
 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 17:43:16
  [-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:         0.05000       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=    -450.9076912     RMS force=    0.9332228671E-06
 OPTIM> Final energy  =    -448.6758498     RMS force=    0.8538351849E-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      133.2204153    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.74718E+06
 decide> The unconnected minima in the chain and their distances are:
     2       90.61     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   2864 fraction=    0.990000 images=    12 time=       5.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2889 steps, energy/image=     553.4755995     RMS=9.898383455     images=  13
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   112.2     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 805 RMS= 0.0558 Dev= 3.94% S= 109.24 time= 139.28
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):        147
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 220.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1253 steps. Energy=    -449.3248742       time=      14.73
 Minus side of path:                    1282 steps. Energy=    -450.4526118       time=      15.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.3248742 0.79869         -448.5261861  1.9264         -450.4526118  33.138  32.548   2.380  91.614
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    18   24 from     0.13305E-01 to     0.14237E-01 ref=     3.6964    
 checkperc> Increasing con cutoff atoms    21   24 from     0.36071E-02 to     0.53041E-02 ref=     2.2382    
 checkperc> Increasing con cutoff atoms    22   29 from     0.26779E-02 to     0.28585E-02 ref=     4.6473    
 checkperc> Increasing con cutoff atoms    30   33 from     0.30544E-02 to     0.31158E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.89118E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms    93  103 from     0.79317E-02 to     0.79844E-02 ref=     1.5502    
 checkperc> Increasing con cutoff atoms    93  104 from     0.13795E-01 to     0.14846E-01 ref=     2.4235    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28864E-02 to     0.29658E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms   103  104 from     0.18527E-02 to     0.47340E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   115  132 from     0.25125E-01 to     0.27338E-01 ref=     2.1309    
 checkperc> Increasing con cutoff atoms   136  140 from     0.23600E-01 to     0.32195E-01 ref=     2.1661    
 checkperc> Increasing con cutoff atoms   149  152 from     0.48379E-02 to     0.49159E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   151  153 from     0.93834E-03 to     0.10194E-02 ref=     1.4083    
 checkperc> Increasing con cutoff atoms   179  182 from     0.37214E-02 to     0.40888E-02 ref=     2.2380    
 checkperc> Increasing con cutoff atoms   185  186 from     0.80292E-03 to     0.15417E-02 ref=     1.0808    
 checkperc> Increasing con cutoff atoms    18   28 from     0.92304E-02 to     0.10871E-01 ref=     5.9681    
 checkperc> Increasing con cutoff atoms    20   28 from     0.48012E-01 to     0.52523E-01 ref=     6.2558    
 checkperc> Increasing con cutoff atoms    21   27 from     0.49311E-02 to     0.50669E-02 ref=     3.6909    
 checkperc> Increasing con cutoff atoms    21   28 from     0.60605E-02 to     0.93455E-02 ref=     4.5049    
 checkperc> Increasing con cutoff atoms    22   28 from     0.42335E-02 to     0.68556E-02 ref=     4.1978    
 checkperc> Increasing con cutoff atoms    24   28 from     0.44776E-02 to     0.74613E-02 ref=     2.8926    
 checkperc> Increasing con cutoff atoms    25   27 from     0.59330E-02 to     0.72580E-02 ref=     2.9301    
 checkperc> Increasing con cutoff atoms    25   28 from     0.10584E-01 to     0.11709E-01 ref=     2.8888    
 checkperc> Increasing con cutoff atoms    25   29 from     0.53106E-02 to     0.62077E-02 ref=     4.2896    
 checkperc> Increasing con cutoff atoms    25   30 from     0.70273E-02 to     0.78431E-02 ref=     5.0795    
 checkperc> Increasing con cutoff atoms    26   27 from     0.70775E-03 to     0.14744E-02 ref=     1.4034    
 checkperc> Increasing con cutoff atoms    26   28 from     0.23898E-02 to     0.48873E-02 ref=     2.1592    
 checkperc> Increasing con cutoff atoms    26   35 from     0.88320E-03 to     0.97532E-03 ref=     1.4279    
 checkperc> Increasing con cutoff atoms    27   28 from     0.16418E-02 to     0.16944E-02 ref=     1.0798    
 checkperc> Increasing con cutoff atoms    27   29 from     0.46627E-03 to     0.52981E-03 ref=     1.4050    
