
 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 17:41:55
  [-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=    -442.2167612     RMS force=    0.9482654627E-06
 OPTIM> Final energy  =    -452.7143081     RMS force=    0.8726195807E-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      644.0356085    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.14522E+07
 decide> The unconnected minima in the chain and their distances are:
     2      112.60     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   5523 fraction=    0.990000 images=    30 time=      18.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   5548 steps, energy/image=     1312.833654     RMS=4.646927743     images=  31
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   269.3     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2475803739E-01
 Double-ended search iterations= 805 RMS= 0.0956 Dev= 5.27% S= 249.05 time= 140.54
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):        177
 Converged to TS (number of iterations):        237
 DNEB run yielded 2 true transition state(s) time= 227.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1518 steps. Energy=    -441.8554876       time=      17.22
 Minus side of path:                    1542 steps. Energy=    -441.8039561       time=      17.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.8554876  1.0453         -440.8102116 0.99374         -441.8039561  50.875  47.108   1.698 128.364
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    41   44 from     0.51297E-01 to     0.51344E-01 ref=     2.6953    
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.98262E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms   120  121 from     0.17165E-01 to     0.17197E-01 ref=     1.7617    
 checkperc> Increasing con cutoff atoms   126  127 from     0.76253E-02 to     0.85382E-02 ref=     1.7653    
 checkperc> Increasing con cutoff atoms   198  217 from     0.12920E-01 to     0.14051E-01 ref=     2.4203    
 checkperc> Increasing con cutoff atoms   200  216 from     0.37834E-01 to     0.40895E-01 ref=     2.5567    
 checkperc> Increasing con cutoff atoms   217  218 from     0.67838E-02 to     0.70578E-02 ref=     2.1989    
 checkperc> Increasing con cutoff atoms    69   71 from     0.22101E-03 to     0.22457E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms   110  112 from     0.36532E-02 to     0.38312E-02 ref=     1.3384    
 checkperc> Increasing con cutoff atoms   114  117 from     0.15742E-01 to     0.16420E-01 ref=     2.1586    
 checkperc> Increasing con cutoff atoms   116  119 from     0.34636E-02 to     0.40143E-02 ref=     1.5405    
 checkperc> Increasing con cutoff atoms   116  121 from     0.23507E-01 to     0.25936E-01 ref=     2.1603    
 checkperc> Increasing con cutoff atoms   120  121 from     0.17197E-01 to     0.17444E-01 ref=     1.7617    
 checkperc> Increasing con cutoff atoms   120  122 from     0.22355E-01 to     0.23313E-01 ref=     2.1470    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1440 steps. Energy=    -442.3995425       time=      17.82
 Minus side of path:                    2581 steps. Energy=    -447.2629728       time=      39.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.3995425  1.7386         -440.6609614  6.6020         -447.2629728  84.044  72.971   1.685 129.388
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   119  125 from     0.68733E-01 to     0.70028E-01 ref=     2.5602    
 checkperc> Increasing con cutoff atoms    20   26 from     0.42789E-01 to     0.53289E-01 ref=     4.1555    
 checkperc> Increasing con cutoff atoms    20   27 from     0.69005E-01 to     0.84206E-01 ref=     5.3119    
 checkperc> Increasing con cutoff atoms    20   28 from     0.48012E-01 to     0.69525E-01 ref=     6.2558    
 checkperc> Increasing con cutoff atoms    20   29 from     0.12789     to     0.13927     ref=     5.4879    
 checkperc> Increasing con cutoff atoms    20   30 from     0.13270     to     0.14657     ref=     6.5312    
 checkperc> Increasing con cutoff atoms    20   35 from     0.95855E-01 to     0.96602E-01 ref=     2.8652    
 checkperc> Increasing con cutoff atoms    26   27 from     0.70775E-03 to     0.91842E-03 ref=     1.4034    
 checkperc> Increasing con cutoff atoms    74   79 from     0.75533E-01 to     0.78145E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms   104  107 from     0.37872E-01 to     0.38234E-01 ref=     2.8361    
