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

getparams> OPTIM is running on host name
futsie
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Maximum number of secondary sets in perm.allow file=  5
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38  
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

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

 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Pathways will be calculated saving    100 frames on each side
 fetchz> Best pathway will be printed to path.info
 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps=   60000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=     1500
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> pushoff from ts determined by golden section search in the range zero to +/-     0.2000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -169.0198783     RMS force=    0.2021888534E-06
 OPTIM> Final energy  =    -169.0222995     RMS force=    0.6845187052E-06
 minpermdist> final   energy for structure A=                  -169.022299529704810 RMS=        0.000000684518708
 minpermdist> final   energy for structure B=                  -169.019878283402136 RMS=        0.000000202188853
 KeyConnect> Maximum cycles = 1, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 10 images and 100 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=     1.2240    
 decide> The unconnected minima in the chain and their distances are:
     2        0.20     1 
 
 minpermdist> final   energy for structure A=                  -169.022299529704839 RMS=        0.000000684518704
 minpermdist> final   energy for structure B=                  -169.019878283402136 RMS=        0.000000202188853
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 100-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.3000000000     for first run
 newneb> Number of atoms or variables =           38
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Using 10 images
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Number of iterations: min, max = 0, 100
 KeyMin> RMS convergence criterion is set to 0.3
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent

 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images      k(1)
 writeprofile> NEB profile was saved to file "neb.EofS.0"
 nebbfgs> steps:      1    -169.0198980        0.2333228039E-01    0.00% 0.202             0.93648E-04        1.0000    
 nebbfgs> steps:      2    -169.0202066        0.1663763293E-01    0.03% 0.202             0.74037E-03        1.0000    
 nebbfgs> Final DNEB force constant      1.000000000    
 newneb> mean image separation is       0.0184
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
 Time to go through NEB:    5.2840000000000005E-003
 Convergence criterion was satisfied.
 time= 0.01 sec (0. sec/iteration)
 Following    1 images are candidates for TS:    4  
 Index of first candidate is            5
bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU
 bfgsts> resetting maximum step sizes to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.60454       -0.60450       -0.60459      -169.019290177      -169.019285874      -169.019287723     0.276    
predicted gradient component=   -0.2151385587E-02
xmylbfgs> Eigenvalue and RMS=   -0.6044955318        0.2758995112     after      0 steps
 secdiag> D,D2,D3,E+,E-,E,RMS=     1.7442         1.7443         1.7442      -169.019307444      -169.019266259      -169.019287723      5.59    
predicted gradient component=   -0.2059236820E-01
 eigenvalue increased from       -0.6044955318 to   1.744272043     decreasing step to      0.01000000
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.60733       -0.60729       -0.60738      -169.019292033      -169.019284021      -169.019287723     0.381    
predicted gradient component=   -0.4005539637E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6072851409       0.3808538760       0.4593573791     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.61582       -0.61578       -0.61587      -169.019291481      -169.019284582      -169.019287723     0.127    
predicted gradient component=   -0.3449481468E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6157773308       0.1272455587        1.379100770     after      2 steps, step: 0.0038492535
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.61784       -0.61779       -0.61788      -169.019291555      -169.019284509      -169.019287723     0.956E-01
predicted gradient component=   -0.3522975717E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6177901146       0.9562578401E-01   0.3258038224     after      3 steps, step: 0.0018490773
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62308       -0.62303       -0.62312      -169.019292282      -169.019283788      -169.019287723     0.120    
predicted gradient component=   -0.4247140311E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6230302253       0.1201724419       0.8410684573     after      4 steps, step: 0.0082837836
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62575       -0.62571       -0.62580      -169.019293088      -169.019282985      -169.019287723     0.126    
predicted gradient component=   -0.5051364141E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6257069753       0.1262508124       0.4277960873     after      5 steps, step: 0.0082448341
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62640       -0.62635       -0.62644      -169.019293467      -169.019282606      -169.019287723     0.107    
predicted gradient component=   -0.5430618586E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6263505891       0.1069435977       0.1027561553     after      6 steps, step: 0.0045151767
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62701       -0.62697       -0.62706      -169.019293377      -169.019282697      -169.019287723     0.321E-01
predicted gradient component=   -0.5340081330E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6269676746       0.3208970345E-01   0.9842381898E-01 after      7 steps, step: 0.0016336125
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62714       -0.62709       -0.62718      -169.019293381      -169.019282693      -169.019287723     0.240E-01
predicted gradient component=   -0.5343930837E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6270921523       0.2399415275E-01   0.1984998824E-01 after      8 steps, step: 0.0005117361
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62735       -0.62730       -0.62740      -169.019293420      -169.019282654      -169.019287723     0.288E-01
predicted gradient component=   -0.5383371047E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6273025897       0.2881387953E-01   0.3354638434E-01 after      9 steps, step: 0.0013492560
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62755       -0.62750       -0.62759      -169.019293408      -169.019282666      -169.019287723     0.371E-01
predicted gradient component=   -0.5371117098E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6275009276       0.3709641089E-01   0.3160758636E-01 after     10 steps, step: 0.0020097296
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62769       -0.62764       -0.62774      -169.019293386      -169.019282688      -169.019287723     0.242E-01
predicted gradient component=   -0.5348740345E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6276427301       0.2423825493E-01   0.2259287736E-01 after     11 steps, step: 0.0019835199
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62776       -0.62772       -0.62781      -169.019293364      -169.019282711      -169.019287723     0.144E-01
predicted gradient component=   -0.5326676330E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6277175564       0.1442697932E-01   0.1192037814E-01 after     12 steps, step: 0.0005431568
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62783       -0.62778       -0.62788      -169.019293350      -169.019282725      -169.019287723     0.135E-01
predicted gradient component=   -0.5312505863E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6277841348       0.1350189065E-01   0.1060528996E-01 after     13 steps, step: 0.0009902566
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62786       -0.62782       -0.62791      -169.019293370      -169.019282705      -169.019287723     0.213E-01
predicted gradient component=   -0.5332489721E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278182250       0.2131947199E-01   0.5429953821E-02 after     14 steps, step: 0.0010635715
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62789       -0.62785       -0.62794      -169.019293395      -169.019282680      -169.019287723     0.811E-02