 checkperc> Increasing con cutoff atoms    27   31 from     0.12963E-02 to     0.22829E-02 ref=     2.4323    
 checkperc> Increasing con cutoff atoms    27   33 from     0.26162E-02 to     0.40158E-02 ref=     2.8204    
 checkperc> Increasing con cutoff atoms    27   34 from     0.26955E-02 to     0.48475E-02 ref=     3.9010    
 checkperc> Increasing con cutoff atoms    28   31 from     0.34833E-02 to     0.36298E-02 ref=     3.4150    
 checkperc> Increasing con cutoff atoms    28   33 from     0.38599E-02 to     0.54439E-02 ref=     3.8996    
 checkperc> Increasing con cutoff atoms    28   34 from     0.39490E-02 to     0.63760E-02 ref=     4.9803    
 checkperc> Increasing con cutoff atoms    28   35 from     0.41099E-02 to     0.52312E-02 ref=     3.4534    
 checkperc> Increasing con cutoff atoms    29   31 from     0.47116E-03 to     0.51884E-03 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.26670E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.23279E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    32   34 from     0.19122E-02 to     0.21891E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    54   78 from     0.12154E-01 to     0.16078E-01 ref=     3.8632    
 checkperc> Increasing con cutoff atoms    54   79 from     0.58791E-01 to     0.78501E-01 ref=     4.1599    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.29838E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.16919E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   132  136 from     0.22286E-01 to     0.22981E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms   133  136 from     0.38236E-01 to     0.43144E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   134  138 from     0.30061E-01 to     0.41798E-01 ref=     2.4544    
 checkperc> Increasing con cutoff atoms   138  139 from     0.14362E-02 to     0.40607E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms   139  140 from     0.16230E-01 to     0.18966E-01 ref=     1.7468    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.34024E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.41     3     4       26.69     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U 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=     2
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1478 fraction=    0.990000 images=     9 time=       2.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1503 steps, energy/image=    -365.7177501     RMS=1.891954042     images=  10
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   85.10     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0384 Dev= 5.50% S= 81.97 time= 140.24
 Following    3 images are candidates for TS:    9   12   21  
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):        128
 Converged to TS (number of iterations):        191
 DNEB run yielded 3 true transition state(s) time= 245.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1332 steps. Energy=    -448.6758498       time=      13.94
 Minus side of path:                    1475 steps. Energy=    -451.6120786       time=      16.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6758498 0.44281         -448.2330367  3.3790         -451.6120786  58.550  55.982   2.363  92.261
        Known (#2)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    24   30 from     0.30639E-02 to     0.39456E-02 ref=     4.6897    
 checkperc> Increasing con cutoff atoms    26   29 from     0.16025E-02 to     0.19271E-02 ref=     2.4225    
 checkperc> Increasing con cutoff atoms    26   30 from     0.22043E-02 to     0.27018E-02 ref=     3.4062    
 checkperc> Increasing con cutoff atoms    27   30 from     0.12366E-02 to     0.18937E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    40   44 from     0.24209E-01 to     0.24297E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    40   47 from     0.17796E-01 to     0.17805E-01 ref=     3.4882    
 checkperc> Increasing con cutoff atoms    43   48 from     0.56067E-02 to     0.56110E-02 ref=     2.0556    
 checkperc> Increasing con cutoff atoms    50   53 from     0.10687E-01 to     0.10784E-01 ref=     2.0100    
 checkperc> Increasing con cutoff atoms    51   54 from     0.44915E-01 to     0.45193E-01 ref=     2.8677    
 checkperc> Increasing con cutoff atoms    54   75 from     0.96967E-02 to     0.98943E-02 ref=     2.4175    
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1521 steps. Energy=    -450.7822016       time=      17.10
 Minus side of path:                    1245 steps. Energy=    -450.9248572       time=      12.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7822016 0.24884         -450.5333653 0.39149         -450.9248572  24.652  20.988   2.413  90.353
