
 OPTIM version 22983, 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:10:39
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 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=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 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> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 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> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -452.5769903     RMS force=    0.9421594504E-06
 OPTIM> Final energy  =    -444.7729481     RMS force=    0.8861988087E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 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
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      32.47930241    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     32984.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.04     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    216 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    241 steps, energy/image=    -428.1276942     RMS=1.172247929     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   35.57     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1556 Dev= 2.58% S= 37.76 time= 26.30
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  44.36

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1627 steps. Energy=    -452.5769903       time=      22.88
 Minus side of path:                    1242 steps. Energy=    -446.3728672       time=      14.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5769903  6.3834         -446.1936208 0.17925         -446.3728672  28.940  27.207   4.617  47.214
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms     6   13 from     0.23227E-01 to     0.23264E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms    16   36 from     0.62312E-02 to     0.63218E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms    16   38 from     0.21058E-01 to     0.21876E-01 ref=     2.4666    
 checkperc> Increasing con cutoff atoms    16   39 from     0.33236E-01 to     0.34989E-01 ref=     2.5474    
 checkperc> Increasing con cutoff atoms    16   40 from     0.22529E-01 to     0.23233E-01 ref=     3.8703    
 checkperc> Increasing con cutoff atoms    17   40 from     0.14043     to     0.14221     ref=     4.0819    
 checkperc> Increasing con cutoff atoms    17   41 from     0.13190     to     0.13275     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    18   22 from     0.20037E-01 to     0.20291E-01 ref=     2.5242    
 checkperc> Increasing con cutoff atoms    18   23 from     0.40488E-01 to     0.41005E-01 ref=     2.8389    
 checkperc> Increasing con cutoff atoms    18   25 from     0.17259E-01 to     0.18729E-01 ref=     4.5970    
 checkperc> Increasing con cutoff atoms    18   26 from     0.17339E-01 to     0.17377E-01 ref=     3.8242    
 checkperc> Increasing con cutoff atoms    18   27 from     0.27594E-01 to     0.27664E-01 ref=     5.1188    
 checkperc> Increasing con cutoff atoms    18   28 from     0.19246E-01 to     0.19488E-01 ref=     5.9816    
 checkperc> Increasing con cutoff atoms    18   29 from     0.47768E-01 to     0.47898E-01 ref=     5.5338    
 checkperc> Increasing con cutoff atoms    18   30 from     0.48852E-01 to     0.48975E-01 ref=     6.6117    
 checkperc> Increasing con cutoff atoms    18   31 from     0.61666E-01 to     0.61952E-01 ref=     4.8431    
 checkperc> Increasing con cutoff atoms    18   32 from     0.69292E-01 to     0.69629E-01 ref=     5.5739    
 checkperc> Increasing con cutoff atoms    18   33 from     0.64927E-01 to     0.65286E-01 ref=     3.4549    
 checkperc> Increasing con cutoff atoms    18   34 from     0.92495E-01 to     0.93073E-01 ref=     3.2982    
 checkperc> Increasing con cutoff atoms    18   35 from     0.32848E-01 to     0.32996E-01 ref=     2.6994    
 checkperc> Increasing con cutoff atoms    19   21 from     0.20142E-01 to     0.20979E-01 ref=     2.1052    
 checkperc> Increasing con cutoff atoms    21   24 from     0.40714E-02 to     0.43689E-02 ref=     2.2360    
 checkperc> Increasing con cutoff atoms    21   28 from     0.62187E-02 to     0.64376E-02 ref=     4.5019    
 checkperc> Increasing con cutoff atoms    21   34 from     0.28180E-01 to     0.28237E-01 ref=     2.9969    
 checkperc> Increasing con cutoff atoms    22   26 from     0.45080E-02 to     0.46456E-02 ref=     2.2801    
 checkperc> Increasing con cutoff atoms    22   27 from     0.65782E-02 to     0.66547E-02 ref=     3.6611    
 checkperc> Increasing con cutoff atoms    22   30 from     0.29969E-02 to     0.30764E-02 ref=     5.6713    
 checkperc> Increasing con cutoff atoms    22   34 from     0.19177E-01 to     0.19195E-01 ref=     4.2080    