predicted gradient component=   -0.5357218797E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278459434       0.8112874155E-02   0.4414839457E-02 after     15 steps, step: 0.0003998970
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62790       -0.62785       -0.62795      -169.019293404      -169.019282671      -169.019287723     0.515E-02
predicted gradient component=   -0.5366401950E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278537184       0.5150760792E-02   0.1238348929E-02 after     16 steps, step: 0.0001775160
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62786       -0.62795      -169.019293409      -169.019282666      -169.019287723     0.446E-02
predicted gradient component=   -0.5371201695E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278587157       0.4460814688E-02   0.7959294837E-03 after     17 steps, step: 0.0001943199
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62786       -0.62796      -169.019293407      -169.019282668      -169.019287723     0.820E-02
predicted gradient component=   -0.5369263391E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278619182       0.8195092952E-02   0.5100574144E-03 after     18 steps, step: 0.0003303643
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293407      -169.019282668      -169.019287723     0.260E-02
predicted gradient component=   -0.5369462286E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278651950       0.2603992826E-02   0.5219053710E-03 after     19 steps, step: 0.0000936084
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293406      -169.019282669      -169.019287723     0.199E-02
predicted gradient component=   -0.5368697430E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278659948       0.1992174378E-02   0.1273853447E-03 after     20 steps, step: 0.0000453743
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293406      -169.019282669      -169.019287723     0.184E-02
predicted gradient component=   -0.5368251820E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278670006       0.1839944856E-02   0.1601792184E-03 after     21 steps, step: 0.0000960283
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293408      -169.019282667      -169.019287723     0.331E-02
predicted gradient component=   -0.5370674842E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278674639       0.3309999295E-02   0.7379625391E-04 after     22 steps, step: 0.0001326016
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293407      -169.019282667      -169.019287723     0.108E-02
predicted gradient component=   -0.5370002526E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278679807       0.1075060907E-02   0.8231313819E-04 after     23 steps, step: 0.0000456376
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293407      -169.019282667      -169.019287723     0.764E-03
predicted gradient component=   -0.5369844317E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278680871       0.7639612146E-03   0.1695056814E-04 after     24 steps, step: 0.0000140460
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62791       -0.62787       -0.62796      -169.019293407      -169.019282668      -169.019287723     0.714E-03
predicted gradient component=   -0.5369538343E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278682700       0.7142891779E-03   0.2912076470E-04 after     25 steps, step: 0.0000399811
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62792       -0.62787       -0.62796      -169.019293406      -169.019282669      -169.019287723     0.104E-02
predicted gradient component=   -0.5368804324E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278684243       0.1037806783E-02   0.2457206531E-04 after     26 steps, step: 0.0000599039
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62792       -0.62787       -0.62796      -169.019293406      -169.019282669      -169.019287723     0.866E-03
predicted gradient component=   -0.5368305068E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278685029       0.8662477386E-03   0.1252819250E-04 after     27 steps, step: 0.0000574328
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.62792       -0.62787       -0.62796      -169.019293406      -169.019282669      -169.019287723     0.429E-03
predicted gradient component=   -0.5368461402E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.6278685565       0.4286140615E-03   0.8532910708E-05 after     28 steps, step: 0.0000099231
 xmylbfgs> Smallest eigenvalue converged in   28 steps. Eigenvalue=     -0.6278686 RMS force=      0.0004286 % change=    0.85329E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0011769389
beig> Overlap with previous vector=      0.9995912
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.536787E-02   -0.627869E+00 -0.854873E-02  0.110000E+00    0.348844E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0192643        0.2020771834E-01 after      0 steps
 mylbfgs> true and projected RMS:     0.2020772598E-01    0.2020771834E-01
 energy increase:    -169.019264286920     to     -169.017065291949     decreasing step to  0.46552114E-03
 mylbfgs> Energy and RMS force=    -169.0193327        0.1281287064E-01 after      1 steps, step:  0.46552E-03
 mylbfgs> true and projected RMS:     0.1281288531E-01    0.1281287064E-01
 mylbfgs> Energy and RMS force=    -169.0193918        0.1129077210E-01 after      2 steps, step:  0.65985E-03
 mylbfgs> true and projected RMS:     0.1129079879E-01    0.1129077210E-01
 mylbfgs> Energy and RMS force=    -169.0194669        0.1271450138E-01 after      3 steps, step:  0.11819E-02
 mylbfgs> true and projected RMS:     0.1271462700E-01    0.1271450138E-01
 mylbfgs> Energy and RMS force=    -169.0195047        0.2156641470E-01 after      4 steps, step:  0.21530E-02
 mylbfgs> true and projected RMS:     0.2156674693E-01    0.2156641470E-01
 mylbfgs> Energy and RMS force=    -169.0195508        0.7378359998E-02 after      5 steps, step:  0.45689E-03
 mylbfgs> true and projected RMS:     0.7379581726E-02    0.7378359998E-02
 mylbfgs> Energy and RMS force=    -169.0195587        0.3473901749E-02 after      6 steps, step:  0.21501E-03
 mylbfgs> true and projected RMS:     0.3476490463E-02    0.3473901749E-02
 mylbfgs> Energy and RMS force=    -169.0195634        0.2997745215E-02 after      7 steps, step:  0.18730E-03
 mylbfgs> true and projected RMS:     0.3000914412E-02    0.2997745215E-02
 mylbfgs> Energy and RMS force=    -169.0195703        0.3427791896E-02 after      8 steps, step:  0.40832E-03
 mylbfgs> true and projected RMS:     0.3430764436E-02    0.3427791896E-02
 mylbfgs> Energy and RMS force=    -169.0195745        0.6258505914E-02 after      9 steps, step:  0.61735E-03
 mylbfgs> true and projected RMS:     0.6260165188E-02    0.6258505914E-02
 mylbfgs> Energy and RMS force=    -169.0195797        0.2362863362E-02 after     10 steps, step:  0.31658E-03
 mylbfgs> true and projected RMS:     0.2367279827E-02    0.2362863362E-02
 mylbfgs> Energy and RMS force=    -169.0195816        0.1925484623E-02 after     11 steps, step:  0.11627E-03
 mylbfgs> true and projected RMS:     0.1930824889E-02    0.1925484623E-02
 mylbfgs> Energy and RMS force=    -169.0195847        0.2692814785E-02 after     12 steps, step:  0.32844E-03
 mylbfgs> true and projected RMS:     0.2696628244E-02    0.2692814785E-02
 mylbfgs> Energy and RMS force=    -169.0195872        0.4537734420E-02 after     13 steps, step:  0.54228E-03
 mylbfgs> true and projected RMS:     0.4540136468E-02    0.4537734420E-02
 mylbfgs> Energy and RMS force=    -169.0195900        0.2224999515E-02 after     14 steps, step:  0.27811E-03
 mylbfgs> true and projected RMS:     0.2230133430E-02    0.2224999515E-02
 mylbfgs> Energy and RMS force=    -169.0195915        0.1246405996E-02 after     15 steps, step:  0.23139E-03
 mylbfgs> true and projected RMS:     0.1256092572E-02    0.1246405996E-02
 mylbfgs> Energy and RMS force=    -169.0195922        0.1256747152E-02 after     16 steps, step:  0.13759E-03
 mylbfgs> true and projected RMS:     0.1266632809E-02    0.1256747152E-02
 mylbfgs> Energy and RMS force=    -169.0195936        0.1534895982E-02 after     17 steps, step:  0.29109E-03
 mylbfgs> true and projected RMS:     0.1543257992E-02    0.1534895982E-02
 mylbfgs> Energy and RMS force=    -169.0195942        0.2873737657E-02 after     18 steps, step:  0.46198E-03
 mylbfgs> true and projected RMS:     0.2878359999E-02    0.2873737657E-02
 mylbfgs> Energy and RMS force=    -169.0195954        0.1124051206E-02 after     19 steps, step:  0.81745E-04
 mylbfgs> true and projected RMS:     0.1135605877E-02    0.1124051206E-02
 mylbfgs> Energy and RMS force=    -169.0195960        0.9589185577E-03 after     20 steps, step:  0.94557E-04
 mylbfgs> true and projected RMS:     0.9721753817E-03    0.9589185577E-03
 bfgsts> RMS grad=    0.9721753817E-03 subspace grad=    0.9589185577E-03 unscaled EF step length=    0.8548730127E-02