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    21   31 from     0.25565E-02 to     0.25957E-02 ref=     3.8857    
 checkperc> Increasing con cutoff atoms    21   35 from     0.14575E-02 to     0.15323E-02 ref=     1.4638    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17298E-02 to     0.17450E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    94  103 from     0.17763E-01 to     0.22355E-01 ref=     2.1461    
 checkperc> Increasing con cutoff atoms   107  109 from     0.15494E-02 to     0.16535E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms   150  155 from     0.11563E-01 to     0.11889E-01 ref=     3.9442    
 checkperc> Increasing con cutoff atoms    21   31 from     0.25957E-02 to     0.27878E-02 ref=     3.8857    
 checkperc> Increasing con cutoff atoms    21   33 from     0.30387E-02 to     0.31860E-02 ref=     2.6547    
 checkperc> Increasing con cutoff atoms    21   35 from     0.15323E-02 to     0.16474E-02 ref=     1.4638    
 checkperc> Increasing con cutoff atoms   114  116 from     0.55325E-02 to     0.58917E-02 ref=     1.5456    
 checkperc> Increasing con cutoff atoms   114  118 from     0.12904E-01 to     0.14012E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   179  186 from     0.37808E-02 to     0.37930E-02 ref=     4.5058    
 checkperc> Increasing con cutoff atoms   187  191 from     0.16419E-02 to     0.16715E-02 ref=     2.4447    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1230 steps. Energy=    -448.9686303       time=      12.38
 Minus side of path:                    1243 steps. Energy=    -449.3248742       time=      12.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9686303 0.84507E-02     -448.9601796 0.36469         -449.3248742  13.471  13.306   3.976  54.834
        *NEW* (Placed in 8)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     6   11 from     0.13660E-01 to     0.13840E-01 ref=     3.5257    
 checkperc> Increasing con cutoff atoms    12   16 from     0.27343E-01 to     0.27655E-01 ref=     2.5125    
 checkperc> Increasing con cutoff atoms    16   20 from     0.14965E-01 to     0.15841E-01 ref=     2.1496    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14136E-02 to     0.14647E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    18   21 from     0.50150E-02 to     0.50685E-02 ref=     1.5032    
 checkperc> Increasing con cutoff atoms    18   24 from     0.14237E-01 to     0.16210E-01 ref=     3.6964    
 checkperc> Increasing con cutoff atoms    21   24 from     0.53041E-02 to     0.60467E-02 ref=     2.2382    
 checkperc> Increasing con cutoff atoms    22   24 from     0.13202E-02 to     0.14175E-02 ref=     1.3804    
 checkperc> Increasing con cutoff atoms    31   33 from     0.64126E-03 to     0.66371E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    74   79 from     0.75533E-01 to     0.10844     ref=     2.6748    
 checkperc> Increasing con cutoff atoms    77   79 from     0.89170E-01 to     0.11485     ref=     2.9056    
 checkperc> Increasing con cutoff atoms    92   94 from     0.89118E-01 to     0.10158     ref=     2.8610    
 checkperc> Increasing con cutoff atoms    95   98 from     0.29658E-02 to     0.35350E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms    95  102 from     0.29689E-01 to     0.32281E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms   115  132 from     0.27338E-01 to     0.29098E-01 ref=     2.1309    
 checkperc> Increasing con cutoff atoms   134  137 from     0.18494E-01 to     0.18902E-01 ref=     2.0964    
 checkperc> Increasing con cutoff atoms   136  140 from     0.32195E-01 to     0.35664E-01 ref=     2.1661    
 checkperc> Increasing con cutoff atoms   165  167 from     0.65593E-02 to     0.66587E-02 ref=     1.7650    
 checkperc> Increasing con cutoff atoms   179  182 from     0.40888E-02 to     0.47265E-02 ref=     2.2380    
 checkperc> Increasing con cutoff atoms   182  193 from     0.43884E-02 to     0.53204E-02 ref=     2.2199    
 checkperc> Increasing con cutoff atoms   183  193 from     0.48482E-02 to     0.51623E-02 ref=     3.2063    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U 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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    150 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    175 steps, energy/image=    -419.2041483     RMS=15.10335205     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   29.95     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2326 Dev= 1.01% S= 27.25 time= 16.69
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  30.80

