> Energy and RMS force=    -168.9477847        0.2576272693E-03 after     77 steps, step:  0.33035E-04
 mylbfgs> Energy and RMS force=    -168.9477848        0.2896887909E-03 after     78 steps, step:  0.47620E-04
 mylbfgs> Energy and RMS force=    -168.9477848        0.2698851547E-03 after     79 steps, step:  0.43394E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.4053462602E-03 after     80 steps, step:  0.59325E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.2840906820E-03 after     81 steps, step:  0.56928E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.2162636152E-03 after     82 steps, step:  0.24854E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.3361927677E-03 after     83 steps, step:  0.65706E-04
 energy increase:    -168.947784947779     to     -168.947784946489     decreasing step to  0.75290184E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.2661081989E-03 after     84 steps, step:  0.75290E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.1490028622E-03 after     85 steps, step:  0.36410E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1957765843E-03 after     86 steps, step:  0.22389E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.2863642232E-03 after     87 steps, step:  0.54758E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.3632058852E-03 after     88 steps, step:  0.77372E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1490742242E-03 after     89 steps, step:  0.11713E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1440501104E-03 after     90 steps, step:  0.13576E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1511317911E-03 after     91 steps, step:  0.25810E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.4773238696E-03 after     92 steps, step:  0.61443E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1292056425E-03 after     93 steps, step:  0.10018E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.9701507359E-04 after     94 steps, step:  0.92656E-05
 mylbfgs> Energy and RMS force=    -168.9477851        0.1250037989E-03 after     95 steps, step:  0.27857E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.2243356467E-03 after     96 steps, step:  0.41801E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1206220300E-03 after     97 steps, step:  0.41913E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.9269430959E-04 after     98 steps, step:  0.15917E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1155883044E-03 after     99 steps, step:  0.33306E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.3857042008E-03 after    100 steps, step:  0.54460E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1917554417E-03 after    101 steps, step:  0.11104E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1227074841E-03 after    102 steps, step:  0.35645E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.1711003650E-03 after    103 steps, step:  0.52809E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.1742092631E-03 after    104 steps, step:  0.84087E-04
 energy increase:    -168.947785167452     to     -168.947785161461     decreasing step to  0.87706725E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1650853083E-03 after    105 steps, step:  0.87707E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.8003873664E-04 after    106 steps, step:  0.67083E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.9167282983E-04 after    107 steps, step:  0.17130E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.5069740573E-04 after    108 steps, step:  0.10257E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.3716973786E-04 after    109 steps, step:  0.50113E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.4207995265E-04 after    110 steps, step:  0.89941E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.3302980493E-04 after    111 steps, step:  0.20673E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.2344505892E-04 after    112 steps, step:  0.12697E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1563712168E-04 after    113 steps, step:  0.20765E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.3889507149E-04 after    114 steps, step:  0.30768E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1557911700E-04 after    115 steps, step:  0.79876E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1193643097E-04 after    116 steps, step:  0.13217E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1321313719E-04 after    117 steps, step:  0.19650E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.2364104813E-04 after    118 steps, step:  0.26489E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.8906147238E-05 after    119 steps, step:  0.15987E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.6611519969E-05 after    120 steps, step:  0.50661E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.6582604473E-05 after    121 steps, step:  0.95448E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.2110396691E-04 after    122 steps, step:  0.17000E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.7224380377E-05 after    123 steps, step:  0.33092E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.4493750055E-05 after    124 steps, step:  0.52428E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.5166572884E-05 after    125 steps, step:  0.66384E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.5907400313E-05 after    126 steps, step:  0.10654E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1855492308E-04 after    127 steps, step:  0.14609E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.3305001995E-05 after    128 steps, step:  0.61519E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.2519156838E-05 after    129 steps, step:  0.80310E-07
 mylbfgs> Energy and RMS force=    -168.9477852        0.2516689004E-05 after    130 steps, step:  0.38125E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.3316377400E-05 after    131 steps, step:  0.38069E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1761554921E-05 after    132 steps, step:  0.47646E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1381513840E-05 after    133 steps, step:  0.17195E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.2327511840E-05 after    134 steps, step:  0.32197E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1473758325E-05 after    135 steps, step:  0.11506E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.8579442853E-06 after    136 steps, step:  0.43379E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0016682253
 mylbfgs> Final energy is   -168.94778518473021    
 Plus  side of path:                     137 steps. Energy=    -168.9477852       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.722354331296        -168.734107705256        -168.749920050130       -0.275657188340404E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.749920050146        -168.760776026558       -0.384216952624854E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.760776026568        -168.767205970285       -0.448516389890585E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.767205970291        -168.770882310096       -0.485279788005926E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.770882310099        -168.772991510770       -0.506371794737959E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.772991510771        -168.774220586439       -0.518662551427553E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.774220586440        -168.774948757844       -0.525944265478131E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.774948757844        -168.775386063883       -0.530317325872716E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.775386063883        -168.775651299910       -0.532969686147169E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.775651299911        -168.775813261058       -0.534589297622290E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.775813261058        -168.775912598766       -0.535582674700379E-01
path> energy at ts, C and D and diff=    -168.722354331296        -168.775912598766        -168.775973700335       -0.536193690394953E-01
 path> golden section - pushoff, energy, delta, step:     -168.775973700335       -0.536193690394953E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.7759925        0.2139023767     after      0 steps
 energy increase:    -168.775992536364     to     -167.413329624814     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.7865110        0.1777773366     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.7905482        0.1160825312     after      2 steps, step:  0.50650E-02
 mylbfgs> Energy and RMS force=    -168.7926484        0.8671621855E-01 after      3 steps, step:  0.26850E-02
 mylbfgs> Energy and RMS force=    -168.7971263        0.8917826833E-01 after      4 steps, step:  0.94429E-02
 mylbfgs> Energy and RMS force=    -168.8017058        0.1382487756     after      5 steps, step:  0.12517E-01
 mylbfgs> Energy and RMS force=    -168.8106245        0.1637897598     after      6 steps, step:  0.26736E-01
 mylbfgs> Energy and RMS force=    -168.8290203        0.2595244742     after      7 steps, step:  0.59715E-01
 mylbfgs> Energy and RMS force=    -168.8563269        0.3079476912     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.8822047        0.3744556807     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9287089        0.2643724908     after     10 steps, step:  0.28355E-01
 mylbfgs> Energy and RMS force=    -168.9665089        0.3167444310     after     11 steps, step:  0.56733E-01
 mylbfgs> Energy and RMS force=    -168.9864631        0.3198355912     after     12 steps, step:  0.59671E-01
 mylbfgs> Energy and RMS force=    -169.0054565        0.2988579046     after     13 steps, step:  0.40543E-01
 mylbfgs> Energy and RMS force=    -169.0293298        0.3755767572     after     14 steps, step:  0.65430E-01
 mylbfgs> Energy and RMS force=    -169.0546964        0.2404267764     after     15 steps, step:  0.18752E-01
 mylbfgs> Energy and RMS force=    -169.0659095        0.1397611763     after     16 steps, step:  0.89291E-02
 mylbfgs> Energy and RMS force=    -169.0779822        0.1370665559     after     17 steps, step:  0.23009E-01
 mylbfgs> Energy and RMS force=    -169.0846398        0.2851078676     after     18 steps, step:  0.23054E-01
 mylbfgs> Energy and RMS force=    -169.0933428        0.1138952963     after     19 steps, step:  0.10178E-01
 mylbfgs> Energy and RMS force=    -169.0961913        0.9396323062E-01 after     20 steps, step:  0.43184E-02
 mylbfgs> Energy and RMS force=    -169.1005260        0.9015333541E-01 after     21 steps, step:  0.10308E-01
 mylbfgs> Energy and RMS force=    -169.1022669        0.2283796023     after     22 steps, step:  0.19995E-01
 mylbfgs> Energy and RMS force=    -169.1064867        0.7172876918E-01 after     23 steps, step:  0.45603E-02
 mylbfgs> Energy and RMS force=    -169.1077375        0.4787830134E-01 after     24 steps, step:  0.42946E-02
 mylbfgs> Energy and RMS force=    -169.1089542        0.4948571348E-01 after     25 steps, step:  0.73181E-02
 mylbfgs> Energy and RMS force=    -169.1103878        0.8168802955E-01 after     26 steps, step:  0.93588E-02
 mylbfgs> Energy and RMS force=    -169.1116141        0.5899453314E-01 after     27 steps, step:  0.99626E-02
 mylbfgs> Energy and RMS force=    -169.1124255        0.4378657201E-01 after     28 steps, step:  0.26873E-02
 mylbfgs> Energy and RMS force=    -169.1139242        0.4114489317E-01 after     29 steps, step:  0.89388E-02
 mylbfgs> Energy and RMS force=    -169.1151622        0.5978897022E-01 after     30 steps, step:  0.11246E-01
 mylbfgs> Energy and RMS force=    -169.1157058        0.5593829638E-01 after     31 steps, step:  0.94087E-02
 mylbfgs> Energy and RMS force=    -169.1160832        0.2539686173E-01 after     32 steps, step:  0.13294E-02
 mylbfgs> Energy and RMS force=    -169.1162832        0.2157694401E-01 after     33 steps, step:  0.11809E-02
 mylbfgs> Energy and RMS force=    -169.1166318        0.2488952919E-01 after     34 steps, step:  0.39233E-02
 mylbfgs> Energy and RMS force=    -169.1166759        0.6125060255E-01 after     35 steps, step:  0.58885E-02
 mylbfgs> Energy and RMS force=    -169.1170085        0.1805443157E-01 after     36 steps, step:  0.10303E-02
 mylbfgs> Energy and RMS force=    -169.1170960        0.1157236956E-01 after     37 steps, step:  0.12402E-02
 mylbfgs> Energy and RMS force=    -169.1171976        0.1494690944E-01 after     38 steps, step:  0.25732E-02
 mylbfgs> Energy and RMS force=    -169.1172956        0.2693490983E-01 after     39 steps, step:  0.34057E-02
 mylbfgs> Energy and RMS force=    -169.1173948        0.1212731106E-01 after     40 steps, step:  0.26800E-02
 mylbfgs> Energy and RMS force=    -169.1174396        0.8195214027E-02 after     41 steps, step:  0.91211E-03
 mylbfgs> Energy and RMS force=    -169.1174781        0.8544986225E-02 after     42 steps, step:  0.11734E-02
 mylbfgs> Energy and RMS force=    -169.1174936        0.1915702174E-01 after     43 steps, step:  0.17773E-02
 mylbfgs> Energy and RMS force=    -169.1175279        0.6613225100E-02 after     44 steps, step:  0.28263E-03
 mylbfgs> Energy and RMS force=    -169.1175404        0.4458492677E-02 after     45 steps, step:  0.35678E-03
 mylbfgs> Energy and RMS force=    -169.1175506        0.4671698551E-02 after     46 steps, step:  0.52401E-03
 mylbfgs> Energy and RMS force=    -169.1175676        0.5952697679E-02 after     47 steps, step:  0.98320E-03
 energy increase:    -169.117567631373     to     -169.117556424197     decreasing step to  0.14815713E-03
 mylbfgs> Energy and RMS force=    -169.1175707        0.4649121410E-02 after     48 steps, step:  0.14816E-03
 mylbfgs> Energy and RMS force=    -169.1175800        0.3564185105E-02 after     49 steps, step:  0.75924E-03
 mylbfgs> Energy and RMS force=    -169.1175863        0.3465526651E-02 after     50 steps, step:  0.50377E-03
 energy increase:    -169.117586302147     to     -169.117564747901     decreasing step to  0.19468449E-03
 mylbfgs> Energy and RMS force=    -169.1175893        0.3443102421E-02 after     51 steps, step:  0.19468E-03
 mylbfgs> Energy and RMS force=    -169.1176014        0.3416497830E-02 after     52 steps, step:  0.13287E-02
 mylbfgs> Energy and RMS force=    -169.1176098        0.6493351445E-02 after     53 steps, step:  0.11364E-02
 mylbfgs> Energy and RMS force=    -169.1176180        0.4490081010E-02 after     54 steps, step:  0.10915E-02
 mylbfgs> Energy and RMS force=    -169.1176221        0.3418121843E-02 after     55 steps, step:  0.20929E-03
 mylbfgs> Energy and RMS force=    -169.1176313        0.3380540675E-02 after     56 steps, step:  0.82798E-03
 mylbfgs> Energy and RMS force=    -169.1176357        0.7283585529E-02 after     57 steps, step:  0.87041E-03
 mylbfgs> Energy and RMS force=    -169.1176424        0.4167315389E-02 after     58 steps, step:  0.45224E-03
 mylbfgs> Energy and RMS force=    -169.1176522        0.3595921254E-02 after     59 steps, step:  0.11190E-02
 mylbfgs> Energy and RMS force=    -169.1176582        0.3975814369E-02 after     60 steps, step:  0.84755E-03
 mylbfgs> Energy and RMS force=    -169.1176646        0.9588183932E-02 after     61 steps, step:  0.25604E-02
 mylbfgs> Energy and RMS force=    -169.1176757        0.3486045213E-02 after     62 steps, step:  0.66813E-03
 mylbfgs> Energy and RMS force=    -169.1176802        0.3074667558E-02 after     63 steps, step:  0.25587E-03
 mylbfgs> Energy and RMS force=    -169.1176871        0.3931750973E-02 after     64 steps, step:  0.93069E-03
 energy increase:    -169.117687093351     to     -169.117686129019     decreasing step to  0.19395968E-03
 mylbfgs> Energy and RMS force=    -169.1176888        0.3434681877E-02 after     65 steps, step:  0.19396E-03
 mylbfgs> Energy and RMS force=    -169.1176975        0.3585777298E-02 after     66 steps, step:  0.16669E-02
 mylbfgs> Energy and RMS force=    -169.1177038        0.4604116595E-02 after     67 steps, step:  0.14819E-02
 mylbfgs> Energy and RMS force=    -169.1177045        0.7794589344E-02 after     68 steps, step:  0.21152E-02
 mylbfgs> Energy and RMS force=    -169.1177108        0.1945267998E-02 after     69 steps, step:  0.82285E-03
 mylbfgs> Energy and RMS force=    -169.1177118        0.1583713368E-02 after     70 steps, step:  0.13273E-03
 mylbfgs> Energy and RMS force=    -169.1177136        0.1656308523E-02 after     71 steps, step:  0.24585E-03
 energy increase:    -169.117713634632     to     -169.117712309013     decreasing step to  0.58005920E-04
 mylbfgs> Energy and RMS force=    -169.1177140        0.1348445110E-02 after     72 steps, step:  0.58006E-04
 mylbfgs> Energy and RMS force=    -169.1177153        0.1309350404E-02 after     73 steps, step:  0.44366E-03
 mylbfgs> Energy and RMS force=    -169.1177163        0.2150411257E-02 after     74 steps, step:  0.55839E-03
 mylbfgs> Energy and RMS force=    -169.1177171        0.1488226470E-02 after     75 steps, step:  0.50947E-03
 mylbfgs> Energy and RMS force=    -169.1177175        0.1044913625E-02 after     76 steps, step:  0.50172E-04
 mylbfgs> Energy and RMS force=    -169.1177183        0.1108997721E-02 after     77 steps, step:  0.23511E-03
 mylbfgs> Energy and RMS force=    -169.1177188        0.1937688335E-02 after     78 steps, step:  0.40022E-03
 mylbfgs> Energy and RMS force=    -169.1177196        0.1437495533E-02 after     79 steps, step:  0.31151E-03
 mylbfgs> Energy and RMS force=    -169.1177216        0.1652253059E-02 after     80 steps, step:  0.13049E-02
 mylbfgs> Energy and RMS force=    -169.1177218        0.4120694807E-02 after     81 steps, step:  0.10962E-02
 mylbfgs> Energy and RMS force=    -169.1177230        0.1683287734E-02 after     82 steps, step:  0.47496E-04
 mylbfgs> Energy and RMS force=    -169.1177237        0.9590469360E-03 after     83 steps, step:  0.23622E-03
 mylbfgs> Energy and RMS force=    -169.1177245        0.1131134314E-02 after     84 steps, step:  0.56562E-03
 mylbfgs> Energy and RMS force=    -169.1177254        0.1104626672E-02 after     85 steps, step:  0.82003E-03
 energy increase:    -169.117725356064     to     -169.117720303974     decreasing step to  0.19491279E-03
 mylbfgs> Energy and RMS force=    -169.1177256        0.1070924160E-02 after     86 steps, step:  0.19491E-03
 mylbfgs> Energy and RMS force=    -169.1177262        0.7241670899E-03 after     87 steps, step:  0.85567E-03
 mylbfgs> Energy and RMS force=    -169.1177266        0.1054678105E-02 after     88 steps, step:  0.48971E-03
 mylbfgs> Energy and RMS force=    -169.1177267        0.1769961921E-02 after     89 steps, step:  0.35646E-03
 mylbfgs> Energy and RMS force=    -169.1177269        0.5112833561E-03 after     90 steps, step:  0.16746E-03
 mylbfgs> Energy and RMS force=    -169.1177270        0.4385559954E-03 after     91 steps, step:  0.66133E-04
 mylbfgs> Energy and RMS force=    -169.1177271        0.5184818188E-03 after     92 steps, step:  0.12023E-03
 mylbfgs> Energy and RMS force=    -169.1177272        0.5804183492E-03 after     93 steps, step:  0.86540E-04
 mylbfgs> Energy and RMS force=    -169.1177273        0.4752004911E-03 after     94 steps, step:  0.83895E-04
 mylbfgs> Energy and RMS force=    -169.1177274        0.2538013399E-03 after     95 steps, step:  0.50844E-04
 mylbfgs> Energy and RMS force=    -169.1177274        0.2293485181E-03 after     96 steps, step:  0.79858E-04
 mylbfgs> Energy and RMS force=    -169.1177274        0.2525482967E-03 after     97 steps, step:  0.59010E-04
 energy increase:    -169.117727426811     to     -169.117727424556     decreasing step to  0.96770822E-05
 mylbfgs> Energy and RMS force=    -169.1177274        0.2070764888E-03 after     98 steps, step:  0.96771E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1481232683E-03 after     99 steps, step:  0.59507E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.2466133344E-03 after    100 steps, step:  0.30200E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.9748485407E-04 after    101 steps, step:  0.17313E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.8722840267E-04 after    102 steps, step:  0.86643E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1053653670E-03 after    103 steps, step:  0.18166E-04