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.40536       -0.40531       -0.40541      -169.019597924      -169.019594505      -169.019596012     0.157    
predicted gradient component=   -0.1709834251E-02
xmylbfgs> Eigenvalue and RMS=   -0.4053135329        0.1570653639     after      0 steps
 secdiag> D,D2,D3,E+,E-,E,RMS=     1.2749         1.2750         1.2749      -169.019597246      -169.019593503      -169.019596012      4.57    
predicted gradient component=   -0.1871482638E-02
 eigenvalue increased from       -0.4053135329 to   1.274987904     decreasing step to      0.01000000
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.40348       -0.40344       -0.40353      -169.019597940      -169.019594487      -169.019596012     0.372    
predicted gradient component=   -0.1726815569E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4034366366       0.3715419892       0.4652270496     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41113       -0.41108       -0.41118      -169.019597937      -169.019594498      -169.019596012     0.917E-01
predicted gradient component=   -0.1719712586E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4110842343       0.9168762312E-01    1.860348095     after      2 steps, step: 0.0041258998
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41190       -0.41185       -0.41195      -169.019597936      -169.019594499      -169.019596012     0.586E-01
predicted gradient component=   -0.1718557556E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4118506803       0.5855088333E-01   0.1860980424     after      3 steps, step: 0.0010388815
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41321       -0.41316       -0.41326      -169.019597937      -169.019594500      -169.019596012     0.524E-01
predicted gradient component=   -0.1718441325E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4131615680       0.5235608498E-01   0.3172820821     after      4 steps, step: 0.0032252034
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41412       -0.41408       -0.41417      -169.019597937      -169.019594501      -169.019596012     0.694E-01
predicted gradient component=   -0.1717765457E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4140771672       0.6938621977E-01   0.2211180224     after      5 steps, step: 0.0043224897
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41417       -0.41413       -0.41422      -169.019597940      -169.019594498      -169.019596012     0.104    
predicted gradient component=   -0.1720668948E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4141252385       0.1044822398       0.1160790395E-01 after      6 steps, step: 0.0043496922
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41472       -0.41468       -0.41477      -169.019597939      -169.019594500      -169.019596012     0.291E-01
predicted gradient component=   -0.1719569127E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4146766392       0.2905525016E-01   0.1329712564     after      7 steps, step: 0.0016062458
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41485       -0.41480       -0.41489      -169.019597939      -169.019594500      -169.019596012     0.225E-01
predicted gradient component=   -0.1719479855E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4147987148       0.2248326878E-01   0.2943009376E-01 after      8 steps, step: 0.0005241461
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41508       -0.41503       -0.41512      -169.019597939      -169.019594500      -169.019596012     0.245E-01
predicted gradient component=   -0.1719727521E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4150293102       0.2445446231E-01   0.5556122348E-01 after      9 steps, step: 0.0018252012
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41521       -0.41516       -0.41526      -169.019597940      -169.019594499      -169.019596012     0.348E-01
predicted gradient component=   -0.1720708312E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4151646288       0.3483413807E-01   0.3259396609E-01 after     10 steps, step: 0.0018369809
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41534       -0.41530       -0.41539      -169.019597942      -169.019594497      -169.019596012     0.202E-01
predicted gradient component=   -0.1722452552E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4152968004       0.2023389951E-01   0.3182581960E-01 after     11 steps, step: 0.0018340494
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41543       -0.41539       -0.41548      -169.019597944      -169.019594496      -169.019596012     0.182E-01
predicted gradient component=   -0.1723979125E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4153864401       0.1818721550E-01   0.2157981219E-01 after     12 steps, step: 0.0009449213
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41558       -0.41553       -0.41563      -169.019597948      -169.019594492      -169.019596012     0.229E-01
predicted gradient component=   -0.1728124744E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4155346440       0.2294144270E-01   0.3566584541E-01 after     13 steps, step: 0.0026599499
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41564       -0.41560       -0.41569      -169.019597953      -169.019594487      -169.019596012     0.433E-01
predicted gradient component=   -0.1732998712E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4155959159       0.4332955612E-01   0.1474315012E-01 after     14 steps, step: 0.0027895933
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41574       -0.41569       -0.41579      -169.019597952      -169.019594488      -169.019596012     0.165E-01
predicted gradient component=   -0.1732175519E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4156915959       0.1652688965E-01   0.2301705951E-01 after     15 steps, step: 0.0004426387
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41578       -0.41573       -0.41583      -169.019597952      -169.019594488      -169.019596012     0.116E-01
predicted gradient component=   -0.1732194519E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4157333210       0.1164021324E-01   0.1003650923E-01 after     16 steps, step: 0.0004913352
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41582       -0.41577       -0.41586      -169.019597952      -169.019594487      -169.019596012     0.133E-01
predicted gradient component=   -0.1732626743E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4157691230       0.1328550348E-01   0.8611027826E-02 after     17 steps, step: 0.0007674783
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41587       -0.41583       -0.41592      -169.019597953      -169.019594486      -169.019596012     0.166E-01
predicted gradient component=   -0.1733587155E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4158260227       0.1658742492E-01   0.1368353518E-01 after     18 steps, step: 0.0014258662
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41587       -0.41583       -0.41592      -169.019597956      -169.019594483      -169.019596012     0.320E-01
predicted gradient component=   -0.1736356680E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4158263434       0.3196475447E-01   0.7711002040E-04 after     19 steps, step: 0.0019971259
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41592       -0.41588       -0.41597      -169.019597956      -169.019594484      -169.019596012     0.962E-02
predicted gradient component=   -0.1736082709E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4158772563       0.9617165587E-02   0.1224229321E-01 after     20 steps, step: 0.0005720624
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41594       -0.41589       -0.41598      -169.019597957      -169.019594483      -169.019596012     0.786E-02
predicted gradient component=   -0.1736895101E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4158907588       0.7864100151E-02   0.3246660419E-02 after     21 steps, step: 0.0002023287
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41596       -0.41592       -0.41601      -169.019597960      -169.019594479      -169.019596012     0.854E-02
predicted gradient component=   -0.1740440553E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159176122       0.8543485540E-02   0.6456406583E-02 after     22 steps, step: 0.0007972298
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41599       -0.41594       -0.41604      -169.019597966      -169.019594473      -169.019596012     0.115E-01
predicted gradient component=   -0.1746619674E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159421636       0.1147463223E-01   0.5902604108E-02 after     23 steps, step: 0.0010574708