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1285 steps. Energy=    -450.8077490       time=      13.46
 Minus side of path:                    1286 steps. Energy=    -450.9076912       time=      13.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8077490 0.41410         -450.3936456 0.51405         -450.9076912  10.425   9.078   3.031  71.924
        *NEW* (Placed in 9)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    14   16 from     0.43117E-02 to     0.43635E-02 ref=     1.4752    
 checkperc> Increasing con cutoff atoms    16   40 from     0.25465E-01 to     0.30852E-01 ref=     3.8732    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     92711.    
 decide> The unconnected minima in the chain and their distances are:
     5       43.03     8     4       23.36     9 
 

 tryconnect> Interpolation for minima 5_F and 8_U 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=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    477 fraction=    0.990000 images=     5 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    502 steps, energy/image=     484.8398556     RMS=29.43652538     images=   6
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   48.43     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 490 RMS= 0.1385 Dev= 5.39% S= 60.90 time= 51.38
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):        199
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time= 144.41

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1252 steps. Energy=    -450.8891433       time=      14.30
 Minus side of path:                    1745 steps. Energy=    -453.5993730       time=      24.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433  1.5572         -449.3318935  4.2675         -453.5993730  38.128  31.899   2.271  95.996
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     8   12 from     0.32762E-01 to     0.33317E-01 ref=     2.7800    
 checkperc> Increasing con cutoff atoms    10   12 from     0.10551E-01 to     0.10691E-01 ref=     3.7684    
 checkperc> Increasing con cutoff atoms    18   22 from     0.19543E-01 to     0.19988E-01 ref=     2.5493    
 checkperc> Increasing con cutoff atoms    18   25 from     0.18356E-01 to     0.18483E-01 ref=     4.6042    
 checkperc> Increasing con cutoff atoms    19   24 from     0.12692     to     0.12885     ref=     4.0819    
 checkperc> Increasing con cutoff atoms    21   25 from     0.72518E-02 to     0.74984E-02 ref=     3.2031    
 checkperc> Increasing con cutoff atoms    22   24 from     0.14175E-02 to     0.17915E-02 ref=     1.3804    
 checkperc> Increasing con cutoff atoms    22   25 from     0.78713E-02 to     0.88177E-02 ref=     2.1191    
 checkperc> Increasing con cutoff atoms    24   26 from     0.12004E-02 to     0.13520E-02 ref=     1.3783    
 checkperc> Increasing con cutoff atoms    24   27 from     0.25833E-02 to     0.26122E-02 ref=     2.5529    
 checkperc> Increasing con cutoff atoms    24   29 from     0.26899E-02 to     0.35967E-02 ref=     3.7652    
 checkperc> Increasing con cutoff atoms    29   31 from     0.51884E-03 to     0.60174E-03 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    30   34 from     0.36342E-02 to     0.37974E-02 ref=     4.3078    
 checkperc> Increasing con cutoff atoms    40   54 from     0.23038E-01 to     0.23891E-01 ref=     3.8519    
 checkperc> Increasing con cutoff atoms    74   75 from     0.10751E-02 to     0.11923E-02 ref=     1.2340    
 checkperc> Increasing con cutoff atoms    95   98 from     0.35350E-02 to     0.35791E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms   146  154 from     0.49578E-02 to     0.64551E-02 ref=     3.4040    
 checkperc> Increasing con cutoff atoms   149  152 from     0.49159E-02 to     0.57143E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   153  154 from     0.28658E-02 to     0.30318E-02 ref=     1.0786    
 checkperc> Increasing con cutoff atoms    14   15 from     0.35350E-02 to     0.35442E-02 ref=     1.0148    
 checkperc> Increasing con cutoff atoms    41   47 from     0.35473E-01 to     0.36446E-01 ref=     3.6884    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14382E-01 to     0.19700E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    94   96 from     0.87990E-01 to     0.10239     ref=     2.4775    
 checkperc> Increasing con cutoff atoms    98   99 from     0.18087E-02 to     0.19656E-02 ref=     1.2265    
 checkperc> Increasing con cutoff atoms   146  148 from     0.41210E-02 to     0.43811E-02 ref=     2.1576    
 checkperc> Increasing con cutoff atoms   146  149 from     0.20550E-02 to     0.21089E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms   183  184 from     0.63304E-02 to     0.66892E-02 ref=     2.1326    
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1257 steps. Energy=    -449.5641133       time=      14.84
 Minus side of path:                    1259 steps. Energy=    -450.4479378       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5641133  3.0931         -446.4710202  3.9769         -450.4479378   8.876   7.681  29.068   7.500
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms   179  186 from     0.37930E-02 to     0.50060E-02 ref=     4.5058    
 checkperc> Increasing con cutoff atoms   184  186 from     0.24252E-02 to     0.27561E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms   185  186 from     0.15417E-02 to     0.16120E-02 ref=     1.0808    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 9_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=    87
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=    -408.7287025     RMS=15.68253008     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   27.61     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0320 Dev= 1.23% S= 23.87 time= 16.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  30.07