 energy increase:    -169.117727490133     to     -169.117727486711     decreasing step to  0.26551497E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.7938160579E-04 after    104 steps, step:  0.26551E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.6955692116E-04 after    105 steps, step:  0.16134E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.8017291034E-04 after    106 steps, step:  0.12401E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.1196844686E-03 after    107 steps, step:  0.18566E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.5180928048E-04 after    108 steps, step:  0.33492E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.5080143773E-04 after    109 steps, step:  0.39968E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.5598550273E-04 after    110 steps, step:  0.73729E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.9550821229E-04 after    111 steps, step:  0.13991E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.6086100857E-04 after    112 steps, step:  0.11563E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.3741170765E-04 after    113 steps, step:  0.22310E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.3085042793E-04 after    114 steps, step:  0.41670E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.6205981094E-04 after    115 steps, step:  0.96376E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2519423468E-04 after    116 steps, step:  0.50908E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1859285021E-04 after    117 steps, step:  0.46988E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2191354959E-04 after    118 steps, step:  0.32140E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1823881284E-04 after    119 steps, step:  0.35870E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1703067888E-04 after    120 steps, step:  0.19711E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.3372984490E-04 after    121 steps, step:  0.59658E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2648516477E-04 after    122 steps, step:  0.32695E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1910387920E-04 after    123 steps, step:  0.92832E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1471212844E-04 after    124 steps, step:  0.38214E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.4120445228E-04 after    125 steps, step:  0.35890E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1309439789E-04 after    126 steps, step:  0.67166E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.9087436690E-05 after    127 steps, step:  0.76831E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1392361031E-04 after    128 steps, step:  0.23590E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1762242734E-04 after    129 steps, step:  0.30428E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.5198388269E-04 after    130 steps, step:  0.93721E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1984355618E-04 after    131 steps, step:  0.22787E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1246934659E-04 after    132 steps, step:  0.18593E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1716013923E-04 after    133 steps, step:  0.36198E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2594491933E-04 after    134 steps, step:  0.56594E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2502249769E-04 after    135 steps, step:  0.11260E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.3234579505E-04 after    136 steps, step:  0.12506E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.3316406348E-04 after    137 steps, step:  0.16624E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.9898689636E-04 after    138 steps, step:  0.50457E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.3479478805E-04 after    139 steps, step:  0.14041E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.2539207363E-04 after    140 steps, step:  0.21211E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2813285946E-04 after    141 steps, step:  0.74348E-05
 energy increase:    -169.117727515489     to     -169.117727515039     decreasing step to  0.27431816E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2581940563E-04 after    142 steps, step:  0.27432E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.3124698234E-04 after    143 steps, step:  0.18861E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.4252478235E-04 after    144 steps, step:  0.19444E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.3531068163E-04 after    145 steps, step:  0.17740E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.2147440025E-04 after    146 steps, step:  0.30663E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2090072728E-04 after    147 steps, step:  0.28893E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2679656280E-04 after    148 steps, step:  0.78584E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.3374219478E-04 after    149 steps, step:  0.16759E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.1407902406E-04 after    150 steps, step:  0.59224E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1425061545E-04 after    151 steps, step:  0.84156E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1431735417E-04 after    152 steps, step:  0.73046E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2719556735E-04 after    153 steps, step:  0.16360E-04
 mylbfgs> Energy and RMS force=    -169.1177275        0.1415801647E-04 after    154 steps, step:  0.43408E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1340051079E-04 after    155 steps, step:  0.25290E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1610669277E-04 after    156 steps, step:  0.59171E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2467103346E-04 after    157 steps, step:  0.61304E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.7154545565E-05 after    158 steps, step:  0.16169E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.5774852338E-05 after    159 steps, step:  0.53829E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.7803951083E-05 after    160 steps, step:  0.26478E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.1532512541E-04 after    161 steps, step:  0.32177E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.5942628056E-05 after    162 steps, step:  0.14996E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.3902779939E-05 after    163 steps, step:  0.94321E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.3762309095E-05 after    164 steps, step:  0.78595E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1049236904E-04 after    165 steps, step:  0.10564E-05
 mylbfgs> Energy and RMS force=    -169.1177275        0.2975599455E-05 after    166 steps, step:  0.18816E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.2162166124E-05 after    167 steps, step:  0.10881E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.2643570296E-05 after    168 steps, step:  0.27968E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.3014172796E-05 after    169 steps, step:  0.39904E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.5617007112E-05 after    170 steps, step:  0.58263E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1710330118E-05 after    171 steps, step:  0.11781E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1521197647E-05 after    172 steps, step:  0.54222E-07
 mylbfgs> Energy and RMS force=    -169.1177275        0.1775941825E-05 after    173 steps, step:  0.23479E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.2855330774E-05 after    174 steps, step:  0.40126E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.1474398416E-05 after    175 steps, step:  0.36272E-06
 mylbfgs> Energy and RMS force=    -169.1177275        0.7624133768E-06 after    176 steps, step:  0.49753E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0022713800
 mylbfgs> Final energy is   -169.11772751876956    
 Minus side of path:                     177 steps. Energy=    -169.1177275       time=       0.01
 path> number of entries in EofS file=   315
 Frames will be dumped to points.path.xyz with probability     0.1471/    0.1136 steps on the plus/minus sides
 Transition state will be frame number     27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9477852 0.22543         -168.7223543 0.39537         -169.1177275   1.681   1.054   6.598   5.760
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730208 RMS=        0.000000857944285
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.612007869     for      1 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730179 RMS=        0.000000857944284
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.207211590     for      2 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944277
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.984407934     for      3 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944280
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.832456563     for      4 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730208 RMS=        0.000000857944284
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.808408639     for      5 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944283
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.527374155     for      6 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944288
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.217296756     for      7 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730179 RMS=        0.000000857944294
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.116653235     for      8 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944290
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.420757518     for      9 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730236 RMS=        0.000000857944293
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.740844029     for     10 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944291
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.709584000     for     11 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944297
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.645678654     for     12 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730236 RMS=        0.000000857944296
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.701322707     for     13 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730208 RMS=        0.000000857944298
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.914803114     for     14 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944296
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.447993553     for     15 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730208 RMS=        0.000000857944293
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.408196977     for     16 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730179 RMS=        0.000000857944292
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.373394886     for     17 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944287
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.626813809     for     18 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730208 RMS=        0.000000857944294
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.988536880     for     19 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730179 RMS=        0.000000857944298
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.146555635     for     20 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730151 RMS=        0.000000857944297
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.524893046     for     21 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184730179 RMS=        0.000000857944297
 minpermdist> initial energy for structure B=                  -169.331202936228806 RMS=        0.000000863111409
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.256271230     for     22 and     23
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413377
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.742503430     for      1 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769641 RMS=        0.000000762413386
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.500526931     for      2 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413383
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.927081130     for      3 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413384
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.061908191     for      4 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413381
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.000291129     for      5 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413382
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.865954159     for      6 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769584 RMS=        0.000000762413386
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.479278643     for      7 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413385
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.234101133     for      8 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413383
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.652426309     for      9 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413382
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.831568409     for     10 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413385
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.850848606     for     11 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413379
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.783091096     for     12 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413374
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.411793140     for     13 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769584 RMS=        0.000000762413371
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.003152268     for     14 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413378
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.342208478     for     15 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413387
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.133858039     for     16 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413383
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.193967235     for     17 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769584 RMS=        0.000000762413388
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.356958875     for     18 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769556 RMS=        0.000000762413388
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.535901841     for     19 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769527 RMS=        0.000000762413390
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.827807268     for     20 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769613 RMS=        0.000000762413390
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.9660696473     for     21 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769584 RMS=        0.000000762413407
 minpermdist> initial energy for structure B=                  -169.331202936228806 RMS=        0.000000863111409
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.5571598364     for     22 and     24
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.117727518769669 RMS=        0.000000762413402
 minpermdist> initial energy for structure B=                  -168.947785184730122 RMS=        0.000000857944297
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.053996782     for     23 and     24
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.508735E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.874302432949        -168.886754623407        -168.900482606268       -0.261801733192328E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.900482606279        -168.906830874328       -0.325284413796680E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.906830874332        -168.908493463493       -0.341910305439797E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908493463493        -168.908246872331       -0.341910305441786E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908127056120        -168.908493463493       -0.341910305441786E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908493463493        -168.908529643722       -0.342272107733379E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908529643722        -168.908473342332       -0.342272107734232E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908533949555        -168.908529643722       -0.342315166065532E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908525304718        -168.908533949555       -0.342315166067522E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908533949555        -168.908534998515       -0.342325655659010E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908534998515        -168.908533987888       -0.342325655659010E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.908534988089        -168.908534998515       -0.342325655659295E-01
 path> golden section + pushoff, energy, delta, step:     -168.908534998515       -0.342325655659295E-01    0.174145954506142    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9085349        0.1595507319     after      0 steps
 energy increase:    -168.908534903791     to     -167.468975311393     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.9118355        0.2681578868     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.9176615        0.1047987847     after      2 steps, step:  0.32011E-02
 mylbfgs> Energy and RMS force=    -168.9203718        0.9161130874E-01 after      3 steps, step:  0.35330E-02
 mylbfgs> Energy and RMS force=    -168.9250905        0.1129932022     after      4 steps, step:  0.95724E-02
 mylbfgs> Energy and RMS force=    -168.9302023        0.1188707821     after      5 steps, step:  0.12775E-01
 energy increase:    -168.930202266308     to     -168.930139929296     decreasing step to  0.36524102E-02
 mylbfgs> Energy and RMS force=    -168.9318400        0.1112443098     after      6 steps, step:  0.36524E-02
 mylbfgs> Energy and RMS force=    -168.9417453        0.1160072969     after      7 steps, step:  0.34190E-01
 mylbfgs> Energy and RMS force=    -168.9469037        0.2725162606     after      8 steps, step:  0.36094E-01
 mylbfgs> Energy and RMS force=    -168.9581340        0.1861844621     after      9 steps, step:  0.21471E-01
 mylbfgs> Energy and RMS force=    -168.9847475        0.2533176005     after     10 steps, step:  0.71063E-01
 mylbfgs> Energy and RMS force=    -169.0092866        0.3678542763     after     11 steps, step:  0.76608E-01
 mylbfgs> Energy and RMS force=    -169.0312054        0.6946610533     after     12 steps, step:  0.95259E-01
 mylbfgs> Energy and RMS force=    -169.0891444        0.3362142513     after     13 steps, step:  0.23387E-01
 mylbfgs> Energy and RMS force=    -169.1193506        0.2507690463     after     14 steps, step:  0.46607E-01
 mylbfgs> Energy and RMS force=    -169.1331546        0.2090002146     after     15 steps, step:  0.22000E-01
 mylbfgs> Energy and RMS force=    -169.1622284        0.2491533489     after     16 steps, step:  0.41798E-01
 mylbfgs> Energy and RMS force=    -169.2049730        0.3114305331     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.2090777        0.7347735583     after     18 steps, step:  0.77764E-01
 mylbfgs> Energy and RMS force=    -169.2612132        0.2545018972     after     19 steps, step:  0.25802E-01
 mylbfgs> Energy and RMS force=    -169.2731795        0.2264975249     after     20 steps, step:  0.12769E-01
 mylbfgs> Energy and RMS force=    -169.3032825        0.2612164401     after     21 steps, step:  0.40943E-01
 mylbfgs> Energy and RMS force=    -169.3194669        0.3348927319     after     22 steps, step:  0.47618E-01