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41600       -0.41596       -0.41605      -169.019597974      -169.019594466      -169.019596012     0.118E-01
predicted gradient component=   -0.1754223334E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159555385       0.1180970359E-01   0.3215455355E-02 after     24 steps, step: 0.0013968415
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41601       -0.41597       -0.41606      -169.019597974      -169.019594466      -169.019596012     0.510E-02
predicted gradient component=   -0.1753631835E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159667829       0.5095987593E-02   0.2703207826E-02 after     25 steps, step: 0.0002307002
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41602       -0.41597       -0.41607      -169.019597974      -169.019594466      -169.019596012     0.428E-02
predicted gradient component=   -0.1754145515E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159724348       0.4278725869E-02   0.1358722078E-02 after     26 steps, step: 0.0001858534
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41602       -0.41598       -0.41607      -169.019597976      -169.019594464      -169.019596012     0.584E-02
predicted gradient component=   -0.1756370807E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159782434       0.5839885318E-02   0.1396370887E-02 after     27 steps, step: 0.0004623354
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41598       -0.41608      -169.019597979      -169.019594461      -169.019596012     0.635E-02
predicted gradient component=   -0.1759159318E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159821342       0.6353594171E-02   0.9353335940E-03 after     28 steps, step: 0.0006121936
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41599       -0.41608      -169.019597979      -169.019594460      -169.019596012     0.252E-02
predicted gradient component=   -0.1759394493E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159850123       0.2517872633E-02   0.6918604612E-03 after     29 steps, step: 0.0001012800
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41599       -0.41608      -169.019597980      -169.019594460      -169.019596012     0.189E-02
predicted gradient component=   -0.1759833950E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159862787       0.1889688297E-02   0.3044442639E-03 after     30 steps, step: 0.0001338825
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41599       -0.41608      -169.019597980      -169.019594460      -169.019596012     0.193E-02
predicted gradient component=   -0.1760331870E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159871578       0.1928681376E-02   0.2113269279E-03 after     31 steps, step: 0.0001494207
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.320E-02
predicted gradient component=   -0.1761105636E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159876730       0.3203987249E-02   0.1238459601E-03 after     32 steps, step: 0.0002405340
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41603       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.114E-02
predicted gradient component=   -0.1760994024E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159883280       0.1139566428E-02   0.1574571712E-03 after     33 steps, step: 0.0000419748
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41604       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.986E-03
predicted gradient component=   -0.1760935490E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159885865       0.9858803655E-03   0.6215358912E-04 after     34 steps, step: 0.0000385896
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41604       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.976E-03
predicted gradient component=   -0.1760929308E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159888844       0.9763844336E-03   0.7159633213E-04 after     35 steps, step: 0.0000658113
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41604       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.343E-02
predicted gradient component=   -0.1760804622E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159886933       0.3434112562E-02   0.4594150241E-04 after     36 steps, step: 0.0001183736
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41604       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.615E-03
predicted gradient component=   -0.1760880238E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159891818       0.6145691072E-03   0.1174428040E-03 after     37 steps, step: 0.0000304286
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.41604       -0.41599       -0.41608      -169.019597981      -169.019594459      -169.019596012     0.356E-03
predicted gradient component=   -0.1760879641E-02
xmylbfgs> Eigenvalue, RMS, % change=  -0.4159892140       0.3555962754E-03   0.7729631798E-05 after     38 steps, step: 0.0000078580
 xmylbfgs> Smallest eigenvalue converged in   38 steps. Eigenvalue=     -0.4159892 RMS force=      0.0003556 % change=    0.77296E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007893573
beig> Overlap with previous vector=      0.9996643
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.175986E-02   -0.415989E+00 -0.423046E-02  0.121000E+00    0.350348E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0195922        0.9487535205E-03 after      0 steps
 mylbfgs> true and projected RMS:     0.9487711114E-03    0.9487535205E-03
 mylbfgs> Energy and RMS force=    -169.0195928        0.1145368463E-02 after      1 steps, step:  0.16501E-03
 mylbfgs> true and projected RMS:     0.1145379459E-02    0.1145368463E-02
 mylbfgs> Energy and RMS force=    -169.0195938        0.1550432518E-02 after      2 steps, step:  0.34137E-03
 mylbfgs> true and projected RMS:     0.1550440267E-02    0.1550432518E-02
 mylbfgs> Energy and RMS force=    -169.0195943        0.1983096558E-02 after      3 steps, step:  0.56208E-03
 mylbfgs> true and projected RMS:     0.1983103282E-02    0.1983096558E-02
 mylbfgs> Energy and RMS force=    -169.0195949        0.6434166206E-03 after      4 steps, step:  0.86421E-04
 mylbfgs> true and projected RMS:     0.6434425615E-03    0.6434166206E-03
 mylbfgs> Energy and RMS force=    -169.0195952        0.5601300635E-03 after      5 steps, step:  0.52628E-04
 mylbfgs> true and projected RMS:     0.5601660599E-03    0.5601300635E-03
 mylbfgs> Energy and RMS force=    -169.0195954        0.5498098875E-03 after      6 steps, step:  0.89947E-04
 mylbfgs> true and projected RMS:     0.5498489782E-03    0.5498098875E-03
 mylbfgs> Energy and RMS force=    -169.0195952        0.1805602837E-02 after      7 steps, step:  0.17720E-03
 mylbfgs> true and projected RMS:     0.1805613461E-02    0.1805602837E-02
 mylbfgs> Energy and RMS force=    -169.0195956        0.2585858808E-03 after      8 steps, step:  0.38169E-04
 mylbfgs> true and projected RMS:     0.2586599590E-03    0.2585858808E-03
 mylbfgs> Energy and RMS force=    -169.0195956        0.1745997195E-03 after      9 steps, step:  0.11172E-04
 mylbfgs> true and projected RMS:     0.1747041396E-03    0.1745997195E-03
 mylbfgs> Energy and RMS force=    -169.0195956        0.1764628938E-03 after     10 steps, step:  0.27687E-04
 mylbfgs> true and projected RMS:     0.1765600092E-03    0.1764628938E-03
 mylbfgs> Energy and RMS force=    -169.0195956        0.2559807451E-03 after     11 steps, step:  0.32150E-04
 mylbfgs> true and projected RMS:     0.2560474278E-03    0.2559807451E-03
 mylbfgs> Energy and RMS force=    -169.0195957        0.1623517586E-03 after     12 steps, step:  0.37978E-04
 mylbfgs> true and projected RMS:     0.1624605823E-03    0.1623517586E-03
 mylbfgs> Energy and RMS force=    -169.0195957        0.7635914568E-04 after     13 steps, step:  0.84800E-05
 mylbfgs> true and projected RMS:     0.7659912013E-04    0.7635914568E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.6751914935E-04 after     14 steps, step:  0.90051E-05
 mylbfgs> true and projected RMS:     0.6779672109E-04    0.6751914935E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.8129608372E-04 after     15 steps, step:  0.10178E-04
 mylbfgs> true and projected RMS:     0.8152759493E-04    0.8129608372E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.4476057377E-04 after     16 steps, step:  0.11477E-04
 mylbfgs> true and projected RMS:     0.4517222190E-04    0.4476057377E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.3156563424E-04 after     17 steps, step:  0.43764E-05
 mylbfgs> true and projected RMS:     0.3213984436E-04    0.3156563424E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.3667623549E-04 after     18 steps, step:  0.55531E-05
 mylbfgs> true and projected RMS:     0.3716715876E-04    0.3667623549E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.3011133479E-04 after     19 steps, step:  0.40850E-05