 checkperc> Increasing con cutoff atoms    23   24 from     0.45409E-02 to     0.45516E-02 ref=     2.1904    
 checkperc> Increasing con cutoff atoms    23   25 from     0.13547E-01 to     0.14958E-01 ref=     2.5678    
 checkperc> Increasing con cutoff atoms    23   26 from     0.52603E-02 to     0.53467E-02 ref=     3.3166    
 checkperc> Increasing con cutoff atoms    23   27 from     0.87694E-02 to     0.87779E-02 ref=     4.6621    
 checkperc> Increasing con cutoff atoms    23   34 from     0.24395E-01 to     0.24400E-01 ref=     5.1495    
 checkperc> Increasing con cutoff atoms    24   34 from     0.91043E-02 to     0.94796E-02 ref=     4.3841    
 checkperc> Increasing con cutoff atoms    24   35 from     0.34292E-02 to     0.37902E-02 ref=     2.2194    
 checkperc> Increasing con cutoff atoms    26   35 from     0.25141E-02 to     0.25959E-02 ref=     1.4297    
 checkperc> Increasing con cutoff atoms    27   33 from     0.35237E-02 to     0.35378E-02 ref=     2.8201    
 checkperc> Increasing con cutoff atoms    27   34 from     0.49760E-02 to     0.49931E-02 ref=     3.8990    
 checkperc> Increasing con cutoff atoms    27   35 from     0.59571E-02 to     0.59792E-02 ref=     2.4857    
 checkperc> Increasing con cutoff atoms    28   31 from     0.36607E-02 to     0.38992E-02 ref=     3.4147    
 checkperc> Increasing con cutoff atoms    28   32 from     0.36411E-02 to     0.39517E-02 ref=     4.3091    
 checkperc> Increasing con cutoff atoms    28   33 from     0.31531E-02 to     0.32504E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    28   34 from     0.47028E-02 to     0.48079E-02 ref=     4.9798    
 checkperc> Increasing con cutoff atoms    28   35 from     0.73603E-02 to     0.75006E-02 ref=     3.4562    
 checkperc> Increasing con cutoff atoms    29   31 from     0.10700E-02 to     0.10975E-02 ref=     1.4058    
 checkperc> Increasing con cutoff atoms    29   32 from     0.18575E-02 to     0.18716E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    29   34 from     0.71560E-02 to     0.72697E-02 ref=     3.4127    
 checkperc> Increasing con cutoff atoms    30   34 from     0.94509E-02 to     0.96210E-02 ref=     4.3026    
 checkperc> Increasing con cutoff atoms    31   34 from     0.96117E-02 to     0.97088E-02 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    31   35 from     0.58110E-02 to     0.58277E-02 ref=     2.4613    
 checkperc> Increasing con cutoff atoms    32   34 from     0.14381E-01 to     0.14504E-01 ref=     2.4671    
 checkperc> Increasing con cutoff atoms    32   35 from     0.62042E-02 to     0.62163E-02 ref=     3.4341    
 checkperc> Increasing con cutoff atoms    33   35 from     0.25642E-02 to     0.25724E-02 ref=     1.4151    
 checkperc> Increasing con cutoff atoms    34   35 from     0.68972E-02 to     0.69434E-02 ref=     2.1643    
 checkperc> Increasing con cutoff atoms    36   37 from     0.13623E-02 to     0.13790E-02 ref=     1.2363    
 checkperc> Increasing con cutoff atoms    44   46 from     0.12521E-02 to     0.12780E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    52   56 from     0.20551E-01 to     0.20912E-01 ref=     2.4551    
 checkperc> Increasing con cutoff atoms    52   58 from     0.16443E-01 to     0.16538E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    78   84 from     0.81546E-01 to     0.85144E-01 ref=     2.7743    
 checkperc> Increasing con cutoff atoms    80   83 from     0.29816E-02 to     0.31836E-02 ref=     1.5344    
 checkperc> Increasing con cutoff atoms    80   84 from     0.70814E-02 to     0.88920E-02 ref=     2.1548    
 checkperc> Increasing con cutoff atoms    83   88 from     0.13900E-01 to     0.13940E-01 ref=     2.4063    
 checkperc> Increasing con cutoff atoms    84   88 from     0.14632     to     0.15467     ref=     2.6342    
 checkperc> Increasing con cutoff atoms    87   88 from     0.75751E-02 to     0.88298E-02 ref=     2.1902    
 checkperc> Increasing con cutoff atoms   126  129 from     0.10840E-01 to     0.11881E-01 ref=     2.9713    
 checkperc> Increasing con cutoff atoms   180  181 from     0.21321E-02 to     0.21798E-02 ref=     1.0827    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3527.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.21     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   134
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -439.7739483     RMS=.2210921650     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   20.01     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0605 Dev= 1.06% S= 15.38 time= 9.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  32.51