 mylbfgs> Energy and RMS force=    -169.3328038        0.1657414242     after     23 steps, step:  0.26581E-01
 mylbfgs> Energy and RMS force=    -169.3394246        0.1408356416     after     24 steps, step:  0.65241E-02
 mylbfgs> Energy and RMS force=    -169.3494109        0.1446656661     after     25 steps, step:  0.23176E-01
 mylbfgs> Energy and RMS force=    -169.3525774        0.2703551387     after     26 steps, step:  0.24946E-01
 mylbfgs> Energy and RMS force=    -169.3580030        0.9939112940E-01 after     27 steps, step:  0.33420E-02
 mylbfgs> Energy and RMS force=    -169.3603614        0.6875609388E-01 after     28 steps, step:  0.55147E-02
 mylbfgs> Energy and RMS force=    -169.3623101        0.7154855611E-01 after     29 steps, step:  0.86890E-02
 mylbfgs> Energy and RMS force=    -169.3645697        0.5667034172E-01 after     30 steps, step:  0.97641E-02
 mylbfgs> Energy and RMS force=    -169.3655707        0.9733653600E-01 after     31 steps, step:  0.11471E-01
 mylbfgs> Energy and RMS force=    -169.3667015        0.4516838586E-01 after     32 steps, step:  0.33357E-02
 mylbfgs> Energy and RMS force=    -169.3672287        0.3899824649E-01 after     33 steps, step:  0.27333E-02
 mylbfgs> Energy and RMS force=    -169.3683808        0.4605746299E-01 after     34 steps, step:  0.77367E-02
 energy increase:    -169.368380817552     to     -169.368023850066     decreasing step to  0.16908775E-02
 mylbfgs> Energy and RMS force=    -169.3686824        0.3932985311E-01 after     35 steps, step:  0.16909E-02
 mylbfgs> Energy and RMS force=    -169.3699927        0.3919175110E-01 after     36 steps, step:  0.11946E-01
 mylbfgs> Energy and RMS force=    -169.3707855        0.4733670777E-01 after     37 steps, step:  0.86295E-02
 mylbfgs> Energy and RMS force=    -169.3713313        0.6658634907E-01 after     38 steps, step:  0.11429E-01
 mylbfgs> Energy and RMS force=    -169.3719155        0.3272893348E-01 after     39 steps, step:  0.23908E-02
 mylbfgs> Energy and RMS force=    -169.3723929        0.3444917588E-01 after     40 steps, step:  0.31220E-02
 mylbfgs> Energy and RMS force=    -169.3730396        0.4220165143E-01 after     41 steps, step:  0.63088E-02
 energy increase:    -169.373039641856     to     -169.372639145461     decreasing step to  0.15021441E-02
 mylbfgs> Energy and RMS force=    -169.3732201        0.3865140241E-01 after     42 steps, step:  0.15021E-02
 mylbfgs> Energy and RMS force=    -169.3741411        0.3267955800E-01 after     43 steps, step:  0.13315E-01
 mylbfgs> Energy and RMS force=    -169.3745559        0.7905817434E-01 after     44 steps, step:  0.13473E-01
 mylbfgs> Energy and RMS force=    -169.3753045        0.3168985081E-01 after     45 steps, step:  0.57365E-02
 mylbfgs> Energy and RMS force=    -169.3756901        0.2933362389E-01 after     46 steps, step:  0.42572E-02
 mylbfgs> Energy and RMS force=    -169.3761365        0.2896310546E-01 after     47 steps, step:  0.68611E-02
 energy increase:    -169.376136478057     to     -169.375759804425     decreasing step to  0.16919538E-02
 mylbfgs> Energy and RMS force=    -169.3762665        0.2641092296E-01 after     48 steps, step:  0.16920E-02
 mylbfgs> Energy and RMS force=    -169.3768317        0.2130286473E-01 after     49 steps, step:  0.13258E-01
 mylbfgs> Energy and RMS force=    -169.3770203        0.6275379036E-01 after     50 steps, step:  0.79292E-02
 mylbfgs> Energy and RMS force=    -169.3774137        0.2860825181E-01 after     51 steps, step:  0.27877E-02
 mylbfgs> Energy and RMS force=    -169.3776684        0.2076889250E-01 after     52 steps, step:  0.36661E-02
 mylbfgs> Energy and RMS force=    -169.3778556        0.2233647071E-01 after     53 steps, step:  0.35582E-02
 mylbfgs> Energy and RMS force=    -169.3781016        0.7237467357E-01 after     54 steps, step:  0.14106E-01
 mylbfgs> Energy and RMS force=    -169.3785589        0.2311670273E-01 after     55 steps, step:  0.48531E-02
 mylbfgs> Energy and RMS force=    -169.3787120        0.1774816100E-01 after     56 steps, step:  0.11413E-02
 mylbfgs> Energy and RMS force=    -169.3789104        0.1975025428E-01 after     57 steps, step:  0.45473E-02
 energy increase:    -169.378910371784     to     -169.378818389459     decreasing step to  0.96385235E-03
 mylbfgs> Energy and RMS force=    -169.3789533        0.1552318091E-01 after     58 steps, step:  0.96385E-03
 mylbfgs> Energy and RMS force=    -169.3791029        0.1491334169E-01 after     59 steps, step:  0.59060E-02
 mylbfgs> Energy and RMS force=    -169.3791821        0.1754114440E-01 after     60 steps, step:  0.41962E-02
 mylbfgs> Energy and RMS force=    -169.3792275        0.2157591205E-01 after     61 steps, step:  0.48140E-02
 mylbfgs> Energy and RMS force=    -169.3792801        0.8647512289E-02 after     62 steps, step:  0.14818E-02
 mylbfgs> Energy and RMS force=    -169.3793069        0.7901388864E-02 after     63 steps, step:  0.90530E-03
 mylbfgs> Energy and RMS force=    -169.3793396        0.9690616170E-02 after     64 steps, step:  0.89046E-03
 mylbfgs> Energy and RMS force=    -169.3793523        0.2447834461E-01 after     65 steps, step:  0.19566E-02
 mylbfgs> Energy and RMS force=    -169.3794006        0.7839551350E-02 after     66 steps, step:  0.70442E-03
 mylbfgs> Energy and RMS force=    -169.3794212        0.6283417965E-02 after     67 steps, step:  0.93984E-03
 mylbfgs> Energy and RMS force=    -169.3794424        0.6332686034E-02 after     68 steps, step:  0.14823E-02
 energy increase:    -169.379442351416     to     -169.379428111480     decreasing step to  0.15117329E-03
 mylbfgs> Energy and RMS force=    -169.3794457        0.5587680069E-02 after     69 steps, step:  0.15117E-03
 mylbfgs> Energy and RMS force=    -169.3794588        0.4075262347E-02 after     70 steps, step:  0.97772E-03
 mylbfgs> Energy and RMS force=    -169.3794677        0.4315149372E-02 after     71 steps, step:  0.60075E-03
 mylbfgs> Energy and RMS force=    -169.3794749        0.1116294543E-01 after     72 steps, step:  0.12442E-02
 mylbfgs> Energy and RMS force=    -169.3794856        0.4821986759E-02 after     73 steps, step:  0.29120E-03
 mylbfgs> Energy and RMS force=    -169.3794928        0.4062071285E-02 after     74 steps, step:  0.56886E-03
 mylbfgs> Energy and RMS force=    -169.3794998        0.4459901618E-02 after     75 steps, step:  0.80003E-03
 mylbfgs> Energy and RMS force=    -169.3795101        0.7209254366E-02 after     76 steps, step:  0.12909E-02
 mylbfgs> Energy and RMS force=    -169.3795148        0.5526948484E-02 after     77 steps, step:  0.11139E-02
 mylbfgs> Energy and RMS force=    -169.3795182        0.2657126075E-02 after     78 steps, step:  0.38186E-03
 mylbfgs> Energy and RMS force=    -169.3795205        0.2338742908E-02 after     79 steps, step:  0.14851E-03
 mylbfgs> Energy and RMS force=    -169.3795252        0.3335760660E-02 after     80 steps, step:  0.50904E-03
 mylbfgs> Energy and RMS force=    -169.3795284        0.6078216520E-02 after     81 steps, step:  0.87108E-03
 mylbfgs> Energy and RMS force=    -169.3795330        0.2536291268E-02 after     82 steps, step:  0.51787E-03
 mylbfgs> Energy and RMS force=    -169.3795362        0.2293857540E-02 after     83 steps, step:  0.70202E-03
 mylbfgs> Energy and RMS force=    -169.3795387        0.2325052214E-02 after     84 steps, step:  0.72739E-03
 energy increase:    -169.379538741082     to     -169.379534472741     decreasing step to  0.12070761E-03
 mylbfgs> Energy and RMS force=    -169.3795394        0.1954205205E-02 after     85 steps, step:  0.12071E-03
 mylbfgs> Energy and RMS force=    -169.3795416        0.1762738330E-02 after     86 steps, step:  0.65963E-03
 mylbfgs> Energy and RMS force=    -169.3795430        0.3121934719E-02 after     87 steps, step:  0.49484E-03
 mylbfgs> Energy and RMS force=    -169.3795446        0.1422984329E-02 after     88 steps, step:  0.22358E-03
 mylbfgs> Energy and RMS force=    -169.3795452        0.1129716521E-02 after     89 steps, step:  0.17125E-03
 mylbfgs> Energy and RMS force=    -169.3795461        0.1781682814E-02 after     90 steps, step:  0.22305E-03
 mylbfgs> Energy and RMS force=    -169.3795463        0.2372423989E-02 after     91 steps, step:  0.20128E-03
 mylbfgs> Energy and RMS force=    -169.3795467        0.8199480164E-03 after     92 steps, step:  0.83864E-04
 mylbfgs> Energy and RMS force=    -169.3795469        0.6716132531E-03 after     93 steps, step:  0.80641E-04
 mylbfgs> Energy and RMS force=    -169.3795472        0.7507219403E-03 after     94 steps, step:  0.20351E-03
 mylbfgs> Energy and RMS force=    -169.3795474        0.1303307575E-02 after     95 steps, step:  0.17053E-03
 mylbfgs> Energy and RMS force=    -169.3795476        0.4666686870E-03 after     96 steps, step:  0.97960E-04
 mylbfgs> Energy and RMS force=    -169.3795476        0.3769946725E-03 after     97 steps, step:  0.30959E-04
 mylbfgs> Energy and RMS force=    -169.3795477        0.5729890083E-03 after     98 steps, step:  0.65713E-04
 mylbfgs> Energy and RMS force=    -169.3795477        0.6582594574E-03 after     99 steps, step:  0.55316E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.2936277946E-03 after    100 steps, step:  0.23066E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.2090207994E-03 after    101 steps, step:  0.39186E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.1927717078E-03 after    102 steps, step:  0.42759E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.7543054344E-03 after    103 steps, step:  0.61806E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1806513573E-03 after    104 steps, step:  0.13494E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1473287174E-03 after    105 steps, step:  0.11346E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1987408453E-03 after    106 steps, step:  0.28529E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.2360764666E-03 after    107 steps, step:  0.41156E-04
 energy increase:    -169.379547906571     to     -169.379547872686     decreasing step to  0.85608197E-05
 mylbfgs> Energy and RMS force=    -169.3795479        0.2108434133E-03 after    108 steps, step:  0.85608E-05
 mylbfgs> Energy and RMS force=    -169.3795479        0.1699437037E-03 after    109 steps, step:  0.49538E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1808215745E-03 after    110 steps, step:  0.37561E-04
 energy increase:    -169.379547947991     to     -169.379547947052     decreasing step to  0.38063597E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1370820544E-03 after    111 steps, step:  0.38064E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8813296005E-04 after    112 steps, step:  0.17340E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.8772138010E-04 after    113 steps, step:  0.74718E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1357386664E-03 after    114 steps, step:  0.21922E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.9842098624E-04 after    115 steps, step:  0.78408E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8489845014E-04 after    116 steps, step:  0.51483E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8947042424E-04 after    117 steps, step:  0.15695E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.1706583278E-03 after    118 steps, step:  0.14269E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.6169234558E-04 after    119 steps, step:  0.37029E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.3967320210E-04 after    120 steps, step:  0.36669E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.6212493131E-04 after    121 steps, step:  0.85181E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.7862277373E-04 after    122 steps, step:  0.10921E-04
 energy increase:    -169.379547979651     to     -169.379547979129     decreasing step to  0.27667875E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.7608841247E-04 after    123 steps, step:  0.27668E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.5627811592E-04 after    124 steps, step:  0.22585E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.9175720559E-04 after    125 steps, step:  0.15070E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.5009441434E-04 after    126 steps, step:  0.14813E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.3963524656E-04 after    127 steps, step:  0.22484E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.4218215203E-04 after    128 steps, step:  0.70491E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1074249028E-03 after    129 steps, step:  0.17989E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.5949395764E-04 after    130 steps, step:  0.91219E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.3276438923E-04 after    131 steps, step:  0.15222E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.3819438088E-04 after    132 steps, step:  0.77710E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2497587262E-04 after    133 steps, step:  0.56706E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2798917053E-04 after    134 steps, step:  0.53557E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.5863731960E-04 after    135 steps, step:  0.93649E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2637060334E-04 after    136 steps, step:  0.24331E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2427351754E-04 after    137 steps, step:  0.24206E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2656503921E-04 after    138 steps, step:  0.38003E-05
 energy increase:    -169.379547993980     to     -169.379547993832     decreasing step to  0.95869921E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2202768283E-04 after    139 steps, step:  0.95870E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2348770809E-04 after    140 steps, step:  0.75503E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.6203565778E-04 after    141 steps, step:  0.78956E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2039868721E-04 after    142 steps, step:  0.30494E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1766380179E-04 after    143 steps, step:  0.20538E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2175534993E-04 after    144 steps, step:  0.31827E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8607790660E-04 after    145 steps, step:  0.10048E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.2200295298E-04 after    146 steps, step:  0.12001E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1337368381E-04 after    147 steps, step:  0.12134E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1385669502E-04 after    148 steps, step:  0.31067E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2870884478E-04 after    149 steps, step:  0.29605E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.9579696832E-05 after    150 steps, step:  0.16058E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.7805848003E-05 after    151 steps, step:  0.47559E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.8685290108E-05 after    152 steps, step:  0.87612E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2272824829E-04 after    153 steps, step:  0.17691E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.7126179164E-05 after    154 steps, step:  0.62537E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.4694904587E-05 after    155 steps, step:  0.25113E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5313869623E-05 after    156 steps, step:  0.48272E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5389121181E-05 after    157 steps, step:  0.73655E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1201956065E-04 after    158 steps, step:  0.13340E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.3427761364E-05 after    159 steps, step:  0.18630E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2471836115E-05 after    160 steps, step:  0.10142E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2841005329E-05 after    161 steps, step:  0.51099E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.7931466015E-05 after    162 steps, step:  0.93157E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2457368792E-05 after    163 steps, step:  0.20393E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1691019080E-05 after    164 steps, step:  0.14014E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2229897770E-05 after    165 steps, step:  0.43186E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2545643928E-05 after    166 steps, step:  0.39415E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.8471969646E-05 after    167 steps, step:  0.93691E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1631098389E-05 after    168 steps, step:  0.24604E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1292861458E-05 after    169 steps, step:  0.93330E-07
 mylbfgs> Energy and RMS force=    -169.3795480        0.1435630580E-05 after    170 steps, step:  0.22110E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5044803977E-05 after    171 steps, step:  0.28191E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1222612841E-05 after    172 steps, step:  0.82210E-07
 mylbfgs> Energy and RMS force=    -169.3795480        0.8771460072E-06 after    173 steps, step:  0.10033E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0012783993
 mylbfgs> Final energy is   -169.37954799648440    
 Plus  side of path:                     174 steps. Energy=    -169.3795480       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.874302432949        -168.889001181510        -168.907526687686       -0.332242547375756E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.907526687702        -168.915805838114       -0.415034051650878E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.915805838118        -168.916367996596       -0.420655636474976E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916367996594        -168.913788122970       -0.420655636455365E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916743858137        -168.916367996595       -0.424414251879739E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916589415422        -168.916743858137       -0.424414251879170E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916743858137        -168.916696995951       -0.424414251880023E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916717226646        -168.916743858137       -0.424414251880592E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916743858137        -168.916739379849       -0.424414251880876E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916738559114        -168.916743858137       -0.424414251879455E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916743858137        -168.916744068387       -0.424416354381663E-01
path> energy at ts, C and D and diff=    -168.874302432949        -168.916744068387        -168.916743015120       -0.424416354381663E-01
 path> golden section - pushoff, energy, delta, step:     -168.916744068387       -0.424416354381663E-01   -0.164242584515301    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.9167442        0.1223341276     after      0 steps
 energy increase:    -168.916744210560     to     -167.006153861068     decreasing step to  0.10000000E-01
 energy increase:    -168.916744210560     to     -168.913850306563     decreasing step to  0.10000000E-02
 mylbfgs> Energy and RMS force=    -168.9178936        0.9533042825E-01 after      1 steps, step:  0.10000E-02
 mylbfgs> Energy and RMS force=    -168.9208319        0.6489372876E-01 after      2 steps, step:  0.49934E-02
 mylbfgs> Energy and RMS force=    -168.9223576        0.7132279305E-01 after      3 steps, step:  0.36289E-02
 mylbfgs> Energy and RMS force=    -168.9252419        0.6565491467E-01 after      4 steps, step:  0.11601E-01
 mylbfgs> Energy and RMS force=    -168.9263314        0.1189700488     after      5 steps, step:  0.89463E-02
 mylbfgs> Energy and RMS force=    -168.9277234        0.5772561789E-01 after      6 steps, step:  0.21644E-02
 mylbfgs> Energy and RMS force=    -168.9287854        0.5038648400E-01 after      7 steps, step:  0.41036E-02