 mylbfgs> true and projected RMS:     0.3070794408E-04    0.3011133479E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.1846828967E-04 after     20 steps, step:  0.24754E-05
 mylbfgs> true and projected RMS:     0.1943054590E-04    0.1846828967E-04
 bfgsts> RMS grad=    0.1943054590E-04 subspace grad=    0.1846828967E-04 unscaled EF step length=    0.4230456714E-02

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38234       -0.38229       -0.38238      -169.019595928      -169.019595796      -169.019595671     0.651E-01
predicted gradient component=   -0.6590975943E-04
xmylbfgs> Eigenvalue and RMS=   -0.3822881584        0.6511415878E-01 after      0 steps
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.34702E-01   -0.34658E-01   -0.34746E-01  -169.019595753      -169.019595623      -169.019595671      2.02    
predicted gradient component=   -0.6466038371E-04
 eigenvalue increased from       -0.3822881584 to -0.3465807965E-01 decreasing step to      0.00483343
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38188       -0.38183       -0.38192      -169.019595927      -169.019595796      -169.019595671     0.167    
predicted gradient component=   -0.6578626710E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3818283655       0.1667578552       0.1204187535     after      1 steps, step: 0.0048334332
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38349       -0.38344       -0.38353      -169.019595928      -169.019595796      -169.019595671     0.420E-01
predicted gradient component=   -0.6583799461E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3834386068       0.4196594726E-01   0.4199476188     after      2 steps, step: 0.0019790135
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38364       -0.38360       -0.38369      -169.019595928      -169.019595797      -169.019595671     0.248E-01
predicted gradient component=   -0.6583846357E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3835952883       0.2477269208E-01   0.4084553612E-01 after      3 steps, step: 0.0004836693
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38386       -0.38381       -0.38391      -169.019595928      -169.019595797      -169.019595671     0.210E-01
predicted gradient component=   -0.6582638434E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3838126344       0.2104281677E-01   0.5662816575E-01 after      4 steps, step: 0.0012520204
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38402       -0.38397       -0.38407      -169.019595928      -169.019595797      -169.019595671     0.268E-01
predicted gradient component=   -0.6579476519E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3839721313       0.2676386197E-01   0.4153867370E-01 after      5 steps, step: 0.0018114928
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38399       -0.38394       -0.38404      -169.019595928      -169.019595797      -169.019595671     0.499E-01
predicted gradient component=   -0.6576622980E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3839423428       0.4990832738E-01   0.7758601414E-02 after      6 steps, step: 0.0017669001
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38411       -0.38406       -0.38415      -169.019595928      -169.019595797      -169.019595671     0.110E-01
predicted gradient component=   -0.6577411682E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3840606122       0.1101977660E-01   0.3079447677E-01 after      7 steps, step: 0.0007655250
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38412       -0.38408       -0.38417      -169.019595928      -169.019595797      -169.019595671     0.833E-02
predicted gradient component=   -0.6577218414E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3840765050       0.8331649163E-02   0.4137930802E-02 after      8 steps, step: 0.0001755441
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38416       -0.38411       -0.38420      -169.019595928      -169.019595797      -169.019595671     0.829E-02
predicted gradient component=   -0.6576352973E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841088500       0.8289351822E-02   0.8420788053E-02 after      9 steps, step: 0.0006896622
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38416       -0.38412       -0.38421      -169.019595928      -169.019595797      -169.019595671     0.150E-01
predicted gradient component=   -0.6576335920E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841178131       0.1496245731E-01   0.2333420849E-02 after     10 steps, step: 0.0005718492
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38418       -0.38413       -0.38422      -169.019595928      -169.019595797      -169.019595671     0.577E-02
predicted gradient component=   -0.6576047440E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841308434       0.5773673570E-02   0.3392152274E-02 after     11 steps, step: 0.0002292021
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38418       -0.38414       -0.38423      -169.019595928      -169.019595797      -169.019595671     0.474E-02
predicted gradient component=   -0.6575952227E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841370830       0.4738682862E-02   0.1624300022E-02 after     12 steps, step: 0.0002067226
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38419       -0.38414       -0.38424      -169.019595928      -169.019595797      -169.019595671     0.579E-02
predicted gradient component=   -0.6575821487E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841439770       0.5788105323E-02   0.1794657168E-02 after     13 steps, step: 0.0003189797
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38420       -0.38415       -0.38424      -169.019595928      -169.019595797      -169.019595671     0.104E-01
predicted gradient component=   -0.6575420741E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841503868       0.1035045005E-01   0.1668568998E-02 after     14 steps, step: 0.0005833432
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38420       -0.38416       -0.38425      -169.019595928      -169.019595797      -169.019595671     0.471E-02
predicted gradient component=   -0.6575268685E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841561093       0.4712555243E-02   0.1489625229E-02 after     15 steps, step: 0.0002900429
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38420       -0.38416       -0.38425      -169.019595928      -169.019595797      -169.019595671     0.260E-02
predicted gradient component=   -0.6575358213E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841578236       0.2600594639E-02   0.4462360809E-03 after     16 steps, step: 0.0000723892
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38425      -169.019595928      -169.019595797      -169.019595671     0.220E-02
predicted gradient component=   -0.6575426426E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841594664       0.2199047167E-02   0.4276283950E-03 after     17 steps, step: 0.0001029552
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38425      -169.019595928      -169.019595797      -169.019595671     0.207E-02
predicted gradient component=   -0.6575531586E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841610023       0.2067221791E-02   0.3998070373E-03 after     18 steps, step: 0.0001576390
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38425      -169.019595928      -169.019595797      -169.019595671     0.680E-02
predicted gradient component=   -0.6575737643E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841606348       0.6802469291E-02   0.9566523377E-04 after     19 steps, step: 0.0003120290
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.158E-02
predicted gradient component=   -0.6575727696E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841626585       0.1578962862E-02   0.5268057005E-03 after     20 steps, step: 0.0000619426
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.119E-02
predicted gradient component=   -0.6575740485E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841629915       0.1185850883E-02   0.8667407227E-04 after     21 steps, step: 0.0000347552
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.130E-02
predicted gradient component=   -0.6575784539E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841635775       0.1300644194E-02   0.1525486949E-03 after     22 steps, step: 0.0001213737
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.256E-02
predicted gradient component=   -0.6575722011E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841640563       0.2558075928E-02   0.1246343291E-03 after     23 steps, step: 0.0001403891
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38416       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.140E-02