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1312 steps. Energy=    -450.8587756       time=      16.00
 Minus side of path:                    1202 steps. Energy=    -450.4526118       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8587756 0.44701         -450.4117610 0.40851E-01     -450.4526118  24.269  23.908   2.201  99.028
        *NEW* (Placed in 14)                                    Known (#4)
 checkperc> Increasing con cutoff atoms    16   40 from     0.30852E-01 to     0.30899E-01 ref=     3.8732    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     70217.    
 decide> The unconnected minima in the chain and their distances are:
     5       39.80    10    10        2.19    13    12       18.67     3    14        1.76     9 
 

 tryconnect> Interpolation for minima 5_F and 10_U 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=    13
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    298 fraction=    0.990000 images=     3 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    323 steps, energy/image=    -410.5211895     RMS=1.699450416     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   42.63     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0433 Dev= 3.07% S= 48.41 time= 38.12
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  56.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1262 steps. Energy=    -450.0613885       time=      15.65
 Minus side of path:                    1276 steps. Energy=    -450.3221573       time=      13.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0613885 0.33718         -449.7242078 0.59795         -450.3221573  15.556  14.956   2.337  93.283
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    19   26 from     0.10437     to     0.10444     ref=     4.3382    
 checkperc> Increasing con cutoff atoms    22   26 from     0.21549E-02 to     0.24610E-02 ref=     2.2815    
 checkperc> Increasing con cutoff atoms    22   27 from     0.26703E-02 to     0.33650E-02 ref=     3.6637    
 checkperc> Increasing con cutoff atoms    22   29 from     0.28585E-02 to     0.28685E-02 ref=     4.6473    
 checkperc> Increasing con cutoff atoms    23   27 from     0.63664E-02 to     0.68839E-02 ref=     4.6636    
 checkperc> Increasing con cutoff atoms    23   28 from     0.89323E-02 to     0.96548E-02 ref=     5.0811    
 checkperc> Increasing con cutoff atoms    23   29 from     0.48727E-02 to     0.53889E-02 ref=     5.7121    
 checkperc> Increasing con cutoff atoms    23   30 from     0.54578E-02 to     0.55151E-02 ref=     6.7217    
 checkperc> Increasing con cutoff atoms    24   31 from     0.29024E-02 to     0.29861E-02 ref=     4.1395    
 checkperc> Increasing con cutoff atoms    24   32 from     0.31381E-02 to     0.32474E-02 ref=     5.2188    
 checkperc> Increasing con cutoff atoms    28   30 from     0.55705E-02 to     0.62270E-02 ref=     2.4997    
 checkperc> Increasing con cutoff atoms    54   78 from     0.16078E-01 to     0.16720E-01 ref=     3.8632    
 checkperc> Increasing con cutoff atoms    69   70 from     0.32514E-03 to     0.32684E-03 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    77   79 from     0.11485     to     0.11896     ref=     2.9056    
 checkperc> Increasing con cutoff atoms    95   97 from     0.16919E-02 to     0.18724E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   109  110 from     0.14846E-01 to     0.15042E-01 ref=     2.1334    
 checkperc> Increasing con cutoff atoms   114  116 from     0.58917E-02 to     0.59390E-02 ref=     1.5456    
 checkperc> Increasing con cutoff atoms   114  118 from     0.14012E-01 to     0.14669E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   185  187 from     0.13444E-02 to     0.13816E-02 ref=     1.4043    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17450E-02 to     0.17676E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    26   34 from     0.18113E-02 to     0.19433E-02 ref=     3.4063    
 checkperc> Increasing con cutoff atoms    40   54 from     0.23891E-01 to     0.25210E-01 ref=     3.8519    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14038E-01 to     0.14348E-01 ref=     2.4607    
 checkperc> Increasing con cutoff atoms    54   77 from     0.28702E-01 to     0.29696E-01 ref=     2.5658    
 checkperc> Increasing con cutoff atoms    74   75 from     0.11923E-02 to     0.14999E-02 ref=     1.2340    
 checkperc> Increasing con cutoff atoms    75   76 from     0.83005E-02 to     0.91412E-02 ref=     2.2510    
 checkperc> Increasing con cutoff atoms    75   78 from     0.46873E-01 to     0.49645E-01 ref=     2.8368    
 checkperc> Increasing con cutoff atoms    89   91 from     0.20146E-02 to     0.25046E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms   105  110 from     0.46334E-01 to     0.48594E-01 ref=     2.5115    
 checkperc> Increasing con cutoff atoms   109  110 from     0.15042E-01 to     0.16028E-01 ref=     2.1334    
 checkperc> Increasing con cutoff atoms   185  187 from     0.13816E-02 to     0.14080E-02 ref=     1.4043    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 10_U and 13_U 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=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -446.3650906     RMS=.1184678369     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   2.698     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1102 Dev= 2.10% S= 2.30 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.76