 mylbfgs> Energy and RMS force=    -168.9299569        0.6400090972E-01 after      8 steps, step:  0.65149E-02
 mylbfgs> Energy and RMS force=    -168.9323306        0.8117567805E-01 after      9 steps, step:  0.15145E-01
 energy increase:    -168.932330595318     to     -168.931801657713     decreasing step to  0.24127038E-02
 mylbfgs> Energy and RMS force=    -168.9327595        0.7512089115E-01 after     10 steps, step:  0.24127E-02
 mylbfgs> Energy and RMS force=    -168.9349141        0.4772473716E-01 after     11 steps, step:  0.18421E-01
 mylbfgs> Energy and RMS force=    -168.9356548        0.7841794073E-01 after     12 steps, step:  0.85581E-02
 mylbfgs> Energy and RMS force=    -168.9366449        0.4118568275E-01 after     13 steps, step:  0.33926E-02
 mylbfgs> Energy and RMS force=    -168.9371505        0.3169456964E-01 after     14 steps, step:  0.29597E-02
 mylbfgs> Energy and RMS force=    -168.9377937        0.3320233064E-01 after     15 steps, step:  0.49328E-02
 mylbfgs> Energy and RMS force=    -168.9379520        0.1156023029     after     16 steps, step:  0.15278E-01
 mylbfgs> Energy and RMS force=    -168.9390792        0.3466852882E-01 after     17 steps, step:  0.16716E-02
 mylbfgs> Energy and RMS force=    -168.9394242        0.2494640767E-01 after     18 steps, step:  0.25293E-02
 mylbfgs> Energy and RMS force=    -168.9399195        0.3129899765E-01 after     19 steps, step:  0.70231E-02
 mylbfgs> Energy and RMS force=    -168.9407880        0.3972816567E-01 after     20 steps, step:  0.11219E-01
 energy increase:    -168.940787967507     to     -168.940311345063     decreasing step to  0.27501951E-02
 mylbfgs> Energy and RMS force=    -168.9410173        0.3652949134E-01 after     21 steps, step:  0.27502E-02
 mylbfgs> Energy and RMS force=    -168.9421114        0.2987876617E-01 after     22 steps, step:  0.20377E-01
 mylbfgs> Energy and RMS force=    -168.9426800        0.5880139867E-01 after     23 steps, step:  0.14257E-01
 mylbfgs> Energy and RMS force=    -168.9432652        0.3536278017E-01 after     24 steps, step:  0.81248E-02
 mylbfgs> Energy and RMS force=    -168.9434834        0.2509816743E-01 after     25 steps, step:  0.22262E-02
 mylbfgs> Energy and RMS force=    -168.9439271        0.2429563353E-01 after     26 steps, step:  0.38434E-02
 mylbfgs> Energy and RMS force=    -168.9443521        0.3768849349E-01 after     27 steps, step:  0.58612E-02
 mylbfgs> Energy and RMS force=    -168.9448751        0.4517042660E-01 after     28 steps, step:  0.11788E-01
 mylbfgs> Energy and RMS force=    -168.9454427        0.3003448350E-01 after     29 steps, step:  0.86649E-02
 mylbfgs> Energy and RMS force=    -168.9461357        0.3053211302E-01 after     30 steps, step:  0.17481E-01
 mylbfgs> Energy and RMS force=    -168.9464269        0.5704574000E-01 after     31 steps, step:  0.13612E-01
 mylbfgs> Energy and RMS force=    -168.9467726        0.2295703870E-01 after     32 steps, step:  0.30493E-02
 mylbfgs> Energy and RMS force=    -168.9469296        0.1697894455E-01 after     33 steps, step:  0.14987E-02
 mylbfgs> Energy and RMS force=    -168.9470586        0.1889009653E-01 after     34 steps, step:  0.20355E-02
 mylbfgs> Energy and RMS force=    -168.9471670        0.5424371513E-01 after     35 steps, step:  0.69108E-02
 mylbfgs> Energy and RMS force=    -168.9474174        0.1708399354E-01 after     36 steps, step:  0.18044E-02
 mylbfgs> Energy and RMS force=    -168.9474878        0.1171105069E-01 after     37 steps, step:  0.11355E-02
 mylbfgs> Energy and RMS force=    -168.9475585        0.1149756109E-01 after     38 steps, step:  0.21833E-02
 mylbfgs> Energy and RMS force=    -168.9476222        0.2074338810E-01 after     39 steps, step:  0.28897E-02
 mylbfgs> Energy and RMS force=    -168.9476714        0.8964121973E-02 after     40 steps, step:  0.19321E-02
 mylbfgs> Energy and RMS force=    -168.9476870        0.6223885937E-02 after     41 steps, step:  0.36781E-03
 mylbfgs> Energy and RMS force=    -168.9477116        0.5577105071E-02 after     42 steps, step:  0.72521E-03
 mylbfgs> Energy and RMS force=    -168.9477260        0.1633601414E-01 after     43 steps, step:  0.15741E-02
 mylbfgs> Energy and RMS force=    -168.9477495        0.5854775845E-02 after     44 steps, step:  0.56679E-03
 mylbfgs> Energy and RMS force=    -168.9477578        0.3548231896E-02 after     45 steps, step:  0.60660E-03
 mylbfgs> Energy and RMS force=    -168.9477629        0.3562268934E-02 after     46 steps, step:  0.54281E-03
 mylbfgs> Energy and RMS force=    -168.9477685        0.7849956674E-02 after     47 steps, step:  0.10192E-02
 mylbfgs> Energy and RMS force=    -168.9477750        0.2498217024E-02 after     48 steps, step:  0.43023E-03
 mylbfgs> Energy and RMS force=    -168.9477768        0.1949704919E-02 after     49 steps, step:  0.16980E-03
 mylbfgs> Energy and RMS force=    -168.9477791        0.2477243250E-02 after     50 steps, step:  0.28163E-03
 mylbfgs> Energy and RMS force=    -168.9477798        0.4521624357E-02 after     51 steps, step:  0.35324E-03
 mylbfgs> Energy and RMS force=    -168.9477816        0.1499071345E-02 after     52 steps, step:  0.10601E-03
 mylbfgs> Energy and RMS force=    -168.9477822        0.1061190851E-02 after     53 steps, step:  0.12110E-03
 mylbfgs> Energy and RMS force=    -168.9477828        0.1118183495E-02 after     54 steps, step:  0.16443E-03
 mylbfgs> Energy and RMS force=    -168.9477838        0.9095505432E-03 after     55 steps, step:  0.23931E-03
 energy increase:    -168.947783785621     to     -168.947782986959     decreasing step to  0.24903814E-04
 mylbfgs> Energy and RMS force=    -168.9477839        0.7753588975E-03 after     56 steps, step:  0.24904E-04
 mylbfgs> Energy and RMS force=    -168.9477842        0.6285503801E-03 after     57 steps, step:  0.11294E-03
 mylbfgs> Energy and RMS force=    -168.9477843        0.5313820396E-03 after     58 steps, step:  0.87047E-04
 mylbfgs> Energy and RMS force=    -168.9477843        0.1241123713E-02 after     59 steps, step:  0.83657E-04
 mylbfgs> Energy and RMS force=    -168.9477845        0.4359108947E-03 after     60 steps, step:  0.18540E-04
 mylbfgs> Energy and RMS force=    -168.9477845        0.3418540287E-03 after     61 steps, step:  0.15291E-04
 mylbfgs> Energy and RMS force=    -168.9477846        0.4941163546E-03 after     62 steps, step:  0.54192E-04
 mylbfgs> Energy and RMS force=    -168.9477847        0.4403193286E-03 after     63 steps, step:  0.63660E-04
 mylbfgs> Energy and RMS force=    -168.9477848        0.9753978953E-03 after     64 steps, step:  0.12259E-03
 mylbfgs> Energy and RMS force=    -168.9477848        0.2655864423E-03 after     65 steps, step:  0.58444E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.2344662114E-03 after     66 steps, step:  0.16681E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.5849363493E-03 after     67 steps, step:  0.71658E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.1810110209E-03 after     68 steps, step:  0.19373E-04
 mylbfgs> Energy and RMS force=    -168.9477849        0.1353083292E-03 after     69 steps, step:  0.76555E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.2083775581E-03 after     70 steps, step:  0.31353E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.2180393505E-03 after     71 steps, step:  0.34511E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1203802554E-03 after     72 steps, step:  0.67534E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.1067272478E-03 after     73 steps, step:  0.23915E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1111270668E-03 after     74 steps, step:  0.18813E-04
 energy increase:    -168.947784989124     to     -168.947784981184     decreasing step to  0.65584365E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.1116353512E-03 after     75 steps, step:  0.65584E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.1215250291E-03 after     76 steps, step:  0.51868E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.4284934395E-03 after     77 steps, step:  0.51519E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1345198730E-03 after     78 steps, step:  0.83690E-05
 mylbfgs> Energy and RMS force=    -168.9477850        0.1066538300E-03 after     79 steps, step:  0.11599E-04
 mylbfgs> Energy and RMS force=    -168.9477850        0.1422413526E-03 after     80 steps, step:  0.18605E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.2964397372E-03 after     81 steps, step:  0.48287E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.2011531668E-03 after     82 steps, step:  0.55952E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1359614924E-03 after     83 steps, step:  0.26099E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1717627719E-03 after     84 steps, step:  0.49995E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.3165989100E-03 after     85 steps, step:  0.39229E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1605679479E-03 after     86 steps, step:  0.45065E-05
 mylbfgs> Energy and RMS force=    -168.9477851        0.1111120071E-03 after     87 steps, step:  0.16570E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1462586483E-03 after     88 steps, step:  0.23744E-04
 mylbfgs> Energy and RMS force=    -168.9477851        0.1688854722E-03 after     89 steps, step:  0.51896E-04
 energy increase:    -168.947785139155     to     -168.947785117720     decreasing step to  0.68353258E-05
 mylbfgs> Energy and RMS force=    -168.9477851        0.1619274039E-03 after     90 steps, step:  0.68353E-05
 mylbfgs> Energy and RMS force=    -168.9477851        0.1041197515E-03 after     91 steps, step:  0.34046E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.8165899020E-04 after     92 steps, step:  0.20932E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.1957328723E-03 after     93 steps, step:  0.41135E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.9290098120E-04 after     94 steps, step:  0.11134E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.8063666526E-04 after     95 steps, step:  0.47057E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.7887371802E-04 after     96 steps, step:  0.17482E-04
 energy increase:    -168.947785167565     to     -168.947785158994     decreasing step to  0.43590373E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.5625942351E-04 after     97 steps, step:  0.43590E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.6426888259E-04 after     98 steps, step:  0.19982E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.8968182514E-04 after     99 steps, step:  0.26106E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.1347778733E-03 after    100 steps, step:  0.35274E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.4775108889E-04 after    101 steps, step:  0.84297E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.4124937203E-04 after    102 steps, step:  0.30163E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.4514150021E-04 after    103 steps, step:  0.76125E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1252955303E-03 after    104 steps, step:  0.13434E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.3988776679E-04 after    105 steps, step:  0.55959E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.3480086822E-04 after    106 steps, step:  0.67089E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.5362108668E-04 after    107 steps, step:  0.16732E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.7893101539E-04 after    108 steps, step:  0.18271E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.3631377358E-04 after    109 steps, step:  0.13649E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.2625858248E-04 after    110 steps, step:  0.18409E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.2729343319E-04 after    111 steps, step:  0.40830E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.7519246582E-04 after    112 steps, step:  0.10542E-04
 mylbfgs> Energy and RMS force=    -168.9477852        0.2709832810E-04 after    113 steps, step:  0.34730E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1442830869E-04 after    114 steps, step:  0.28245E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1381465193E-04 after    115 steps, step:  0.23235E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1894477408E-04 after    116 steps, step:  0.36382E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.1956396701E-04 after    117 steps, step:  0.26665E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.8088898339E-05 after    118 steps, step:  0.10203E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.6125892527E-05 after    119 steps, step:  0.69505E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.5598204254E-05 after    120 steps, step:  0.67346E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1337177456E-04 after    121 steps, step:  0.10536E-05
 mylbfgs> Energy and RMS force=    -168.9477852        0.3489638109E-05 after    122 steps, step:  0.42886E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.2719048490E-05 after    123 steps, step:  0.15683E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.2670048122E-05 after    124 steps, step:  0.46485E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.6351309502E-05 after    125 steps, step:  0.57315E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.1435941580E-05 after    126 steps, step:  0.12957E-06
 mylbfgs> Energy and RMS force=    -168.9477852        0.7973063080E-06 after    127 steps, step:  0.63773E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0014330174
 mylbfgs> Final energy is   -168.94778518472882    
 Minus side of path:                     128 steps. Energy=    -168.9477852       time=       0.01
 path> number of entries in EofS file=   303
 Frames will be dumped to points.path.xyz with probability     0.1156/    0.1575 steps on the plus/minus sides
 Transition state will be frame number     19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3795480 0.50525         -168.8743024 0.73483E-01     -168.9477852   1.753   1.127   2.905  13.081
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -168.947785184728815 RMS=        0.000000797306308
 minpermdist> initial energy for structure B=                  -168.947785184730122 RMS=        0.000000857944297
        *NEW* (Placed in 25)                                    Known (#23)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484405 RMS=        0.000000877146007
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.067783832     for      1 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146009
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.342518342     for      2 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484405 RMS=        0.000000877146009
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.447009188     for      3 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484433 RMS=        0.000000877146011
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.345821570     for      4 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484405 RMS=        0.000000877146008
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.244589139     for      5 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484462 RMS=        0.000000877146008
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.962581720     for      6 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484433 RMS=        0.000000877146008
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.566933852     for      7 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484433 RMS=        0.000000877146008
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.560963758     for      8 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484376 RMS=        0.000000877146009
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.813942586     for      9 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484405 RMS=        0.000000877146008
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.245111005     for     10 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484433 RMS=        0.000000877146007
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.198817217     for     11 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484462 RMS=        0.000000877146006
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.150255908     for     12 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146005
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.123540372     for     13 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484519 RMS=        0.000000877146004
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.394199275     for     14 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146002
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.936919285     for     15 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146002
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.705781230     for     16 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146002
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.683811692     for     17 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484462 RMS=        0.000000877146003
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.935107179     for     18 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146001
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.358804752     for     19 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484490 RMS=        0.000000877146000
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.365181891     for     20 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484462 RMS=        0.000000877146000
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.952858412     for     21 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484405 RMS=        0.000000877146001
 minpermdist> initial energy for structure B=                  -169.331202936228806 RMS=        0.000000863111409
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.761644334     for     22 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484433 RMS=        0.000000877146001
 minpermdist> initial energy for structure B=                  -168.947785184730122 RMS=        0.000000857944297
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.126833149     for     23 and     25
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996484462 RMS=        0.000000877146002
 minpermdist> initial energy for structure B=                  -169.117727518769641 RMS=        0.000000762413401
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.637381628     for     24 and     25
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.907232E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -169.125910838517        -169.151989458985        -169.191293791540       -0.653829530230041E-01
path> energy at ts, C and D and diff=    -169.125910838517        -169.191293791581        -169.221469528945       -0.955586904281631E-01
path> energy at ts, C and D and diff=    -169.125910838517        -169.221469528974        -169.241122302815       -0.115211464298085    
path> energy at ts, C and D and diff=    -169.125910838517        -169.241122302833        -169.253252706265       -0.127341867748697    
path> energy at ts, C and D and diff=    -169.125910838517        -169.253252706276        -169.260630952923       -0.134720114406150    
path> energy at ts, C and D and diff=    -169.125910838517        -169.260630952930        -169.265115896036       -0.139205057519405    
path> energy at ts, C and D and diff=    -169.125910838517        -169.265115896040        -169.267851571430       -0.141940732913298    
path> energy at ts, C and D and diff=    -169.125910838517        -169.267851571433        -169.269526649966       -0.143615811449564    
path> energy at ts, C and D and diff=    -169.125910838517        -169.269526649968        -169.270555476220       -0.144644637702839    
path> energy at ts, C and D and diff=    -169.125910838517        -169.270555476221        -169.271188762887       -0.145277924370333    
path> energy at ts, C and D and diff=    -169.125910838517        -169.271188762887        -169.271579151070       -0.145668312553568    