predicted gradient component=   -0.6575737643E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841646535       0.1399082200E-02   0.1554458875E-03 after     24 steps, step: 0.0001191193
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.127E-02
predicted gradient component=   -0.6575766065E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841651850       0.1266934957E-02   0.1383415179E-03 after     25 steps, step: 0.0001154063
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.176E-02
predicted gradient component=   -0.6575797329E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841657707       0.1761501244E-02   0.1524574644E-03 after     26 steps, step: 0.0001700193
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.190E-02
predicted gradient component=   -0.6575933753E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841662754       0.1904159718E-02   0.1313808093E-03 after     27 steps, step: 0.0002070382
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.110E-02
predicted gradient component=   -0.6575946543E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841666659       0.1103896727E-02   0.1016645676E-03 after     28 steps, step: 0.0000584044
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.991E-03
predicted gradient component=   -0.6575963596E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841669788       0.9911514318E-03   0.8142443343E-04 after     29 steps, step: 0.0000822457
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.117E-02
predicted gradient component=   -0.6575905331E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841671325       0.1166482414E-02   0.4001554812E-04 after     30 steps, step: 0.0000614014
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.703E-03
predicted gradient component=   -0.6575865541E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841672713       0.7029362097E-03   0.3613067690E-04 after     31 steps, step: 0.0000352711
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.648E-03
predicted gradient component=   -0.6575770328E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841674041       0.6483504848E-03   0.3456005105E-04 after     32 steps, step: 0.0000565696
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.892E-03
predicted gradient component=   -0.6575707800E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841674570       0.8920263030E-03   0.1377952600E-04 after     33 steps, step: 0.0000422987
 secdiag> D,D2,D3,E+,E-,E,RMS=   -0.38421       -0.38417       -0.38426      -169.019595928      -169.019595797      -169.019595671     0.457E-03
predicted gradient component=   -0.6575716327E-04
xmylbfgs> Eigenvalue, RMS, % change=  -0.3841675117       0.4565055365E-03   0.1424795502E-04 after     34 steps, step: 0.0000121237
 xmylbfgs> Smallest eigenvalue converged in   34 steps. Eigenvalue=     -0.3841675 RMS force=      0.0004565 % change=    0.14248E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0011895131
beig> Overlap with previous vector=      0.9999660
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.645325E-04   -0.384168E+00 -0.167980E-03  0.133100E+00    0.137025E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0195957        0.1845570261E-04 after      0 steps
 mylbfgs> true and projected RMS:     0.1845570446E-04    0.1845570261E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.1767089139E-04 after      1 steps, step:  0.31645E-05
 mylbfgs> true and projected RMS:     0.1767089367E-04    0.1767089139E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.1374078516E-04 after      2 steps, step:  0.18173E-05
 mylbfgs> true and projected RMS:     0.1374078802E-04    0.1374078516E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.8221974925E-05 after      3 steps, step:  0.16618E-05
 mylbfgs> true and projected RMS:     0.8221979330E-05    0.8221974925E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.1009462197E-04 after      4 steps, step:  0.14007E-05
 mylbfgs> true and projected RMS:     0.1009462533E-04    0.1009462197E-04
 mylbfgs> Energy and RMS force=    -169.0195957        0.5064767188E-05 after      5 steps, step:  0.62174E-06
 mylbfgs> true and projected RMS:     0.5064773730E-05    0.5064767188E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.3632903758E-05 after      6 steps, step:  0.27752E-06
 mylbfgs> true and projected RMS:     0.3632913008E-05    0.3632903758E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.3082029794E-05 after      7 steps, step:  0.76771E-06
 mylbfgs> true and projected RMS:     0.3082040968E-05    0.3082029794E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.5006173203E-05 after      8 steps, step:  0.53071E-06
 mylbfgs> true and projected RMS:     0.5006180074E-05    0.5006173203E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.1885919807E-05 after      9 steps, step:  0.12276E-06
 mylbfgs> true and projected RMS:     0.1885937990E-05    0.1885919807E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.1270645131E-05 after     10 steps, step:  0.13466E-06
 mylbfgs> true and projected RMS:     0.1270671988E-05    0.1270645131E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.1491241867E-05 after     11 steps, step:  0.27666E-06
 mylbfgs> true and projected RMS:     0.1491264596E-05    0.1491241867E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.1141559957E-05 after     12 steps, step:  0.32629E-06
 mylbfgs> true and projected RMS:     0.1141589584E-05    0.1141559957E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.3020682770E-05 after     13 steps, step:  0.41617E-06
 mylbfgs> true and projected RMS:     0.3020693923E-05    0.3020682770E-05
 mylbfgs> Energy and RMS force=    -169.0195957        0.4976009384E-06 after     14 steps, step:  0.84782E-07
 mylbfgs> true and projected RMS:     0.4976687836E-06    0.4976009384E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0039630552
 mylbfgs> Final energy is   -169.01959566564915    
 bfgsts> RMS grad=    0.4976687836E-06 subspace grad=    0.4976009384E-06 unscaled EF step length=    0.1679799894E-03
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.01959566564915     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

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

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.384168E+00  0.200000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> golden a, b, c, d=     0.000000000        0.2000000000        0.7639320227E-01    0.1236067977     initially
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020494367496        -169.019640843833       -0.898701846523409E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020039340414        -169.020494367495       -0.898701846097083E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020494367495        -169.020555396638       -0.959730989194441E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020555396638        -169.020397825383       -0.959730989080754E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020568887684        -169.020555396638       -0.973222035128174E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020552440603        -169.020568887684       -0.973222035185017E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020568887684        -169.020570089729       -0.974424080311564E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020570089729        -169.020567027260       -0.974424080254721E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020570500519        -169.020570089729       -0.974834870021368E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020570210122        -169.020570500519       -0.974834869992947E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020570500519        -169.020570473675       -0.974834870049790E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.020570437932        -169.020570500519       -0.974834869964525E-03
 path> golden section + pushoff, energy, delta, step:     -169.020570500519       -0.974834869964525E-03    0.892382577389552E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0205705        0.2852361056E-01 after      0 steps
 energy increase:    -169.020570507672     to     -169.016347508351     decreasing step to  0.92749985E-03
 mylbfgs> Energy and RMS force=    -169.0207826        0.1965153422E-01 after      1 steps, step:  0.92750E-03
 mylbfgs> Energy and RMS force=    -169.0210112        0.1762949301E-01 after      2 steps, step:  0.20381E-02
 mylbfgs> Energy and RMS force=    -169.0210742        0.2693462676E-01 after      3 steps, step:  0.18212E-02
 mylbfgs> Energy and RMS force=    -169.0211501        0.1010996268E-01 after      4 steps, step:  0.40637E-03
 mylbfgs> Energy and RMS force=    -169.0211823        0.7787617208E-02 after      5 steps, step:  0.50804E-03