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1256 steps. Energy=    -445.7258359       time=      16.22
 Minus side of path:                    1730 steps. Energy=    -452.5769903       time=      22.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7258359  1.2114         -444.5144683  8.0625         -452.5769903  33.735  29.195   4.085  53.367
        *NEW* (Placed in 4)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    14   17 from     0.21828E-01 to     0.22467E-01 ref=     2.0897    
 checkperc> Increasing con cutoff atoms    16   17 from     0.17403E-02 to     0.19576E-02 ref=     1.0911    
 checkperc> Increasing con cutoff atoms    16   21 from     0.45867E-01 to     0.46387E-01 ref=     2.6008    
 checkperc> Increasing con cutoff atoms    18   21 from     0.51339E-02 to     0.52318E-02 ref=     1.5032    
 checkperc> Increasing con cutoff atoms    18   36 from     0.53300E-01 to     0.54567E-01 ref=     2.5596    
 checkperc> Increasing con cutoff atoms    21   26 from     0.42502E-02 to     0.42550E-02 ref=     2.3492    
 checkperc> Increasing con cutoff atoms    22   24 from     0.29512E-02 to     0.29762E-02 ref=     1.3793    
 checkperc> Increasing con cutoff atoms    22   31 from     0.27278E-02 to     0.27813E-02 ref=     4.6359    
 checkperc> Increasing con cutoff atoms    22   35 from     0.20288E-02 to     0.20362E-02 ref=     2.2455    
 checkperc> Increasing con cutoff atoms    23   31 from     0.55359E-02 to     0.55716E-02 ref=     5.7141    
 checkperc> Increasing con cutoff atoms    23   35 from     0.43527E-02 to     0.43951E-02 ref=     3.2994    
 checkperc> Increasing con cutoff atoms    24   26 from     0.23136E-02 to     0.24697E-02 ref=     1.3775    
 checkperc> Increasing con cutoff atoms    24   29 from     0.51791E-02 to     0.52061E-02 ref=     3.7612    
 checkperc> Increasing con cutoff atoms    24   31 from     0.42681E-02 to     0.45259E-02 ref=     4.1377    
 checkperc> Increasing con cutoff atoms    24   32 from     0.41244E-02 to     0.43885E-02 ref=     5.2174    
 checkperc> Increasing con cutoff atoms    26   31 from     0.37466E-02 to     0.37496E-02 ref=     2.7857    
 checkperc> Increasing con cutoff atoms    26   33 from     0.36958E-02 to     0.37572E-02 ref=     2.4188    
 checkperc> Increasing con cutoff atoms    27   29 from     0.11167E-02 to     0.11246E-02 ref=     1.4042    
 checkperc> Increasing con cutoff atoms    27   31 from     0.36416E-02 to     0.36550E-02 ref=     2.4301    
 checkperc> Increasing con cutoff atoms    27   33 from     0.35378E-02 to     0.35903E-02 ref=     2.8201    
 checkperc> Increasing con cutoff atoms    27   34 from     0.49931E-02 to     0.50592E-02 ref=     3.8990    
 checkperc> Increasing con cutoff atoms    28   34 from     0.48079E-02 to     0.48098E-02 ref=     4.9798    
 checkperc> Increasing con cutoff atoms    33   34 from     0.14786E-02 to     0.15107E-02 ref=     1.0796    
 checkperc> Increasing con cutoff atoms    42   50 from     0.33648E-01 to     0.34650E-01 ref=     2.5311    
 checkperc> Increasing con cutoff atoms    52   59 from     0.13763     to     0.13965     ref=     3.0030    
 checkperc> Increasing con cutoff atoms    55   58 from     0.79501E-01 to     0.82636E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms    57   58 from     0.36729E-02 to     0.37412E-02 ref=     1.7553    
 checkperc> Increasing con cutoff atoms    57   64 from     0.22091E-01 to     0.22416E-01 ref=     4.4184    
 checkperc> Increasing con cutoff atoms    57   65 from     0.34101E-01 to     0.34291E-01 ref=     5.7740    
 checkperc> Increasing con cutoff atoms    57   66 from     0.28675E-01 to     0.29097E-01 ref=     6.5471    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13073E-01 to     0.13152E-01 ref=     2.1048    
 checkperc> Increasing con cutoff atoms    58   74 from     0.10963     to     0.11325     ref=     2.7534    
 checkperc> Increasing con cutoff atoms    65   74 from     0.86511E-01 to     0.89817E-01 ref=     7.2601    
 checkperc> Increasing con cutoff atoms    73   74 from     0.10143     to     0.10468     ref=     4.8246    
 checkperc> Increasing con cutoff atoms    80   86 from     0.17278E-01 to     0.19718E-01 ref=     2.5326    
 checkperc> Increasing con cutoff atoms    81   86 from     0.10122     to     0.11716     ref=     2.7712    
 checkperc> Increasing con cutoff atoms    83   87 from     0.11271E-01 to     0.12685E-01 ref=     2.4098    
 checkperc> Increasing con cutoff atoms    85   88 from     0.14644     to     0.18009     ref=     3.1510    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1145.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.45     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   192
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -440.7212406     RMS=.1573087754     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   11.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.0388 Dev= 1.17% S= 10.48 time= 2.41
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  22.05

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1226 steps. Energy=    -444.7729481       time=      13.16
 Minus side of path:                    1256 steps. Energy=    -445.7258359       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.7729481 0.38194E-01     -444.7347541 0.99108         -445.7258359  10.538  10.453   1.706 127.797
        Known (#2)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -452.5769903  8.0625        -444.5144683  1.2114        -445.7258359  33.735  29.195   4.085  53.367
   3     -445.7258359 0.99108        -444.7347541 0.38194E-01    -444.7729481  10.538  10.453   1.706 127.797

 Number of TS in the path       =      2
 Number of cycles               =      3

 Elapsed time=                               244.67
 OPTIM> # of energy calls=                          6 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             17499 time=         131.56 %= 53.8
 OPTIM> # of energy+gradient+Hessian calls=       125 time=          36.86 %= 15.1