path> energy at ts, C and D and diff=    -169.125910838517        -169.271579151071        -169.271820034483       -0.145909195966198    
 path> golden section + pushoff, energy, delta, step:     -169.271820034483       -0.145909195966198        0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2718944        0.2387900082     after      0 steps
 energy increase:    -169.271894410805     to     -167.701282545501     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.2843989        0.1853095838     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.2915282        0.1428852568     after      2 steps, step:  0.55888E-02
 mylbfgs> Energy and RMS force=    -169.3062557        0.1886010369     after      3 steps, step:  0.18088E-01
 mylbfgs> Energy and RMS force=    -169.3241636        0.2806838945     after      4 steps, step:  0.26871E-01
 mylbfgs> Energy and RMS force=    -169.3401338        0.3104617847     after      5 steps, step:  0.48627E-01
 mylbfgs> Energy and RMS force=    -169.3543481        0.2634290687     after      6 steps, step:  0.11650E-01
 mylbfgs> Energy and RMS force=    -169.3616494        0.8727687862E-01 after      7 steps, step:  0.80151E-02
 mylbfgs> Energy and RMS force=    -169.3637210        0.7246347360E-01 after      8 steps, step:  0.64694E-02
 mylbfgs> Energy and RMS force=    -169.3666481        0.8099036745E-01 after      9 steps, step:  0.10661E-01
 mylbfgs> Energy and RMS force=    -169.3679979        0.1749893819     after     10 steps, step:  0.13915E-01
 mylbfgs> Energy and RMS force=    -169.3704927        0.6133699542E-01 after     11 steps, step:  0.24386E-02
 mylbfgs> Energy and RMS force=    -169.3713909        0.4780664219E-01 after     12 steps, step:  0.27262E-02
 mylbfgs> Energy and RMS force=    -169.3723832        0.5071915360E-01 after     13 steps, step:  0.45904E-02
 mylbfgs> Energy and RMS force=    -169.3735568        0.8421263612E-01 after     14 steps, step:  0.80031E-02
 mylbfgs> Energy and RMS force=    -169.3743493        0.4040898844E-01 after     15 steps, step:  0.53454E-02
 mylbfgs> Energy and RMS force=    -169.3746819        0.3168529910E-01 after     16 steps, step:  0.12699E-02
 mylbfgs> Energy and RMS force=    -169.3754854        0.3776193126E-01 after     17 steps, step:  0.64445E-02
 energy increase:    -169.375485398281     to     -169.375478198559     decreasing step to  0.72936300E-03
 mylbfgs> Energy and RMS force=    -169.3756028        0.2933401160E-01 after     18 steps, step:  0.72936E-03
 mylbfgs> Energy and RMS force=    -169.3760762        0.2862943082E-01 after     19 steps, step:  0.55129E-02
 mylbfgs> Energy and RMS force=    -169.3763792        0.3230830208E-01 after     20 steps, step:  0.41740E-02
 energy increase:    -169.376379211963     to     -169.376338757881     decreasing step to  0.11094638E-02
 mylbfgs> Energy and RMS force=    -169.3764738        0.2853909943E-01 after     21 steps, step:  0.11095E-02
 mylbfgs> Energy and RMS force=    -169.3769283        0.1960491793E-01 after     22 steps, step:  0.81232E-02
 mylbfgs> Energy and RMS force=    -169.3771031        0.4126536134E-01 after     23 steps, step:  0.41453E-02
 mylbfgs> Energy and RMS force=    -169.3773382        0.1823885814E-01 after     24 steps, step:  0.19467E-02
 mylbfgs> Energy and RMS force=    -169.3774519        0.1740672674E-01 after     25 steps, step:  0.13772E-02
 mylbfgs> Energy and RMS force=    -169.3776714        0.2078068028E-01 after     26 steps, step:  0.33278E-02
 mylbfgs> Energy and RMS force=    -169.3776790        0.5317509548E-01 after     27 steps, step:  0.62805E-02
 mylbfgs> Energy and RMS force=    -169.3779299        0.1597369604E-01 after     28 steps, step:  0.10127E-02
 mylbfgs> Energy and RMS force=    -169.3780080        0.1278185729E-01 after     29 steps, step:  0.11929E-02
 mylbfgs> Energy and RMS force=    -169.3781527        0.1630742645E-01 after     30 steps, step:  0.38879E-02
 mylbfgs> Energy and RMS force=    -169.3782804        0.3152535342E-01 after     31 steps, step:  0.51683E-02
 mylbfgs> Energy and RMS force=    -169.3784140        0.1528094878E-01 after     32 steps, step:  0.40646E-02
 mylbfgs> Energy and RMS force=    -169.3784896        0.1370981525E-01 after     33 steps, step:  0.13512E-02
 mylbfgs> Energy and RMS force=    -169.3786287        0.1983907873E-01 after     34 steps, step:  0.39655E-02
 mylbfgs> Energy and RMS force=    -169.3787060        0.3869641438E-01 after     35 steps, step:  0.58254E-02
 mylbfgs> Energy and RMS force=    -169.3788333        0.1762643615E-01 after     36 steps, step:  0.79901E-03
 mylbfgs> Energy and RMS force=    -169.3789278        0.1271618302E-01 after     37 steps, step:  0.20263E-02
 mylbfgs> Energy and RMS force=    -169.3789928        0.1413092420E-01 after     38 steps, step:  0.23750E-02
 mylbfgs> Energy and RMS force=    -169.3791156        0.2404851144E-01 after     39 steps, step:  0.54303E-02
 mylbfgs> Energy and RMS force=    -169.3791678        0.2754476455E-01 after     40 steps, step:  0.51488E-02
 mylbfgs> Energy and RMS force=    -169.3792368        0.1069247775E-01 after     41 steps, step:  0.12282E-02
 mylbfgs> Energy and RMS force=    -169.3792705        0.9961914680E-02 after     42 steps, step:  0.53778E-03
 mylbfgs> Energy and RMS force=    -169.3793271        0.1125154118E-01 after     43 steps, step:  0.15780E-02
 mylbfgs> Energy and RMS force=    -169.3794011        0.1396462565E-01 after     44 steps, step:  0.35294E-02
 energy increase:    -169.379401086137     to     -169.379341065508     decreasing step to  0.47534956E-03
 mylbfgs> Energy and RMS force=    -169.3794130        0.1101418466E-01 after     45 steps, step:  0.47535E-03
 mylbfgs> Energy and RMS force=    -169.3794431        0.6206043120E-02 after     46 steps, step:  0.22427E-02
 mylbfgs> Energy and RMS force=    -169.3794561        0.6366502532E-02 after     47 steps, step:  0.10698E-02
 energy increase:    -169.379456142816     to     -169.379446521541     decreasing step to  0.28560221E-03
 mylbfgs> Energy and RMS force=    -169.3794621        0.5811868967E-02 after     48 steps, step:  0.28560E-03
 mylbfgs> Energy and RMS force=    -169.3794860        0.4713945135E-02 after     49 steps, step:  0.20483E-02
 mylbfgs> Energy and RMS force=    -169.3795003        0.6534260493E-02 after     50 steps, step:  0.11453E-02
 mylbfgs> Energy and RMS force=    -169.3795067        0.1028301364E-01 after     51 steps, step:  0.16348E-02
 mylbfgs> Energy and RMS force=    -169.3795157        0.3499790007E-02 after     52 steps, step:  0.41192E-03
 mylbfgs> Energy and RMS force=    -169.3795186        0.3050577207E-02 after     53 steps, step:  0.13891E-03
 mylbfgs> Energy and RMS force=    -169.3795248        0.3838868591E-02 after     54 steps, step:  0.41386E-03
 mylbfgs> Energy and RMS force=    -169.3795298        0.5104684215E-02 after     55 steps, step:  0.64506E-03
 mylbfgs> Energy and RMS force=    -169.3795340        0.3231599741E-02 after     56 steps, step:  0.79942E-03
 mylbfgs> Energy and RMS force=    -169.3795367        0.2146063915E-02 after     57 steps, step:  0.21124E-03
 mylbfgs> Energy and RMS force=    -169.3795396        0.2109118349E-02 after     58 steps, step:  0.57059E-03
 mylbfgs> Energy and RMS force=    -169.3795403        0.4292350316E-02 after     59 steps, step:  0.29723E-03
 mylbfgs> Energy and RMS force=    -169.3795418        0.1759523112E-02 after     60 steps, step:  0.64965E-04
 mylbfgs> Energy and RMS force=    -169.3795430        0.1096508205E-02 after     61 steps, step:  0.13323E-03
 mylbfgs> Energy and RMS force=    -169.3795437        0.1437878997E-02 after     62 steps, step:  0.15698E-03
 mylbfgs> Energy and RMS force=    -169.3795446        0.2432120695E-02 after     63 steps, step:  0.25256E-03
 mylbfgs> Energy and RMS force=    -169.3795451        0.1999092875E-02 after     64 steps, step:  0.26114E-03
 mylbfgs> Energy and RMS force=    -169.3795455        0.8523786414E-03 after     65 steps, step:  0.71222E-04
 mylbfgs> Energy and RMS force=    -169.3795457        0.7218669104E-03 after     66 steps, step:  0.35840E-04
 mylbfgs> Energy and RMS force=    -169.3795460        0.8144983045E-03 after     67 steps, step:  0.95559E-04
 mylbfgs> Energy and RMS force=    -169.3795463        0.1628694868E-02 after     68 steps, step:  0.16339E-03
 mylbfgs> Energy and RMS force=    -169.3795466        0.6719418125E-03 after     69 steps, step:  0.11330E-03
 mylbfgs> Energy and RMS force=    -169.3795467        0.4612025153E-03 after     70 steps, step:  0.40051E-04
 mylbfgs> Energy and RMS force=    -169.3795468        0.4554260517E-03 after     71 steps, step:  0.74988E-04
 energy increase:    -169.379546766255     to     -169.379546755270     decreasing step to  0.71852525E-05
 mylbfgs> Energy and RMS force=    -169.3795468        0.3687799499E-03 after     72 steps, step:  0.71853E-05
 mylbfgs> Energy and RMS force=    -169.3795469        0.3783965525E-03 after     73 steps, step:  0.51811E-04
 mylbfgs> Energy and RMS force=    -169.3795469        0.4080302340E-03 after     74 steps, step:  0.37827E-04
 mylbfgs> Energy and RMS force=    -169.3795469        0.1177174608E-02 after     75 steps, step:  0.10589E-03
 mylbfgs> Energy and RMS force=    -169.3795470        0.3946242321E-03 after     76 steps, step:  0.17019E-04
 mylbfgs> Energy and RMS force=    -169.3795471        0.3110849623E-03 after     77 steps, step:  0.19975E-04
 mylbfgs> Energy and RMS force=    -169.3795471        0.3881992420E-03 after     78 steps, step:  0.57139E-04
 mylbfgs> Energy and RMS force=    -169.3795472        0.5767952560E-03 after     79 steps, step:  0.87813E-04
 mylbfgs> Energy and RMS force=    -169.3795473        0.7822417179E-03 after     80 steps, step:  0.18365E-03
 mylbfgs> Energy and RMS force=    -169.3795474        0.3790124485E-03 after     81 steps, step:  0.21202E-04
 mylbfgs> Energy and RMS force=    -169.3795474        0.3873507175E-03 after     82 steps, step:  0.35442E-04
 mylbfgs> Energy and RMS force=    -169.3795475        0.4370513349E-03 after     83 steps, step:  0.79790E-04
 energy increase:    -169.379547513476     to     -169.379547465180     decreasing step to  0.21543979E-04
 mylbfgs> Energy and RMS force=    -169.3795475        0.3889707526E-03 after     84 steps, step:  0.21544E-04
 mylbfgs> Energy and RMS force=    -169.3795476        0.3316893497E-03 after     85 steps, step:  0.17230E-03
 mylbfgs> Energy and RMS force=    -169.3795477        0.7026360854E-03 after     86 steps, step:  0.11771E-03
 mylbfgs> Energy and RMS force=    -169.3795477        0.2550765319E-03 after     87 steps, step:  0.64496E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.2294804007E-03 after     88 steps, step:  0.16792E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.3445199908E-03 after     89 steps, step:  0.35209E-04
 mylbfgs> Energy and RMS force=    -169.3795478        0.3692460743E-03 after     90 steps, step:  0.62015E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.2637314679E-03 after     91 steps, step:  0.42033E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.2786668765E-03 after     92 steps, step:  0.76268E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.2296033116E-03 after     93 steps, step:  0.29112E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1765819038E-03 after     94 steps, step:  0.15163E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.3037535452E-03 after     95 steps, step:  0.38048E-04
 mylbfgs> Energy and RMS force=    -169.3795479        0.1609000373E-03 after     96 steps, step:  0.21056E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.1294546154E-03 after     97 steps, step:  0.37408E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2356027620E-03 after     98 steps, step:  0.41135E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.2289054711E-03 after     99 steps, step:  0.39117E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.1162930590E-03 after    100 steps, step:  0.55585E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8764182784E-04 after    101 steps, step:  0.22826E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.8005228123E-04 after    102 steps, step:  0.19359E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.2536544947E-03 after    103 steps, step:  0.31232E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.5613877699E-04 after    104 steps, step:  0.93864E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.4536516014E-04 after    105 steps, step:  0.76160E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8765577204E-04 after    106 steps, step:  0.11637E-04
 mylbfgs> Energy and RMS force=    -169.3795480        0.5139754194E-04 after    107 steps, step:  0.86793E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2863120986E-04 after    108 steps, step:  0.63255E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2665532480E-04 after    109 steps, step:  0.80155E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.4123222569E-04 after    110 steps, step:  0.65244E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2393999846E-04 after    111 steps, step:  0.53150E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1694285013E-04 after    112 steps, step:  0.27433E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2032952702E-04 after    113 steps, step:  0.63197E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.5750329422E-04 after    114 steps, step:  0.52670E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1747133109E-04 after    115 steps, step:  0.15971E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.9400658889E-05 after    116 steps, step:  0.75891E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1149191712E-04 after    117 steps, step:  0.13311E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.2122416337E-04 after    118 steps, step:  0.16869E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.8456422090E-05 after    119 steps, step:  0.96234E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.6552792835E-05 after    120 steps, step:  0.32513E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.6920234784E-05 after    121 steps, step:  0.65739E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.8764556515E-05 after    122 steps, step:  0.11832E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.1139035489E-04 after    123 steps, step:  0.17548E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.4425341789E-05 after    124 steps, step:  0.29932E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.4021803117E-05 after    125 steps, step:  0.22632E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5446822414E-05 after    126 steps, step:  0.86223E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1437618378E-04 after    127 steps, step:  0.14642E-05
 mylbfgs> Energy and RMS force=    -169.3795480        0.3554211385E-05 after    128 steps, step:  0.22310E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2502578161E-05 after    129 steps, step:  0.14493E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2626547400E-05 after    130 steps, step:  0.46868E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5258772902E-05 after    131 steps, step:  0.55522E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2671305636E-05 after    132 steps, step:  0.43127E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2255336699E-05 after    133 steps, step:  0.34352E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.3015504610E-05 after    134 steps, step:  0.42991E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.5253589028E-05 after    135 steps, step:  0.57974E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1705440077E-05 after    136 steps, step:  0.10584E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1350895982E-05 after    137 steps, step:  0.75438E-07
 mylbfgs> Energy and RMS force=    -169.3795480        0.1488292659E-05 after    138 steps, step:  0.12827E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.2781953770E-05 after    139 steps, step:  0.27419E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.1574872102E-05 after    140 steps, step:  0.21112E-06
 mylbfgs> Energy and RMS force=    -169.3795480        0.8284734394E-06 after    141 steps, step:  0.39686E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0017311909
 mylbfgs> Final energy is   -169.37954799649242    
 Plus  side of path:                     142 steps. Energy=    -169.3795480       time=       0.01
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -169.125910838517        -169.151389402773        -169.189481044755       -0.635702062381540E-01
path> energy at ts, C and D and diff=    -169.125910838517        -169.189481044795        -169.219279618769       -0.933687802525753E-01
path> energy at ts, C and D and diff=    -169.125910838517        -169.219279618798        -169.239357341507       -0.113446502989746    
path> energy at ts, C and D and diff=    -169.125910838517        -169.239357341525        -169.252202771503       -0.126291932985879    
path> energy at ts, C and D and diff=    -169.125910838517        -169.252202771515        -169.260258110674       -0.134347272156845    
path> energy at ts, C and D and diff=    -169.125910838517        -169.260258110681        -169.265268622928       -0.139357784411402    
path> energy at ts, C and D and diff=    -169.125910838517        -169.265268622933        -169.268374513705       -0.142463675187713    
path> energy at ts, C and D and diff=    -169.125910838517        -169.268374513707        -169.270296859918       -0.144386021401658    
path> energy at ts, C and D and diff=    -169.125910838517        -169.270296859920        -169.271485832386       -0.145574993869502    
path> energy at ts, C and D and diff=    -169.125910838517        -169.271485832387        -169.272220959526       -0.146310121009350    
path> energy at ts, C and D and diff=    -169.125910838517        -169.272220959527        -169.272675398638       -0.146764560121255    
path> energy at ts, C and D and diff=    -169.125910838517        -169.272675398639        -169.272956295477       -0.147045456960342    
 path> golden section - pushoff, energy, delta, step:     -169.272956295477       -0.147045456960342       -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.2730431        0.2717227356     after      0 steps
 energy increase:    -169.273043103051     to     -168.093739406365     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.2912921        0.1824303166     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.3053201        0.1979459341     after      2 steps, step:  0.10865E-01
 mylbfgs> Energy and RMS force=    -169.3411267        0.3381815197     after      3 steps, step:  0.34504E-01
 mylbfgs> Energy and RMS force=    -169.4251709        0.6228445123     after      4 steps, step:  0.95075E-01
 mylbfgs> Energy and RMS force=    -169.4678576        0.8430766814     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6030308        0.5652838836     after      6 steps, step:  0.26492E-01
 mylbfgs> Energy and RMS force=    -169.7207206        0.3655338227     after      7 steps, step:  0.62812E-01
 mylbfgs> Energy and RMS force=    -169.7843528        0.4312953182     after      8 steps, step:  0.56267E-01
 mylbfgs> Energy and RMS force=    -169.8117679        0.6337746555     after      9 steps, step:  0.46947E-01
 mylbfgs> Energy and RMS force=    -169.8472795        0.3111715100     after     10 steps, step:  0.10214E-01
 mylbfgs> Energy and RMS force=    -169.8729891        0.2525061022     after     11 steps, step:  0.15868E-01
 mylbfgs> Energy and RMS force=    -169.8991422        0.2770280298     after     12 steps, step:  0.28527E-01
 mylbfgs> Energy and RMS force=    -169.9236033        0.5087914023     after     13 steps, step:  0.48216E-01
 mylbfgs> Energy and RMS force=    -169.9529092        0.2471468923     after     14 steps, step:  0.24599E-01
 mylbfgs> Energy and RMS force=    -169.9685578        0.2277267029     after     15 steps, step:  0.11607E-01