 mylbfgs> Energy and RMS force=    -169.0212096        0.8374314772E-02 after      6 steps, step:  0.67519E-03
 mylbfgs> Energy and RMS force=    -169.0212507        0.7493349857E-02 after      7 steps, step:  0.12476E-02
 mylbfgs> Energy and RMS force=    -169.0212465        0.1959610727E-01 after      8 steps, step:  0.19042E-02
 mylbfgs> Energy and RMS force=    -169.0212908        0.5687472513E-02 after      9 steps, step:  0.38364E-03
 mylbfgs> Energy and RMS force=    -169.0213021        0.4516467630E-02 after     10 steps, step:  0.28459E-03
 mylbfgs> Energy and RMS force=    -169.0213307        0.7926086995E-02 after     11 steps, step:  0.13257E-02
 mylbfgs> Energy and RMS force=    -169.0213624        0.1424403115E-01 after     12 steps, step:  0.23027E-02
 mylbfgs> Energy and RMS force=    -169.0214085        0.1151216138E-01 after     13 steps, step:  0.23632E-02
 mylbfgs> Energy and RMS force=    -169.0215076        0.9774276887E-02 after     14 steps, step:  0.59163E-02
 mylbfgs> Energy and RMS force=    -169.0215633        0.2220447102E-01 after     15 steps, step:  0.63857E-02
 mylbfgs> Energy and RMS force=    -169.0216401        0.1189135542E-01 after     16 steps, step:  0.27018E-02
 mylbfgs> Energy and RMS force=    -169.0217046        0.1017729464E-01 after     17 steps, step:  0.20426E-02
 mylbfgs> Energy and RMS force=    -169.0217817        0.1331410659E-01 after     18 steps, step:  0.39774E-02
 mylbfgs> Energy and RMS force=    -169.0218434        0.2660408854E-01 after     19 steps, step:  0.79801E-02
 mylbfgs> Energy and RMS force=    -169.0219374        0.1238080240E-01 after     20 steps, step:  0.17407E-02
 mylbfgs> Energy and RMS force=    -169.0220005        0.9769712798E-02 after     21 steps, step:  0.18582E-02
 mylbfgs> Energy and RMS force=    -169.0220542        0.1037317322E-01 after     22 steps, step:  0.29299E-02
 mylbfgs> Energy and RMS force=    -169.0221316        0.1004760129E-01 after     23 steps, step:  0.39120E-02
 mylbfgs> Energy and RMS force=    -169.0220415        0.3716401504E-01 after     24 steps, step:  0.68000E-02
 mylbfgs> Energy and RMS force=    -169.0221906        0.5462496457E-02 after     25 steps, step:  0.30596E-02
 mylbfgs> Energy and RMS force=    -169.0221999        0.4431994427E-02 after     26 steps, step:  0.27962E-03
 mylbfgs> Energy and RMS force=    -169.0222230        0.4538949260E-02 after     27 steps, step:  0.11235E-02
 mylbfgs> Energy and RMS force=    -169.0222386        0.6520808319E-02 after     28 steps, step:  0.11713E-02
 mylbfgs> Energy and RMS force=    -169.0222503        0.5017725252E-02 after     29 steps, step:  0.18398E-02
 mylbfgs> Energy and RMS force=    -169.0222578        0.2992434884E-02 after     30 steps, step:  0.30881E-03
 mylbfgs> Energy and RMS force=    -169.0222659        0.3520592553E-02 after     31 steps, step:  0.47780E-03
 mylbfgs> Energy and RMS force=    -169.0222744        0.4898880287E-02 after     32 steps, step:  0.97424E-03
 mylbfgs> Energy and RMS force=    -169.0222823        0.4828044813E-02 after     33 steps, step:  0.14457E-02
 mylbfgs> Energy and RMS force=    -169.0222874        0.2161013254E-02 after     34 steps, step:  0.57057E-03
 mylbfgs> Energy and RMS force=    -169.0222897        0.1968543050E-02 after     35 steps, step:  0.48428E-03
 mylbfgs> Energy and RMS force=    -169.0222921        0.1825328133E-02 after     36 steps, step:  0.33187E-03
 mylbfgs> Energy and RMS force=    -169.0222952        0.2585003799E-02 after     37 steps, step:  0.87069E-03
 mylbfgs> Energy and RMS force=    -169.0222957        0.3199990496E-02 after     38 steps, step:  0.61870E-03
 mylbfgs> Energy and RMS force=    -169.0222974        0.9253538515E-03 after     39 steps, step:  0.26224E-03
 mylbfgs> Energy and RMS force=    -169.0222978        0.7403398889E-03 after     40 steps, step:  0.95546E-04
 mylbfgs> Energy and RMS force=    -169.0222985        0.1040730411E-02 after     41 steps, step:  0.23137E-03
 mylbfgs> Energy and RMS force=    -169.0222988        0.1539916906E-02 after     42 steps, step:  0.28871E-03
 mylbfgs> Energy and RMS force=    -169.0222992        0.5274746679E-03 after     43 steps, step:  0.10868E-03
 mylbfgs> Energy and RMS force=    -169.0222993        0.3128901721E-03 after     44 steps, step:  0.78836E-04
 mylbfgs> Energy and RMS force=    -169.0222994        0.3010830405E-03 after     45 steps, step:  0.48433E-04
 mylbfgs> Energy and RMS force=    -169.0222995        0.3573794147E-03 after     46 steps, step:  0.79668E-04
 mylbfgs> Energy and RMS force=    -169.0222994        0.5780298333E-03 after     47 steps, step:  0.11012E-03
 mylbfgs> Energy and RMS force=    -169.0222995        0.1079677346E-03 after     48 steps, step:  0.57085E-04
 mylbfgs> Energy and RMS force=    -169.0222995        0.9218756416E-04 after     49 steps, step:  0.61039E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.9384385501E-04 after     50 steps, step:  0.26926E-04
 mylbfgs> Energy and RMS force=    -169.0222995        0.3315261107E-03 after     51 steps, step:  0.29047E-04
 mylbfgs> Energy and RMS force=    -169.0222995        0.5734034602E-04 after     52 steps, step:  0.11441E-04
 mylbfgs> Energy and RMS force=    -169.0222995        0.3347686196E-04 after     53 steps, step:  0.38362E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.2101065312E-04 after     54 steps, step:  0.67486E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.1322183510E-04 after     55 steps, step:  0.34634E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.4765064023E-04 after     56 steps, step:  0.41942E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.5966473381E-05 after     57 steps, step:  0.19035E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.4434443949E-05 after     58 steps, step:  0.26117E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.5248027377E-05 after     59 steps, step:  0.10584E-05
 mylbfgs> Energy and RMS force=    -169.0222995        0.7863181579E-05 after     60 steps, step:  0.58491E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.1989876167E-05 after     61 steps, step:  0.29042E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.1439988421E-05 after     62 steps, step:  0.91147E-07
 mylbfgs> Energy and RMS force=    -169.0222995        0.1420770780E-05 after     63 steps, step:  0.39953E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.1150342306E-05 after     64 steps, step:  0.28564E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.4578831642E-05 after     65 steps, step:  0.52293E-06
 mylbfgs> Energy and RMS force=    -169.0222995        0.4308304836E-06 after     66 steps, step:  0.27895E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0036912110
 mylbfgs> Final energy is   -169.02229952970518    
 Plus  side of path:                      67 steps. Energy=    -169.0222995       time=       0.01
 golden> golden a, b, c, d=     0.000000000       -0.2000000000       -0.7639320227E-01   -0.1236067977     initially
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019330514927        -169.014305241639        0.265150721787677E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773059355        -169.019330514929       -0.177393705484974E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019710723697        -169.019773059355       -0.177393705456552E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773059355        -169.019721866094       -0.177393705399709E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019762686150        -169.019773059355       -0.177393705513396E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773059355        -169.019765445713       -0.177393705428130E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019771959160        -169.019773059355       -0.177393705484974E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773059355        -169.019771631837       -0.177393705399709E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773111244        -169.019773059355       -0.177445594971459E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019772845620        -169.019773111244       -0.177445594971459E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773111244        -169.019773163106       -0.177497457229947E-03
 golden> energy at ts, C and D and diff=    -169.019595665649        -169.019773163106        -169.019773151191       -0.177497457173104E-03
 path> golden section - pushoff, energy, delta, step:     -169.019773163106       -0.177497457173104E-03   -0.465191577421062E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.0197732        0.8470695931E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -169.0197899        0.1340454599E-01 after      1 steps, step:  0.81798E-03