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1231 steps. Energy=    -450.8891433       time=      15.19
 Minus side of path:                    1233 steps. Energy=    -450.4479378       time=      15.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433 0.91519         -449.9739511 0.47399         -450.4479378   2.360   2.187  49.190   4.432
        Known (#10)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 12_U 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=   113
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -440.1679272     RMS=2.907141588     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   23.17     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0243 Dev= 0.18% S= 18.84 time= 9.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  41.74

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1275 steps. Energy=    -449.5641133       time=      15.09
 Minus side of path:                    1247 steps. Energy=    -449.3248742       time=      13.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5641133 0.40545         -449.1586644 0.16621         -449.3248742  21.459  18.687   2.665  81.791
        Known (#12)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 14_U 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=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -445.9000587     RMS=2.183481510     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      9    14 dist=   10.50     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.2471 Dev= 1.31% S= 1.89 time= 2.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  21.50

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1267 steps. Energy=    -450.8077490       time=      15.96
 Minus side of path:                    1279 steps. Energy=    -450.8587756       time=      15.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8077490 0.75699         -450.0507610 0.80801         -450.8587756   1.911   1.761 128.262   1.700
        Known (#9)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     34148.    
 decide> The unconnected minima in the chain and their distances are:
     5       21.33    15    16       14.98     6     7       27.58    13 
 

 tryconnect> Interpolation for minima 5_F and 15_U 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=   125
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -319.3515585     RMS=63.53487525     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      5    15 dist=   26.34     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1147 Dev= 0.54% S= 21.74 time= 12.94
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=  79.80

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1271 steps. Energy=    -451.6120786       time=      15.45
 Minus side of path:                    1227 steps. Energy=    -451.2135520       time=      12.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6120786 0.39977         -451.2123050 0.12470E-02     -451.2135520   9.927   9.587   2.554  85.343
        Known (#5)                                              *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    21   31 from     0.27878E-02 to     0.28777E-02 ref=     3.8857    
 checkperc> Increasing con cutoff atoms    21   32 from     0.30178E-02 to     0.32183E-02 ref=     4.7967    
 checkperc> Increasing con cutoff atoms    29   31 from     0.60174E-03 to     0.60276E-03 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    29   33 from     0.14645E-02 to     0.15570E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    31   33 from     0.66371E-03 to     0.81791E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    33   35 from     0.53000E-03 to     0.88118E-03 ref=     1.4131    
 checkperc> Increasing con cutoff atoms   185  187 from     0.14080E-02 to     0.14475E-02 ref=     1.4043    
 checkperc> Increasing con cutoff atoms   186  190 from     0.60187E-02 to     0.60470E-02 ref=     4.3069    
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1207 steps. Energy=    -450.0613885       time=      12.56
 Minus side of path:                    1295 steps. Energy=    -451.6120786       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0613885 0.39750E-01     -450.0216382  1.5904         -451.6120786  22.780  21.340   3.741  58.270
        Known (#15)                                             Known (#5)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 6_U and 16_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=   147
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     72 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -444.6557640     RMS=.6214854443     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      6    16 dist=   19.88     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0436 Dev= 0.75% S= 15.04 time= 6.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  42.13