 mylbfgs> Energy and RMS force=    -169.9981196        0.2723455531     after     16 steps, step:  0.41140E-01
 mylbfgs> Energy and RMS force=    -170.0007516        0.7504068168     after     17 steps, step:  0.82430E-01
 mylbfgs> Energy and RMS force=    -170.0420963        0.2272337714     after     18 steps, step:  0.10381E-01
 mylbfgs> Energy and RMS force=    -170.0547733        0.1663019227     after     19 steps, step:  0.13152E-01
 mylbfgs> Energy and RMS force=    -170.0703155        0.1947093276     after     20 steps, step:  0.32362E-01
 energy increase:    -170.070315450558     to     -170.069847304453     decreasing step to  0.32093217E-02
 mylbfgs> Energy and RMS force=    -170.0735531        0.1800057857     after     21 steps, step:  0.32093E-02
 mylbfgs> Energy and RMS force=    -170.0903644        0.1654941541     after     22 steps, step:  0.31040E-01
 mylbfgs> Energy and RMS force=    -170.1034614        0.1962645683     after     23 steps, step:  0.19021E-01
 mylbfgs> Energy and RMS force=    -170.1177520        0.3955074667     after     24 steps, step:  0.50121E-01
 mylbfgs> Energy and RMS force=    -170.1342409        0.1879716522     after     25 steps, step:  0.10365E-01
 mylbfgs> Energy and RMS force=    -170.1463290        0.1898790637     after     26 steps, step:  0.13580E-01
 mylbfgs> Energy and RMS force=    -170.1683834        0.2638126596     after     27 steps, step:  0.37986E-01
 mylbfgs> Energy and RMS force=    -170.1899048        0.5242967225     after     28 steps, step:  0.70981E-01
 mylbfgs> Energy and RMS force=    -170.2173215        0.2304570910     after     29 steps, step:  0.28804E-01
 mylbfgs> Energy and RMS force=    -170.2393649        0.2157201362     after     30 steps, step:  0.19282E-01
 mylbfgs> Energy and RMS force=    -170.2563412        0.2367792715     after     31 steps, step:  0.37843E-01
 mylbfgs> Energy and RMS force=    -170.2690361        0.3698144902     after     32 steps, step:  0.38317E-01
 mylbfgs> Energy and RMS force=    -170.2835678        0.1770712809     after     33 steps, step:  0.10731E-01
 mylbfgs> Energy and RMS force=    -170.2924799        0.1377644556     after     34 steps, step:  0.15651E-01
 mylbfgs> Energy and RMS force=    -170.2985510        0.1463264090     after     35 steps, step:  0.12682E-01
 mylbfgs> Energy and RMS force=    -170.3067817        0.1453898457     after     36 steps, step:  0.23483E-01
 mylbfgs> Energy and RMS force=    -170.3128185        0.1184680613     after     37 steps, step:  0.14195E-01
 mylbfgs> Energy and RMS force=    -170.3180823        0.1133474895     after     38 steps, step:  0.14209E-01
 mylbfgs> Energy and RMS force=    -170.3227380        0.1417810730     after     39 steps, step:  0.21407E-01
 mylbfgs> Energy and RMS force=    -170.3278526        0.1108807183     after     40 steps, step:  0.13339E-01
 mylbfgs> Energy and RMS force=    -170.3327653        0.1023941679     after     41 steps, step:  0.13858E-01
 mylbfgs> Energy and RMS force=    -170.3367936        0.1642192805     after     42 steps, step:  0.21156E-01
 mylbfgs> Energy and RMS force=    -170.3408691        0.8438675590E-01 after     43 steps, step:  0.14554E-01
 mylbfgs> Energy and RMS force=    -170.3433920        0.7864553971E-01 after     44 steps, step:  0.75800E-02
 mylbfgs> Energy and RMS force=    -170.3463745        0.1175899153     after     45 steps, step:  0.17667E-01
 mylbfgs> Energy and RMS force=    -170.3489086        0.1180387459     after     46 steps, step:  0.14598E-01
 mylbfgs> Energy and RMS force=    -170.3509078        0.7093902261E-01 after     47 steps, step:  0.37903E-02
 mylbfgs> Energy and RMS force=    -170.3531206        0.5723045644E-01 after     48 steps, step:  0.10805E-01
 mylbfgs> Energy and RMS force=    -170.3541900        0.7315336901E-01 after     49 steps, step:  0.71036E-02
 mylbfgs> Energy and RMS force=    -170.3553772        0.5463630376E-01 after     50 steps, step:  0.72549E-02
 mylbfgs> Energy and RMS force=    -170.3567265        0.6955031502E-01 after     51 steps, step:  0.12765E-01
 mylbfgs> Energy and RMS force=    -170.3574321        0.7505161395E-01 after     52 steps, step:  0.10977E-01
 mylbfgs> Energy and RMS force=    -170.3581216        0.4337583015E-01 after     53 steps, step:  0.21467E-02
 mylbfgs> Energy and RMS force=    -170.3589641        0.3657615145E-01 after     54 steps, step:  0.40745E-02
 mylbfgs> Energy and RMS force=    -170.3596645        0.4567568445E-01 after     55 steps, step:  0.66116E-02
 mylbfgs> Energy and RMS force=    -170.3600621        0.9563905254E-01 after     56 steps, step:  0.14131E-01
 mylbfgs> Energy and RMS force=    -170.3608730        0.3139229991E-01 after     57 steps, step:  0.17136E-02
 mylbfgs> Energy and RMS force=    -170.3612161        0.2715406904E-01 after     58 steps, step:  0.28311E-02
 mylbfgs> Energy and RMS force=    -170.3615850        0.2899873298E-01 after     59 steps, step:  0.55193E-02
 mylbfgs> Energy and RMS force=    -170.3616757        0.7335390083E-01 after     60 steps, step:  0.87888E-02
 mylbfgs> Energy and RMS force=    -170.3621141        0.2176301300E-01 after     61 steps, step:  0.12201E-02
 mylbfgs> Energy and RMS force=    -170.3622439        0.1703283007E-01 after     62 steps, step:  0.96683E-03
 mylbfgs> Energy and RMS force=    -170.3624199        0.2080423383E-01 after     63 steps, step:  0.27678E-02
 mylbfgs> Energy and RMS force=    -170.3625179        0.5071422403E-01 after     64 steps, step:  0.46650E-02
 mylbfgs> Energy and RMS force=    -170.3627103        0.1950463123E-01 after     65 steps, step:  0.15097E-02
 mylbfgs> Energy and RMS force=    -170.3627949        0.1384617479E-01 after     66 steps, step:  0.13267E-02
 mylbfgs> Energy and RMS force=    -170.3628769        0.1607032679E-01 after     67 steps, step:  0.19968E-02
 mylbfgs> Energy and RMS force=    -170.3629962        0.1519737245E-01 after     68 steps, step:  0.29990E-02
 energy increase:    -170.362996167250     to     -170.362933350439     decreasing step to  0.39319836E-03
 mylbfgs> Energy and RMS force=    -170.3630109        0.1360901909E-01 after     69 steps, step:  0.39320E-03
 mylbfgs> Energy and RMS force=    -170.3630680        0.7157626178E-02 after     70 steps, step:  0.23460E-02
 mylbfgs> Energy and RMS force=    -170.3630873        0.7086114196E-02 after     71 steps, step:  0.90294E-03
 mylbfgs> Energy and RMS force=    -170.3630952        0.1311922355E-01 after     72 steps, step:  0.97246E-03
 mylbfgs> Energy and RMS force=    -170.3631089        0.3927429109E-02 after     73 steps, step:  0.26384E-03
 mylbfgs> Energy and RMS force=    -170.3631121        0.3382190920E-02 after     74 steps, step:  0.13987E-03
 mylbfgs> Energy and RMS force=    -170.3631189        0.4309282713E-02 after     75 steps, step:  0.39657E-03
 mylbfgs> Energy and RMS force=    -170.3631252        0.4678482074E-02 after     76 steps, step:  0.47104E-03
 mylbfgs> Energy and RMS force=    -170.3631292        0.4690498753E-02 after     77 steps, step:  0.61563E-03
 mylbfgs> Energy and RMS force=    -170.3631329        0.2579568673E-02 after     78 steps, step:  0.15187E-03
 mylbfgs> Energy and RMS force=    -170.3631370        0.2557313171E-02 after     79 steps, step:  0.36093E-03
 mylbfgs> Energy and RMS force=    -170.3631400        0.2545734475E-02 after     80 steps, step:  0.35819E-03
 energy increase:    -170.363140040418     to     -170.363135158164     decreasing step to  0.96104614E-04
 mylbfgs> Energy and RMS force=    -170.3631409        0.2276655496E-02 after     81 steps, step:  0.96105E-04
 mylbfgs> Energy and RMS force=    -170.3631440        0.1588398952E-02 after     82 steps, step:  0.61825E-03
 mylbfgs> Energy and RMS force=    -170.3631451        0.3155126093E-02 after     83 steps, step:  0.33227E-03
 mylbfgs> Energy and RMS force=    -170.3631464        0.1249039185E-02 after     84 steps, step:  0.15610E-03
 mylbfgs> Energy and RMS force=    -170.3631468        0.1123378497E-02 after     85 steps, step:  0.72732E-04
 mylbfgs> Energy and RMS force=    -170.3631476        0.1388186248E-02 after     86 steps, step:  0.17661E-03
 mylbfgs> Energy and RMS force=    -170.3631479        0.2667775770E-02 after     87 steps, step:  0.27256E-03
 mylbfgs> Energy and RMS force=    -170.3631485        0.9032637783E-03 after     88 steps, step:  0.45347E-04
 mylbfgs> Energy and RMS force=    -170.3631486        0.5899940855E-03 after     89 steps, step:  0.35377E-04
 mylbfgs> Energy and RMS force=    -170.3631488        0.6154517448E-03 after     90 steps, step:  0.72746E-04
 mylbfgs> Energy and RMS force=    -170.3631490        0.1176035112E-02 after     91 steps, step:  0.12854E-03
 mylbfgs> Energy and RMS force=    -170.3631492        0.7202196333E-03 after     92 steps, step:  0.97323E-04
 mylbfgs> Energy and RMS force=    -170.3631494        0.5599864932E-03 after     93 steps, step:  0.50223E-04
 mylbfgs> Energy and RMS force=    -170.3631495        0.5909013663E-03 after     94 steps, step:  0.74139E-04
 mylbfgs> Energy and RMS force=    -170.3631496        0.1234652688E-02 after     95 steps, step:  0.14625E-03
 mylbfgs> Energy and RMS force=    -170.3631498        0.4258507457E-03 after     96 steps, step:  0.38944E-04
 mylbfgs> Energy and RMS force=    -170.3631498        0.3451432537E-03 after     97 steps, step:  0.29017E-04
 mylbfgs> Energy and RMS force=    -170.3631499        0.3775884587E-03 after     98 steps, step:  0.46629E-04
 mylbfgs> Energy and RMS force=    -170.3631499        0.1241177510E-02 after     99 steps, step:  0.13551E-03
 mylbfgs> Energy and RMS force=    -170.3631500        0.4010097766E-03 after    100 steps, step:  0.16802E-04
 mylbfgs> Energy and RMS force=    -170.3631501        0.3077241029E-03 after    101 steps, step:  0.32462E-04
 mylbfgs> Energy and RMS force=    -170.3631501        0.3723320381E-03 after    102 steps, step:  0.73192E-04
 mylbfgs> Energy and RMS force=    -170.3631502        0.6161790456E-03 after    103 steps, step:  0.10324E-03
 mylbfgs> Energy and RMS force=    -170.3631503        0.4704189250E-03 after    104 steps, step:  0.13622E-03
 mylbfgs> Energy and RMS force=    -170.3631503        0.2814674224E-03 after    105 steps, step:  0.15765E-04
 mylbfgs> Energy and RMS force=    -170.3631503        0.2868076146E-03 after    106 steps, step:  0.32336E-04
 mylbfgs> Energy and RMS force=    -170.3631504        0.3990585400E-03 after    107 steps, step:  0.58059E-04
 mylbfgs> Energy and RMS force=    -170.3631504        0.3827075198E-03 after    108 steps, step:  0.11438E-03
 mylbfgs> Energy and RMS force=    -170.3631505        0.3727571031E-03 after    109 steps, step:  0.62605E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.2450448750E-03 after    110 steps, step:  0.34249E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.2421589581E-03 after    111 steps, step:  0.45050E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.3440295425E-03 after    112 steps, step:  0.37533E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1870165172E-03 after    113 steps, step:  0.95542E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1423178309E-03 after    114 steps, step:  0.18493E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1535724843E-03 after    115 steps, step:  0.16364E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.2792268593E-03 after    116 steps, step:  0.51712E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.8949262256E-04 after    117 steps, step:  0.61943E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.6792845642E-04 after    118 steps, step:  0.42936E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.6479152423E-04 after    119 steps, step:  0.79094E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1807430055E-03 after    120 steps, step:  0.17094E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.4739211222E-04 after    121 steps, step:  0.27496E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.3535585141E-04 after    122 steps, step:  0.28923E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.3308445529E-04 after    123 steps, step:  0.67057E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.9601672807E-04 after    124 steps, step:  0.56414E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.3121785112E-04 after    125 steps, step:  0.23132E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2164720226E-04 after    126 steps, step:  0.20541E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2813669476E-04 after    127 steps, step:  0.29500E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.4123823555E-04 after    128 steps, step:  0.40435E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.3152762945E-04 after    129 steps, step:  0.36922E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1786878197E-04 after    130 steps, step:  0.82004E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2053429642E-04 after    131 steps, step:  0.18047E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1861357411E-04 after    132 steps, step:  0.25702E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.4576274311E-04 after    133 steps, step:  0.52795E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1853016157E-04 after    134 steps, step:  0.24507E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1699153693E-04 after    135 steps, step:  0.12202E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2110271149E-04 after    136 steps, step:  0.30438E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.5653606692E-04 after    137 steps, step:  0.68228E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1233023117E-04 after    138 steps, step:  0.11210E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.7770613096E-05 after    139 steps, step:  0.65587E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.8239669333E-05 after    140 steps, step:  0.13253E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1696989193E-04 after    141 steps, step:  0.17439E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.7802055880E-05 after    142 steps, step:  0.13687E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.7011445678E-05 after    143 steps, step:  0.75928E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.8894717033E-05 after    144 steps, step:  0.13991E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1752456186E-04 after    145 steps, step:  0.19706E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.4751087828E-05 after    146 steps, step:  0.44521E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3538731350E-05 after    147 steps, step:  0.15932E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.4525488771E-05 after    148 steps, step:  0.40430E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.9613313583E-05 after    149 steps, step:  0.85877E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5665387510E-05 after    150 steps, step:  0.60854E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.4709295153E-05 after    151 steps, step:  0.11188E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.6351405486E-05 after    152 steps, step:  0.97841E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.7208796446E-05 after    153 steps, step:  0.17255E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.4285233360E-05 after    154 steps, step:  0.58373E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3794126940E-05 after    155 steps, step:  0.61582E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5641134469E-05 after    156 steps, step:  0.54977E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3143987949E-05 after    157 steps, step:  0.24353E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3077192235E-05 after    158 steps, step:  0.53956E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3963233836E-05 after    159 steps, step:  0.43517E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2638844028E-05 after    160 steps, step:  0.56784E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1988249595E-05 after    161 steps, step:  0.38712E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5522740746E-05 after    162 steps, step:  0.56708E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1606676130E-05 after    163 steps, step:  0.92604E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.1236994369E-05 after    164 steps, step:  0.58518E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.1358556229E-05 after    165 steps, step:  0.22111E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.4062865495E-05 after    166 steps, step:  0.30395E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1305908285E-05 after    167 steps, step:  0.65259E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.7514085873E-06 after    168 steps, step:  0.11503E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0012726410
 mylbfgs> Final energy is   -170.36315061060077    
 Minus side of path:                     169 steps. Energy=    -170.3631506       time=       0.01
 path> number of entries in EofS file=   312
 Frames will be dumped to points.path.xyz with probability     0.1418/    0.1190 steps on the plus/minus sides
 Transition state will be frame number     20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3795480 0.25364         -169.1259108  1.2372         -170.3631506   2.156   1.167   2.848  13.342
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -169.379547996492420 RMS=        0.000000828473439
 minpermdist> initial energy for structure B=                  -169.379547996484405 RMS=        0.000000877146002
        Known (#25)                                             *NEW* (Placed in 26)
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600769 RMS=        0.000000751408587
 minpermdist> initial energy for structure B=                  -173.928426590628533 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.123789212     for      1 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408587
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.033064780     for      2 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600854 RMS=        0.000000751408584
 minpermdist> initial energy for structure B=                  -168.996469613158808 RMS=        0.000000880025127
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.722900142     for      3 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600854 RMS=        0.000000751408589
 minpermdist> initial energy for structure B=                  -168.885583756102591 RMS=        0.000000916079210
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.728651269     for      4 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600854 RMS=        0.000000751408591
 minpermdist> initial energy for structure B=                  -169.488857135571607 RMS=        0.000000835664027
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.662832834     for      5 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408584
 minpermdist> initial energy for structure B=                  -169.844658803492877 RMS=        0.000000718311244
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.362474951     for      6 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408583
 minpermdist> initial energy for structure B=                  -170.361742325301577 RMS=        0.000000949459090
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.513153324     for      7 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408582
 minpermdist> initial energy for structure B=                  -169.439046638961656 RMS=        0.000000737665257
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.573842812     for      8 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600769 RMS=        0.000000751408577
 minpermdist> initial energy for structure B=                  -171.856022428844256 RMS=        0.000000471612583
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.182599284     for      9 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408580
 minpermdist> initial energy for structure B=                  -168.667835325507554 RMS=        0.000000773142222