 mylbfgs> Energy and RMS force=    -169.0198101        0.5276443344E-02 after      2 steps, step:  0.26659E-03
 mylbfgs> Energy and RMS force=    -169.0198152        0.3672037672E-02 after      3 steps, step:  0.13067E-03
 mylbfgs> Energy and RMS force=    -169.0198233        0.2998181391E-02 after      4 steps, step:  0.40931E-03
 mylbfgs> Energy and RMS force=    -169.0198265        0.4897746328E-02 after      5 steps, step:  0.40704E-03
 mylbfgs> Energy and RMS force=    -169.0198293        0.1959895761E-02 after      6 steps, step:  0.19153E-03
 mylbfgs> Energy and RMS force=    -169.0198303        0.1504251007E-02 after      7 steps, step:  0.66965E-04
 mylbfgs> Energy and RMS force=    -169.0198316        0.1439222676E-02 after      8 steps, step:  0.17954E-03
 mylbfgs> Energy and RMS force=    -169.0198324        0.2695034676E-02 after      9 steps, step:  0.24721E-03
 mylbfgs> Energy and RMS force=    -169.0198334        0.1328722309E-02 after     10 steps, step:  0.11026E-03
 mylbfgs> Energy and RMS force=    -169.0198342        0.1179111228E-02 after     11 steps, step:  0.14380E-03
 mylbfgs> Energy and RMS force=    -169.0198350        0.1607637773E-02 after     12 steps, step:  0.18859E-03
 mylbfgs> Energy and RMS force=    -169.0198365        0.2570728555E-02 after     13 steps, step:  0.46661E-03
 mylbfgs> Energy and RMS force=    -169.0198381        0.2481211708E-02 after     14 steps, step:  0.63955E-03
 mylbfgs> Energy and RMS force=    -169.0198394        0.1383598810E-02 after     15 steps, step:  0.17525E-03
 mylbfgs> Energy and RMS force=    -169.0198407        0.1455543970E-02 after     16 steps, step:  0.27934E-03
 mylbfgs> Energy and RMS force=    -169.0198416        0.1688459818E-02 after     17 steps, step:  0.24870E-03
 mylbfgs> Energy and RMS force=    -169.0198437        0.2350406389E-02 after     18 steps, step:  0.91165E-03
 mylbfgs> Energy and RMS force=    -169.0198457        0.2271813203E-02 after     19 steps, step:  0.71868E-03
 mylbfgs> Energy and RMS force=    -169.0198475        0.1982944271E-02 after     20 steps, step:  0.41783E-03
 mylbfgs> Energy and RMS force=    -169.0198506        0.2643816602E-02 after     21 steps, step:  0.10698E-02
 mylbfgs> Energy and RMS force=    -169.0198531        0.2988091315E-02 after     22 steps, step:  0.98100E-03
 mylbfgs> Energy and RMS force=    -169.0198557        0.2342087474E-02 after     23 steps, step:  0.77047E-03
 mylbfgs> Energy and RMS force=    -169.0198590        0.3514407526E-02 after     24 steps, step:  0.18170E-02
 mylbfgs> Energy and RMS force=    -169.0198612        0.2492822153E-02 after     25 steps, step:  0.63907E-03
 mylbfgs> Energy and RMS force=    -169.0198623        0.1773200204E-02 after     26 steps, step:  0.88230E-04
 mylbfgs> Energy and RMS force=    -169.0198649        0.1233725687E-02 after     27 steps, step:  0.69164E-03
 mylbfgs> Energy and RMS force=    -169.0198659        0.1300162816E-02 after     28 steps, step:  0.47381E-03
 mylbfgs> Energy and RMS force=    -169.0198667        0.2579799874E-02 after     29 steps, step:  0.12350E-02
 mylbfgs> Energy and RMS force=    -169.0198681        0.1109345291E-02 after     30 steps, step:  0.11114E-03
 mylbfgs> Energy and RMS force=    -169.0198688        0.1257473964E-02 after     31 steps, step:  0.12104E-03
 mylbfgs> Energy and RMS force=    -169.0198704        0.1591679879E-02 after     32 steps, step:  0.40020E-03
 mylbfgs> Energy and RMS force=    -169.0198720        0.2850673599E-02 after     33 steps, step:  0.94019E-03
 mylbfgs> Energy and RMS force=    -169.0198738        0.1388240444E-02 after     34 steps, step:  0.90233E-03
 mylbfgs> Energy and RMS force=    -169.0198749        0.1016429629E-02 after     35 steps, step:  0.33547E-03
 mylbfgs> Energy and RMS force=    -169.0198760        0.1472738796E-02 after     36 steps, step:  0.57041E-03
 mylbfgs> Energy and RMS force=    -169.0198768        0.1771826582E-02 after     37 steps, step:  0.47259E-03
 mylbfgs> Energy and RMS force=    -169.0198775        0.9489370913E-03 after     38 steps, step:  0.17357E-03
 mylbfgs> Energy and RMS force=    -169.0198779        0.4799175053E-03 after     39 steps, step:  0.19982E-03
 mylbfgs> Energy and RMS force=    -169.0198781        0.4312450434E-03 after     40 steps, step:  0.72096E-04
 mylbfgs> Energy and RMS force=    -169.0198781        0.1084520914E-02 after     41 steps, step:  0.18476E-03
 mylbfgs> Energy and RMS force=    -169.0198782        0.1716918599E-03 after     42 steps, step:  0.41987E-04
 mylbfgs> Energy and RMS force=    -169.0198782        0.1346130866E-03 after     43 steps, step:  0.15641E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.1620613122E-03 after     44 steps, step:  0.30681E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.3413402292E-03 after     45 steps, step:  0.42516E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.8458005632E-04 after     46 steps, step:  0.12420E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.6336833616E-04 after     47 steps, step:  0.56428E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.6363003827E-04 after     48 steps, step:  0.15918E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.5027801713E-04 after     49 steps, step:  0.12630E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.1587214259E-03 after     50 steps, step:  0.18366E-04
 mylbfgs> Energy and RMS force=    -169.0198783        0.2008836596E-04 after     51 steps, step:  0.76963E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.1558230741E-04 after     52 steps, step:  0.11075E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.2044419470E-04 after     53 steps, step:  0.37705E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.2700389614E-04 after     54 steps, step:  0.23362E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.6275529326E-05 after     55 steps, step:  0.10984E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.4543995251E-05 after     56 steps, step:  0.32098E-06
 mylbfgs> Energy and RMS force=    -169.0198783        0.3663673437E-05 after     57 steps, step:  0.10502E-05
 mylbfgs> Energy and RMS force=    -169.0198783        0.2368761184E-05 after     58 steps, step:  0.68292E-06
 mylbfgs> Energy and RMS force=    -169.0198783        0.7809024639E-05 after     59 steps, step:  0.73235E-06
 mylbfgs> Energy and RMS force=    -169.0198783        0.1349935542E-05 after     60 steps, step:  0.25508E-06
 mylbfgs> Energy and RMS force=    -169.0198783        0.1029307466E-05 after     61 steps, step:  0.60276E-07
 mylbfgs> Energy and RMS force=    -169.0198783        0.9314520344E-06 after     62 steps, step:  0.31472E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0058307125
 mylbfgs> Final energy is   -169.01987828340049    
 Minus side of path:                      63 steps. Energy=    -169.0198783       time=       0.01
 path> number of entries in EofS file=   131
 Frames will be dumped to path.xyz with probability     1.0000/    1.0000 steps on the plus/minus sides
 Transition state will be frame number     33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0222995 0.27039E-02     -169.0195957 0.28262E-03     -169.0198783   0.233   0.202   2.154  17.644
 isnewmin> I,E,MI(I)%DATA%E=     1    -169.0222995        -169.0198783    
 isnewmin> I,E,MI(I)%DATA%E=     2    -169.0222995        -169.0222995    
 minpermdist> final   energy for structure A=                  -169.022299529705180 RMS=        0.000000430830484
 minpermdist> final   energy for structure B=                  -169.022299529704839 RMS=        0.000000684518704
isnewmin> minimum distance=    0.3214599111E-06
isnewmin> MINPOS=     2
 isnewmin> I,E,MI(I)%DATA%E=     1    -169.0198783        -169.0198783    
 minpermdist> final   energy for structure A=                  -169.019878283400459 RMS=        0.000000931452035
 minpermdist> final   energy for structure B=                  -169.019878283402136 RMS=        0.000000202188853
isnewmin> minimum distance=    0.6116269839E-06
isnewmin> MINPOS=     1
        Known (#2)                                              Known (#1)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -169.0198783  0.28262E-03    -169.0195957  0.27039E-02    -169.0222995   0.202   0.202   2.154  17.644

 Number of TS in the path       =      1
 Number of cycles               =      1
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has      1 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 potential> allocating hessian with dimension        114
 

 Elapsed time=                                 0.08
 OPTIM> # of energy calls=                         48 time=           0.00 %=  0.9
 OPTIM> # of energy+gradient calls=               449 time=           0.02 %= 28.6
 OPTIM> # of energy+gradient+Hessian calls=         3 time=           0.00 %=  2.1