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1285 steps. Energy=    -450.3859465       time=      13.23
 Minus side of path:                    1264 steps. Energy=    -450.3221573       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3859465 0.74750E-01     -450.3111964 0.10961E-01     -450.3221573  10.520  10.225   1.843 118.274
        *NEW* (Placed in 18)                                    Known (#16)
 checkperc> Increasing con cutoff atoms    21   31 from     0.28777E-02 to     0.28992E-02 ref=     3.8857    
 checkperc> Increasing con cutoff atoms    21   33 from     0.31860E-02 to     0.32945E-02 ref=     2.6547    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17676E-02 to     0.19280E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    26   34 from     0.19433E-02 to     0.20333E-02 ref=     3.4063    
 Unconnected minimum 18 found its way to F set.

 tryconnect> Interpolation for minima 7_U and 13_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    213 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    238 steps, energy/image=    -410.5103594     RMS=8.441812249     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      7    13 dist=   34.48     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0261 Dev= 0.97% S= 28.77 time= 26.05
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         67
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 164.31

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1256 steps. Energy=    -450.8891433       time=      13.31
 Minus side of path:                    1303 steps. Energy=    -450.9248572       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433 0.65214         -450.2369991 0.68786         -450.9248572  31.574  28.261   1.981 110.053
        Known (#10)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4035.0    
 decide> The unconnected minima in the chain and their distances are:
    16       15.90     7 
 

 tryconnect> Interpolation for minima 7_S and 16_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=   136
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -440.5755946     RMS=2.226608986     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      7    16 dist=   21.15     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0787 Dev= 1.49% S= 16.08 time= 9.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  30.65

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1285 steps. Energy=    -450.3221573       time=      14.96
 Minus side of path:                    1281 steps. Energy=    -450.9248572       time=      15.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3221573 0.56841E-01     -450.2653162 0.65954         -450.9248572  16.478  15.906   2.163 100.784
        Known (#16)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -450.9076912 0.51405        -450.3936456 0.41410        -450.8077490  10.425   9.078   3.031  71.924
  12     -450.8077490 0.75699        -450.0507610 0.80801        -450.8587756   1.911   1.761 128.262   1.700
   8     -450.8587756 0.44701        -450.4117610 0.40851E-01    -450.4526118  24.269  23.908   2.201  99.028
   1     -450.4526118  1.9264        -448.5261861 0.79869        -449.3248742  33.138  32.548   2.380  91.614
  11     -449.3248742 0.16621        -449.1586644 0.40545        -449.5641133  21.459  18.687   2.665  81.791
   7     -449.5641133  3.0931        -446.4710202  3.9769        -450.4479378   8.876   7.681  29.068   7.500
  10     -450.4479378 0.47399        -449.9739511 0.91519        -450.8891433   2.360   2.187  49.190   4.432
  16     -450.8891433 0.65214        -450.2369991 0.68786        -450.9248572  31.574  28.261   1.981 110.053
  17     -450.9248572 0.65954        -450.2653162 0.56841E-01    -450.3221573  16.478  15.906   2.163 100.784
   9     -450.3221573 0.59795        -449.7242078 0.33718        -450.0613885  15.556  14.956   2.337  93.283
  14     -450.0613885 0.39750E-01    -450.0216382  1.5904        -451.6120786  22.780  21.340   3.741  58.270
   2     -451.6120786  3.3790        -448.2330367 0.44281        -448.6758498  58.550  55.982   2.363  92.261

 Number of TS in the path       =     12
 Number of cycles               =      6

 Elapsed time=                              2129.54
 OPTIM> # of energy calls=                         26 time=           0.19 %=  0.0
 OPTIM> # of energy+gradient calls=            134466 time=        1000.41 %= 47.0
 OPTIM> # of energy+gradient+Hessian calls=      1870 time=         554.07 %= 26.0