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.573087267     for     10 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408579
 minpermdist> initial energy for structure B=                  -168.599172746604609 RMS=        0.000000743250383
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.519326787     for     11 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408580
 minpermdist> initial energy for structure B=                  -168.615270617217163 RMS=        0.000000762008578
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.477469327     for     12 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408577
 minpermdist> initial energy for structure B=                  -168.517971071428548 RMS=        0.000000803367436
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.502076580     for     13 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408581
 minpermdist> initial energy for structure B=                  -169.670208031290770 RMS=        0.000000897214013
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.759998772     for     14 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600769 RMS=        0.000000751408589
 minpermdist> initial energy for structure B=                  -170.940862382369090 RMS=        0.000000994711274
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.280641082     for     15 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408585
 minpermdist> initial energy for structure B=                  -170.389773527795626 RMS=        0.000000667317282
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.056900024     for     16 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600854 RMS=        0.000000751408590
 minpermdist> initial energy for structure B=                  -169.591562075595789 RMS=        0.000000980663877
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.036752668     for     17 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408581
 minpermdist> initial energy for structure B=                  -169.585869651281513 RMS=        0.000000890678092
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.288618408     for     18 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408582
 minpermdist> initial energy for structure B=                  -169.315230447459271 RMS=        0.000000746256399
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.741944586     for     19 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408576
 minpermdist> initial energy for structure B=                  -169.933049460107696 RMS=        0.000000997849618
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.823606077     for     20 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600854 RMS=        0.000000751408577
 minpermdist> initial energy for structure B=                  -169.286145670465203 RMS=        0.000000946807316
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.196122451     for     21 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600769 RMS=        0.000000751408574
 minpermdist> initial energy for structure B=                  -169.331202936228806 RMS=        0.000000863111409
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.078602943     for     22 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600798 RMS=        0.000000751408570
 minpermdist> initial energy for structure B=                  -168.947785184730122 RMS=        0.000000857944297
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.736139186     for     23 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600769 RMS=        0.000000751408573
 minpermdist> initial energy for structure B=                  -169.117727518769641 RMS=        0.000000762413401
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.111858211     for     24 and     26
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610600826 RMS=        0.000000751408570
 minpermdist> initial energy for structure B=                  -169.379547996484405 RMS=        0.000000877146002
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.166702002     for     25 and     26
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 bfgsts> resetting maximum step sizes to     0.5000000000E-01

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.938343E+01  0.200000E+00 0.454545E-01    0.100000E+01
 -------------------------------------------------------------------------------
path> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
path> energy at ts, C and D and diff=    -168.707235341072        -168.732734041102        -168.767702962990       -0.604676219177804E-01
path> energy at ts, C and D and diff=    -168.707235341072        -168.767702963024        -168.791453183559       -0.842178424871918E-01
path> energy at ts, C and D and diff=    -168.707235341072        -168.791453183580        -168.804988145512       -0.977528044396649E-01
path> energy at ts, C and D and diff=    -168.707235341072        -168.804988145523        -168.812314882512       -0.105079541439807    
path> energy at ts, C and D and diff=    -168.707235341072        -168.812314882518        -168.816280160353       -0.109044819280996    
path> energy at ts, C and D and diff=    -168.707235341072        -168.816280160356        -168.818472585642       -0.111237244569651    
path> energy at ts, C and D and diff=    -168.707235341072        -168.818472585643        -168.819718099258       -0.112482758186559    
path> energy at ts, C and D and diff=    -168.707235341072        -168.819718099259        -168.820443397218       -0.113208056146135    
path> energy at ts, C and D and diff=    -168.707235341072        -168.820443397219        -168.820874028269       -0.113638687196953    
path> energy at ts, C and D and diff=    -168.707235341072        -168.820874028269        -168.821133286224       -0.113897945152075    
path> energy at ts, C and D and diff=    -168.707235341072        -168.821133286224        -168.821290849431       -0.114055508359229    
path> energy at ts, C and D and diff=    -168.707235341072        -168.821290849431        -168.821387201463       -0.114151860390763    
 path> golden section + pushoff, energy, delta, step:     -168.821387201463       -0.114151860390763        0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8214168        0.2076283535     after      0 steps
 energy increase:    -168.821416816386     to     -167.595858148218     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8294065        0.2234612729     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8346655        0.1246834222     after      2 steps, step:  0.39326E-02
 mylbfgs> Energy and RMS force=    -168.8383971        0.1292977526     after      3 steps, step:  0.43549E-02
 mylbfgs> Energy and RMS force=    -168.8480726        0.1871767890     after      4 steps, step:  0.15423E-01
 mylbfgs> Energy and RMS force=    -168.8629001        0.2503896210     after      5 steps, step:  0.26629E-01
 mylbfgs> Energy and RMS force=    -168.8948355        0.4731728572     after      6 steps, step:  0.86584E-01
 mylbfgs> Energy and RMS force=    -168.9357194        0.4043030473     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.9774680        0.3360789706     after      8 steps, step:  0.55255E-01
 mylbfgs> Energy and RMS force=    -169.0324358        0.5615893385     after      9 steps, step:  0.62304E-01
 mylbfgs> Energy and RMS force=    -169.0702419        0.4124960574     after     10 steps, step:  0.43556E-01
 mylbfgs> Energy and RMS force=    -169.0971022        0.3614969059     after     11 steps, step:  0.29562E-01
 mylbfgs> Energy and RMS force=    -169.1544789        0.3627819518     after     12 steps, step:  0.73814E-01
 mylbfgs> Energy and RMS force=    -169.1817330        0.3427221280     after     13 steps, step:  0.43927E-01
 mylbfgs> Energy and RMS force=    -169.1989868        0.2135713835     after     14 steps, step:  0.25987E-01
 mylbfgs> Energy and RMS force=    -169.2113359        0.1661854514     after     15 steps, step:  0.12982E-01
 mylbfgs> Energy and RMS force=    -169.2300366        0.1727673857     after     16 steps, step:  0.28019E-01
 mylbfgs> Energy and RMS force=    -169.2503339        0.4108573938     after     17 steps, step:  0.45851E-01
 mylbfgs> Energy and RMS force=    -169.2749534        0.2699095754     after     18 steps, step:  0.27841E-01
 mylbfgs> Energy and RMS force=    -169.3079215        0.2906628899     after     19 steps, step:  0.48025E-01
 mylbfgs> Energy and RMS force=    -169.3446191        0.4054847780     after     20 steps, step:  0.60590E-01
 mylbfgs> Energy and RMS force=    -169.4038928        0.4983793991     after     21 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4915774        0.4908934914     after     22 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.6141663        0.5433103012     after     23 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.7417467        0.5812282268     after     24 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8699161        0.5986007677     after     25 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.8859328         1.110749225     after     26 steps, step:  0.98286E-01
 mylbfgs> Energy and RMS force=    -170.0682280        0.6344866130     after     27 steps, step:  0.55200E-01
 mylbfgs> Energy and RMS force=    -170.1396311        0.4919988374     after     28 steps, step:  0.17251E-01
 mylbfgs> Energy and RMS force=    -170.2854593        0.5470492828     after     29 steps, step:  0.61374E-01
 mylbfgs> Energy and RMS force=    -170.4804136        0.7890487686     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.6580244        0.7723215879     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.8455490        0.7938059799     after     32 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.0524660        0.8760724807     after     33 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.3116752        0.8783469632     after     34 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.5764204        0.7489804245     after     35 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.7780879         1.253485938     after     36 steps, step:  0.90764E-01
 mylbfgs> Energy and RMS force=    -172.0108200        0.7279396249     after     37 steps, step:  0.43765E-01
 mylbfgs> Energy and RMS force=    -172.1802128        0.7002946888     after     38 steps, step:  0.40115E-01
 mylbfgs> Energy and RMS force=    -172.4642608        0.9293171951     after     39 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.6981891         1.075207459     after     40 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.8049448         1.005178549     after     41 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.9930483        0.6396516776     after     42 steps, step:  0.60020E-01
 mylbfgs> Energy and RMS force=    -173.0691378        0.4799222261     after     43 steps, step:  0.29832E-01
 mylbfgs> Energy and RMS force=    -173.1145872        0.3626355055     after     44 steps, step:  0.23068E-01
 mylbfgs> Energy and RMS force=    -173.1787091        0.3419871710     after     45 steps, step:  0.48168E-01
 mylbfgs> Energy and RMS force=    -173.1841457        0.6612663070     after     46 steps, step:  0.40881E-01
 mylbfgs> Energy and RMS force=    -173.2219454        0.2094244354     after     47 steps, step:  0.13318E-01
 mylbfgs> Energy and RMS force=    -173.2320889        0.1388333874     after     48 steps, step:  0.77622E-02
 mylbfgs> Energy and RMS force=    -173.2418898        0.1161329759     after     49 steps, step:  0.13632E-01
 mylbfgs> Energy and RMS force=    -173.2478841        0.1254497290     after     50 steps, step:  0.13710E-01
 mylbfgs> Energy and RMS force=    -173.2481408        0.1587555443     after     51 steps, step:  0.10103E-01
 mylbfgs> Energy and RMS force=    -173.2503487        0.4689175050E-01 after     52 steps, step:  0.45684E-02
 mylbfgs> Energy and RMS force=    -173.2508320        0.3426936505E-01 after     53 steps, step:  0.12790E-02
 mylbfgs> Energy and RMS force=    -173.2517732        0.2950246827E-01 after     54 steps, step:  0.51513E-02
 mylbfgs> Energy and RMS force=    -173.2518940        0.6260515356E-01 after     55 steps, step:  0.38610E-02
 mylbfgs> Energy and RMS force=    -173.2522042        0.1664786815E-01 after     56 steps, step:  0.10406E-02
 mylbfgs> Energy and RMS force=    -173.2522686        0.1037878932E-01 after     57 steps, step:  0.67884E-03
 mylbfgs> Energy and RMS force=    -173.2523203        0.9645369949E-02 after     58 steps, step:  0.10041E-02
 mylbfgs> Energy and RMS force=    -173.2523410        0.1650186641E-01 after     59 steps, step:  0.11311E-02
 mylbfgs> Energy and RMS force=    -173.2523635        0.5461154312E-02 after     60 steps, step:  0.35252E-03
 mylbfgs> Energy and RMS force=    -173.2523671        0.3350606599E-02 after     61 steps, step:  0.16408E-03
 mylbfgs> Energy and RMS force=    -173.2523719        0.2039009953E-02 after     62 steps, step:  0.20488E-03
 mylbfgs> Energy and RMS force=    -173.2523758        0.2534200791E-02 after     63 steps, step:  0.35387E-03
 energy increase:    -173.252375827280     to     -173.252374741323     decreasing step to  0.31209001E-04
 mylbfgs> Energy and RMS force=    -173.2523762        0.1966335598E-02 after     64 steps, step:  0.31209E-04
 mylbfgs> Energy and RMS force=    -173.2523774        0.9167561283E-03 after     65 steps, step:  0.18838E-03
 mylbfgs> Energy and RMS force=    -173.2523777        0.9343620425E-03 after     66 steps, step:  0.77469E-04
 mylbfgs> Energy and RMS force=    -173.2523779        0.1290494970E-02 after     67 steps, step:  0.11627E-03
 mylbfgs> Energy and RMS force=    -173.2523781        0.4798606907E-03 after     68 steps, step:  0.28171E-04
 mylbfgs> Energy and RMS force=    -173.2523782        0.4411403969E-03 after     69 steps, step:  0.27789E-04
 mylbfgs> Energy and RMS force=    -173.2523783        0.4009097808E-03 after     70 steps, step:  0.45161E-04
 energy increase:    -173.252378292783     to     -173.252378266813     decreasing step to  0.66271248E-05
 mylbfgs> Energy and RMS force=    -173.2523783        0.3622554530E-03 after     71 steps, step:  0.66271E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.2023971288E-03 after     72 steps, step:  0.53148E-04
 mylbfgs> Energy and RMS force=    -173.2523784        0.2945996211E-03 after     73 steps, step:  0.31162E-04
 mylbfgs> Energy and RMS force=    -173.2523784        0.2005159905E-03 after     74 steps, step:  0.21366E-04
 mylbfgs> Energy and RMS force=    -173.2523784        0.8284219771E-04 after     75 steps, step:  0.54674E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.6477548885E-04 after     76 steps, step:  0.36603E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.5859557461E-04 after     77 steps, step:  0.54533E-05
 energy increase:    -173.252378413333     to     -173.252378412835     decreasing step to  0.76847501E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.5184891005E-04 after     78 steps, step:  0.76848E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.3032032633E-04 after     79 steps, step:  0.60654E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.2935566740E-04 after     80 steps, step:  0.36086E-05
 energy increase:    -173.252378415162     to     -173.252378415007     decreasing step to  0.45831999E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.2150602121E-04 after     81 steps, step:  0.45832E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.1373747550E-04 after     82 steps, step:  0.26116E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.1145773308E-04 after     83 steps, step:  0.12242E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.1503994668E-04 after     84 steps, step:  0.12853E-05
 mylbfgs> Energy and RMS force=    -173.2523784        0.5334771489E-05 after     85 steps, step:  0.35570E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.4962058161E-05 after     86 steps, step:  0.19908E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.5597510717E-05 after     87 steps, step:  0.62046E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.1085356725E-04 after     88 steps, step:  0.78767E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.2619771711E-05 after     89 steps, step:  0.21015E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.1761501469E-05 after     90 steps, step:  0.12224E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.1668335995E-05 after     91 steps, step:  0.25228E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.4782582112E-05 after     92 steps, step:  0.22962E-06
 mylbfgs> Energy and RMS force=    -173.2523784        0.8831818757E-06 after     93 steps, step:  0.83668E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0017971240
 mylbfgs> Final energy is   -173.25237841564928    
 Plus  side of path:                      94 steps. Energy=    -173.2523784       time=       0.00
path> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
path> energy at ts, C and D and diff=    -168.707235341072        -168.734334570707        -168.775020743745       -0.677854026731950E-01
path> energy at ts, C and D and diff=    -168.707235341072        -168.775020743788        -168.806189317130       -0.989539760579135E-01
path> energy at ts, C and D and diff=    -168.707235341072        -168.806189317159        -168.826549857619       -0.119314516547490    
path> energy at ts, C and D and diff=    -168.707235341072        -168.826549857638        -168.839190514493       -0.131955173420721    
path> energy at ts, C and D and diff=    -168.707235341072        -168.839190514504        -168.846926567814       -0.139691226742627    
path> energy at ts, C and D and diff=    -168.707235341072        -168.846926567821        -168.851653405034       -0.144418063962007    
path> energy at ts, C and D and diff=    -168.707235341072        -168.851653405038        -168.854547761787       -0.147312420714741    
path> energy at ts, C and D and diff=    -168.707235341072        -168.854547761789        -168.856324743047       -0.149089401974919    
path> energy at ts, C and D and diff=    -168.707235341072        -168.856324743048        -168.857418093536       -0.150182752463962    
path> energy at ts, C and D and diff=    -168.707235341072        -168.857418093537        -168.858091868279       -0.150856527207026    
path> energy at ts, C and D and diff=    -168.707235341072        -168.858091868279        -168.858507517208       -0.151272176135961    
path> energy at ts, C and D and diff=    -168.707235341072        -168.858507517208        -168.858764104570       -0.151528763497907    
 path> golden section - pushoff, energy, delta, step:     -168.858764104570       -0.151528763497907       -0.199689437999062    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.8588433        0.2311593819     after      0 steps
 energy increase:    -168.858843347985     to     -167.747574176229     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.8704395        0.2206023003     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.8790861        0.1736104047     after      2 steps, step:  0.59149E-02
 mylbfgs> Energy and RMS force=    -168.9021273        0.2643302628     after      3 steps, step:  0.23395E-01
 mylbfgs> Energy and RMS force=    -168.9365521        0.3993107976     after      4 steps, step:  0.40017E-01
 mylbfgs> Energy and RMS force=    -169.0018373        0.5640604575     after      5 steps, step:  0.10000    
 energy increase:    -169.001837330423     to     -169.000750331389     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.0121252        0.5418852554     after      6 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.0798550        0.2713434003     after      7 steps, step:  0.69029E-01
 mylbfgs> Energy and RMS force=    -169.1055670        0.3044916311     after      8 steps, step:  0.19775E-01
 mylbfgs> Energy and RMS force=    -169.1208837        0.2219530741     after      9 steps, step:  0.18247E-01
 mylbfgs> Energy and RMS force=    -169.1287055        0.1617850745     after     10 steps, step:  0.77345E-02
 mylbfgs> Energy and RMS force=    -169.1470319        0.1768115396     after     11 steps, step:  0.31055E-01
 mylbfgs> Energy and RMS force=    -169.1616553        0.2233486845     after     12 steps, step:  0.32259E-01
 mylbfgs> Energy and RMS force=    -169.1789955        0.2750001821     after     13 steps, step:  0.57167E-01
 mylbfgs> Energy and RMS force=    -169.1998563        0.2282853833     after     14 steps, step:  0.30980E-01
 mylbfgs> Energy and RMS force=    -169.2517063        0.4119939793     after     15 steps, step:  0.93363E-01
 mylbfgs> Energy and RMS force=    -169.3065116        0.6135413767     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.3838163        0.7718442692     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.4864907        0.8454587880     after     18 steps, step:  0.83229E-01
 mylbfgs> Energy and RMS force=    -169.5964743        0.5141195709     after     19 steps, step:  0.47931E-01
 mylbfgs> Energy and RMS force=    -169.6926006        0.4778610311     after     20 steps, step:  0.53315E-01
 mylbfgs> Energy and RMS force=    -169.7333216        0.8719264125     after     21 steps, step:  0.90276E-01
 mylbfgs> Energy and RMS force=    -169.8251964        0.4347654656     after     22 steps, step:  0.36000E-01
 mylbfgs> Energy and RMS force=    -169.8570315        0.2444817722     after     23 steps, step:  0.19538E-01
 mylbfgs> Energy and RMS force=    -169.9113729        0.2377322145     after     24 steps, step:  0.33095E-01
 mylbfgs> Energy and RMS force=    -169.9907348        0.5921117944     after     25 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.0396254        0.4257679691     after     26 steps, step:  0.98821E-01
 mylbfgs> Energy and RMS force=    -170.0673087        0.2259534796     after     27 steps, step:  0.17001E-01
 mylbfgs> Energy and RMS force=    -170.0911087        0.1716496398     after     28 steps, step:  0.19417E-01
 mylbfgs> Energy and RMS force=    -170.1049615        0.2271515172     after     29 steps, step:  0.32013E-01
 mylbfgs> Energy and RMS force=    -170.1126523        0.2309864795     after     30 steps, step:  0.24553E-01
 mylbfgs> Energy and RMS force=    -170.1195321        0.1066728149     after     31 steps, step:  0.53160E-02
 mylbfgs> Energy and RMS force=    -170.1239704        0.9052769532E-01 after     32 steps, step:  0.76046E-02
 mylbfgs> Energy and RMS force=    -170.1293857        0.1251126384     after     33 steps, step:  0.13109E-01
 mylbfgs> Energy and RMS force=    -170.1357418        0.2026582170     after     34 steps, step:  0.27986E-01
 mylbfgs> Energy and RMS force=    -170.1415030        0.9480297280E-01 after     35 steps, step:  0.99557E-02
 mylbfgs> Energy and RMS force=    -170.1453109        0.8957778457E-01 after     36 steps, step:  0.95256E-02
 mylbfgs> Energy and RMS force=    -170.1493398        0.9578617978E-01 after     37 steps, step:  0.12776E-01
 mylbfgs> Energy and RMS force=    -170.1493595        0.2950504837     after     38 steps, step:  0.33878E-01
 mylbfgs> Energy and RMS force=    -170.1566518        0.8078723552E-01 after     39 steps, step:  0.45757E-02
 mylbfgs> Energy and RMS force=    -170.1583764        0.6162718370E-01 after     40 steps, step:  0.34267E-02
 mylbfgs> Energy and RMS force=    -170.1613407        0.8304844150E-01 after     41 steps, step:  0.13100E-01
 mylbfgs> Energy and RMS force=    -170.1636709        0.1968835678     after     42 steps, step:  0.22612E-01
 mylbfgs> Energy and RMS force=    -170.1674910        0.1023851071     after     43 steps, step:  0.11334E-01
 mylbfgs> Energy and RMS force=    -170.1714205        0.8992703211E-01 after     44 steps, step:  0.19481E-01
 mylbfgs> Energy and RMS force=    -170.1752881        0.1214865236     after     45 steps, step:  0.22961E-01
 mylbfgs> Energy and RMS force=    -170.1846896        0.2003447111     after     46 steps, step:  0.59891E-01
 mylbfgs> Energy and RMS force=    -170.1905846        0.2897995097     after     47 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.2037445        0.1398126243     after     48 steps, step:  0.16345E-01
 mylbfgs> Energy and RMS force=    -170.2123912        0.1206991322     after     49 steps, step:  0.13516E-01
 mylbfgs> Energy and RMS force=    -170.2214727        0.2079885592     after     50 steps, step:  0.45596E-01
 mylbfgs> Energy and RMS force=    -170.2289820        0.2167787106     after     51 steps, step:  0.29209E-01
 mylbfgs> Energy and RMS force=    -170.2356459        0.1295736182     after     52 steps, step:  0.66478E-02
 mylbfgs> Energy and RMS force=    -170.2448904        0.1420443742     after     53 steps, step:  0.22100E-01
 mylbfgs> Energy and RMS force=    -170.2538120        0.1830302524     after     54 steps, step:  0.29613E-01
 mylbfgs> Energy and RMS force=    -170.2689591        0.2654179791     after     55 steps, step:  0.93712E-01
 mylbfgs> Energy and RMS force=    -170.2852564        0.2259090566     after     56 steps, step:  0.27432E-01
 mylbfgs> Energy and RMS force=    -170.3022650        0.2216360632     after     57 steps, step:  0.17883E-01
 mylbfgs> Energy and RMS force=    -170.3210453        0.3261899708     after     58 steps, step:  0.82100E-01
 mylbfgs> Energy and RMS force=    -170.3291368        0.3942667773     after     59 steps, step:  0.28408E-01
 mylbfgs> Energy and RMS force=    -170.3421616        0.1416764899     after     60 steps, step:  0.17796E-01
 mylbfgs> Energy and RMS force=    -170.3473244        0.8766540637E-01 after     61 steps, step:  0.92776E-02
 mylbfgs> Energy and RMS force=    -170.3522029        0.9592233734E-01 after     62 steps, step:  0.13697E-01
 mylbfgs> Energy and RMS force=    -170.3530029        0.2324492439     after     63 steps, step:  0.13834E-01
 mylbfgs> Energy and RMS force=    -170.3567769        0.6170216823E-01 after     64 steps, step:  0.27999E-02
 mylbfgs> Energy and RMS force=    -170.3576699        0.4004748777E-01 after     65 steps, step:  0.24193E-02
 mylbfgs> Energy and RMS force=    -170.3584204        0.4371101800E-01 after     66 steps, step:  0.37132E-02
 mylbfgs> Energy and RMS force=    -170.3591547        0.7696750429E-01 after     67 steps, step:  0.55277E-02
 mylbfgs> Energy and RMS force=    -170.3600552        0.4070159570E-01 after     68 steps, step:  0.48633E-02
 mylbfgs> Energy and RMS force=    -170.3606906        0.3521695966E-01 after     69 steps, step:  0.37744E-02
 mylbfgs> Energy and RMS force=    -170.3613984        0.4223243825E-01 after     70 steps, step:  0.64008E-02
 energy increase:    -170.361398371683     to     -170.361202386033     decreasing step to  0.78139906E-03
 mylbfgs> Energy and RMS force=    -170.3615309        0.3379666211E-01 after     71 steps, step:  0.78140E-03
 mylbfgs> Energy and RMS force=    -170.3619751        0.2293792813E-01 after     72 steps, step:  0.44392E-02
 mylbfgs> Energy and RMS force=    -170.3621843        0.2283572548E-01 after     73 steps, step:  0.22593E-02
 energy increase:    -170.362184321785     to     -170.361822230773     decreasing step to  0.57469025E-03
 mylbfgs> Energy and RMS force=    -170.3622492        0.1795581935E-01 after     74 steps, step:  0.57469E-03
 mylbfgs> Energy and RMS force=    -170.3624583        0.1629886720E-01 after     75 steps, step:  0.30994E-02
 mylbfgs> Energy and RMS force=    -170.3625849        0.2310362421E-01 after     76 steps, step:  0.23090E-02
 mylbfgs> Energy and RMS force=    -170.3627226        0.1621748699E-01 after     77 steps, step:  0.28295E-02
 mylbfgs> Energy and RMS force=    -170.3627876        0.1169250661E-01 after     78 steps, step:  0.78290E-03
 mylbfgs> Energy and RMS force=    -170.3628729        0.1280585766E-01 after     79 steps, step:  0.17975E-02
 mylbfgs> Energy and RMS force=    -170.3629151        0.2074251597E-01 after     80 steps, step:  0.21132E-02
 mylbfgs> Energy and RMS force=    -170.3629589        0.1017190012E-01 after     81 steps, step:  0.49053E-03
 mylbfgs> Energy and RMS force=    -170.3629973        0.7701449175E-02 after     82 steps, step:  0.12134E-02
 mylbfgs> Energy and RMS force=    -170.3630186        0.8164260639E-02 after     83 steps, step:  0.89075E-03
 mylbfgs> Energy and RMS force=    -170.3630189        0.2560025198E-01 after     84 steps, step:  0.30212E-02
 mylbfgs> Energy and RMS force=    -170.3630684        0.5539999142E-02 after     85 steps, step:  0.50310E-03
 mylbfgs> Energy and RMS force=    -170.3630762        0.4651039745E-02 after     86 steps, step:  0.20387E-03
 mylbfgs> Energy and RMS force=    -170.3630910        0.4881900168E-02 after     87 steps, step:  0.69388E-03
 energy increase:    -170.363090965490     to     -170.363090494219     decreasing step to  0.11601782E-03
 mylbfgs> Energy and RMS force=    -170.3630935        0.4472808779E-02 after     88 steps, step:  0.11602E-03
 mylbfgs> Energy and RMS force=    -170.3631071        0.4126658537E-02 after     89 steps, step:  0.11210E-02
 mylbfgs> Energy and RMS force=    -170.3631150        0.6701783021E-02 after     90 steps, step:  0.84330E-03
 mylbfgs> Energy and RMS force=    -170.3631207        0.5319158744E-02 after     91 steps, step:  0.73212E-03
 mylbfgs> Energy and RMS force=    -170.3631236        0.2426469641E-02 after     92 steps, step:  0.21250E-03
 mylbfgs> Energy and RMS force=    -170.3631254        0.2022074674E-02 after     93 steps, step:  0.14108E-03
 mylbfgs> Energy and RMS force=    -170.3631272        0.2195144574E-02 after     94 steps, step:  0.19069E-03
 mylbfgs> Energy and RMS force=    -170.3631274        0.7170939005E-02 after     95 steps, step:  0.52462E-03
 mylbfgs> Energy and RMS force=    -170.3631309        0.2108047632E-02 after     96 steps, step:  0.80699E-04
 mylbfgs> Energy and RMS force=    -170.3631319        0.1394100240E-02 after     97 steps, step:  0.12220E-03
 mylbfgs> Energy and RMS force=    -170.3631331        0.1750444591E-02 after     98 steps, step:  0.26692E-03
 mylbfgs> Energy and RMS force=    -170.3631348        0.2661403473E-02 after     99 steps, step:  0.35226E-03
 mylbfgs> Energy and RMS force=    -170.3631369        0.2221007856E-02 after    100 steps, step:  0.62564E-03
 mylbfgs> Energy and RMS force=    -170.3631386        0.1703760270E-02 after    101 steps, step:  0.25338E-03
 mylbfgs> Energy and RMS force=    -170.3631408        0.1766987532E-02 after    102 steps, step:  0.46442E-03
 mylbfgs> Energy and RMS force=    -170.3631412        0.5840726957E-02 after    103 steps, step:  0.58188E-03
 mylbfgs> Energy and RMS force=    -170.3631434        0.2124008699E-02 after    104 steps, step:  0.69088E-04
 mylbfgs> Energy and RMS force=    -170.3631444        0.1164718388E-02 after    105 steps, step:  0.14031E-03
 mylbfgs> Energy and RMS force=    -170.3631452        0.1579718995E-02 after    106 steps, step:  0.24386E-03
 mylbfgs> Energy and RMS force=    -170.3631465        0.1812203332E-02 after    107 steps, step:  0.34342E-03
 mylbfgs> Energy and RMS force=    -170.3631475        0.4005727191E-02 after    108 steps, step:  0.64179E-03
 mylbfgs> Energy and RMS force=    -170.3631487        0.1417002970E-02 after    109 steps, step:  0.30070E-03
 mylbfgs> Energy and RMS force=    -170.3631490        0.8084443752E-03 after    110 steps, step:  0.12431E-03
 mylbfgs> Energy and RMS force=    -170.3631494        0.5970530461E-03 after    111 steps, step:  0.84372E-04
 mylbfgs> Energy and RMS force=    -170.3631496        0.1350034129E-02 after    112 steps, step:  0.19254E-03
 mylbfgs> Energy and RMS force=    -170.3631498        0.7262165474E-03 after    113 steps, step:  0.91308E-04
 mylbfgs> Energy and RMS force=    -170.3631500        0.5328406667E-03 after    114 steps, step:  0.15585E-03
 mylbfgs> Energy and RMS force=    -170.3631501        0.6103194617E-03 after    115 steps, step:  0.95303E-04
 mylbfgs> Energy and RMS force=    -170.3631502        0.7329142023E-03 after    116 steps, step:  0.18719E-03
 mylbfgs> Energy and RMS force=    -170.3631503        0.3211717312E-03 after    117 steps, step:  0.41654E-04
 mylbfgs> Energy and RMS force=    -170.3631504        0.3434804282E-03 after    118 steps, step:  0.36282E-04
 mylbfgs> Energy and RMS force=    -170.3631504        0.6518127452E-03 after    119 steps, step:  0.59513E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.2595865677E-03 after    120 steps, step:  0.33759E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.2211105278E-03 after    121 steps, step:  0.12142E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.3839974511E-03 after    122 steps, step:  0.41058E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.2637600864E-03 after    123 steps, step:  0.22006E-04
 mylbfgs> Energy and RMS force=    -170.3631505        0.1810968056E-03 after    124 steps, step:  0.67277E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1769963960E-03 after    125 steps, step:  0.34247E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.3277811662E-03 after    126 steps, step:  0.29503E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1521405821E-03 after    127 steps, step:  0.38043E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1107682157E-03 after    128 steps, step:  0.14242E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1274085071E-03 after    129 steps, step:  0.18314E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1508528172E-03 after    130 steps, step:  0.27246E-04
 energy increase:    -170.363150593522     to     -170.363150580011     decreasing step to  0.59317871E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1264692308E-03 after    131 steps, step:  0.59318E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.7405129457E-04 after    132 steps, step:  0.32496E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.1876313053E-03 after    133 steps, step:  0.14485E-04
 mylbfgs> Energy and RMS force=    -170.3631506        0.4213546782E-04 after    134 steps, step:  0.48791E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2781062526E-04 after    135 steps, step:  0.26806E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2388410433E-04 after    136 steps, step:  0.23437E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.6560602038E-04 after    137 steps, step:  0.35180E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1918594263E-04 after    138 steps, step:  0.82948E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1359189353E-04 after    139 steps, step:  0.91818E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1419814624E-04 after    140 steps, step:  0.16666E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.2433084666E-04 after    141 steps, step:  0.19787E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.1117415165E-04 after    142 steps, step:  0.11795E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.8031212602E-05 after    143 steps, step:  0.32055E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.6495253221E-05 after    144 steps, step:  0.85582E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1529634082E-04 after    145 steps, step:  0.14440E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.8064472862E-05 after    146 steps, step:  0.85396E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5878058877E-05 after    147 steps, step:  0.88539E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.6480406638E-05 after    148 steps, step:  0.75100E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.9167494293E-05 after    149 steps, step:  0.11971E-05
 mylbfgs> Energy and RMS force=    -170.3631506        0.5028624575E-05 after    150 steps, step:  0.52939E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.4975304180E-05 after    151 steps, step:  0.45888E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.6240450605E-05 after    152 steps, step:  0.77142E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1043656567E-04 after    153 steps, step:  0.97540E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3176078485E-05 after    154 steps, step:  0.22269E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2410695257E-05 after    155 steps, step:  0.10083E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2770405564E-05 after    156 steps, step:  0.23883E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5237659847E-05 after    157 steps, step:  0.47113E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2788619177E-05 after    158 steps, step:  0.36042E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2420268456E-05 after    159 steps, step:  0.26094E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2901692980E-05 after    160 steps, step:  0.53031E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.5930160171E-05 after    161 steps, step:  0.70314E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2205146512E-05 after    162 steps, step:  0.80888E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.1588092000E-05 after    163 steps, step:  0.99262E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.2096180319E-05 after    164 steps, step:  0.25057E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3314082664E-05 after    165 steps, step:  0.45712E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2307720180E-05 after    166 steps, step:  0.48904E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1469101217E-05 after    167 steps, step:  0.14331E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1430148947E-05 after    168 steps, step:  0.22610E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.2698857475E-05 after    169 steps, step:  0.34464E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1046263129E-05 after    170 steps, step:  0.13140E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1009268995E-05 after    171 steps, step:  0.86708E-07
 mylbfgs> Energy and RMS force=    -170.3631506        0.1320838826E-05 after    172 steps, step:  0.16921E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3176970678E-05 after    173 steps, step:  0.45500E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1340075231E-05 after    174 steps, step:  0.12095E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1093539055E-05 after    175 steps, step:  0.13088E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.1158885445E-05 after    176 steps, step:  0.18515E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.3144281200E-05 after    177 steps, step:  0.38471E-06
 mylbfgs> Energy and RMS force=    -170.3631506        0.8853188178E-06 after    178 steps, step:  0.86951E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0020087195
 mylbfgs> Final energy is   -170.36315061060125    
 Minus side of path:                     179 steps. Energy=    -170.3631506       time=       0.01
 path> number of entries in EofS file=   274
 Frames will be dumped to points.path.xyz with probability     0.2151/    0.1124 steps on the plus/minus sides
 Transition state will be frame number     19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  4.5451         -168.7072353  1.6559         -170.3631506   5.608   2.033   2.243  16.941
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -173.252378415649275 RMS=        0.000000883181876
 minpermdist> initial energy for structure B=                  -173.252378415650099 RMS=        0.000000007462734
 align_decide> using original MINPERMDIST routine
 minpermdist> initial energy for structure A=                  -170.363150610601252 RMS=        0.000000885318818
 minpermdist> initial energy for structure B=                  -170.363150610600826 RMS=        0.000000751408566
        Known (#2)                                              Known (#26)
 Unconnected minimum 26 found its way to F set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                               193.51
 OPTIM> # of energy calls=                       1104 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           5267455 time=          35.97 %= 18.6
 OPTIM> # of energy+gradient+Hessian calls=       198 time=           0.00 %=  0.0
no message