 checkperc> Increasing con cutoff atoms   105  109 from     0.16971E-01 to     0.17122E-01 ref=     2.1021    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.44185E+06
 decide> The unconnected minima in the chain and their distances are:
     2       43.99     6     5       70.41     1 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    529 fraction=    0.990000 images=     5 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    554 steps, energy/image=    -425.4036713     RMS=.8989796214     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   49.54     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 490 RMS= 0.0556 Dev= 5.29% S= 56.20 time= 51.16
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  28.77

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1266 steps. Energy=    -447.2629728       time=      16.04
 Minus side of path:                    1260 steps. Energy=    -449.7329571       time=      17.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2629728  1.3910         -445.8719438  3.8610         -449.7329571  12.953  10.769  25.518   8.543
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    20   26 from     0.53289E-01 to     0.53523E-01 ref=     4.1555    
 checkperc> Increasing con cutoff atoms    20   27 from     0.84206E-01 to     0.84277E-01 ref=     5.3119    
 checkperc> Increasing con cutoff atoms    20   35 from     0.96602E-01 to     0.96915E-01 ref=     2.8652    
 checkperc> Increasing con cutoff atoms    74   79 from     0.78145E-01 to     0.78855E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms   104  105 from     0.10994E-01 to     0.11024E-01 ref=     2.2508    
 checkperc> Increasing con cutoff atoms   104  107 from     0.38234E-01 to     0.39469E-01 ref=     2.8361    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   124
 intlbfgs> Backtracking      2 steps, current active atoms=   124
 intlbfgs> Backtracking      3 steps, current active atoms=   123
 intlbfgs> Backtracking      4 steps, current active atoms=   121
 intlbfgs> Backtracking      5 steps, current active atoms=   118
 intlbfgs> Backtracking      6 steps, current active atoms=   114
 intlbfgs> Backtracking      7 steps, current active atoms=   119
 intlbfgs> Backtracking      8 steps, current active atoms=   133
 intlbfgs> switch on true potential at step   9472 fraction=    0.990000 images=     9 time=      23.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   9497 steps, energy/image=     7895.648291     RMS=54.08315994     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   86.51     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0907 Dev= 5.69% S= 110.55 time= 137.94
 Following    4 images are candidates for TS:    4    7   10   15  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         48
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 421.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1359 steps. Energy=    -442.6746751       time=      17.79
 Minus side of path:                    1282 steps. Energy=    -440.2086119       time=      15.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.6746751  2.9007         -439.7739283 0.43468         -440.2086119  20.206  19.125   1.991 109.514
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   174  197 from     0.30073E-01 to     0.30329E-01 ref=     2.5415    
 checkperc> Increasing con cutoff atoms   194  197 from     0.77627E-02 to     0.77982E-02 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   194  198 from     0.20185E-01 to     0.20237E-01 ref=     2.5189    
 checkperc> Increasing con cutoff atoms   195  198 from     0.50861E-01 to     0.50971E-01 ref=     2.8911    
 checkperc> Increasing con cutoff atoms   199  200 from     0.19732E-01 to     0.19734E-01 ref=     2.1467    
 checkperc> Increasing con cutoff atoms   114  119 from     0.49869E-01 to     0.49994E-01 ref=     2.5994    
 checkperc> Increasing con cutoff atoms   116  132 from     0.42884E-01 to     0.43621E-01 ref=     2.5697    
 checkperc> Increasing con cutoff atoms   117  118 from     0.11626E-01 to     0.11912E-01 ref=     1.7611    
 checkperc> Increasing con cutoff atoms   121  122 from     0.21285E-01 to     0.21349E-01 ref=     2.1603    
 checkperc> Increasing con cutoff atoms   125  127 from     0.20019E-02 to     0.21516E-02 ref=     1.0938    
 checkperc> Increasing con cutoff atoms   174  197 from     0.30329E-01 to     0.30470E-01 ref=     2.5415    
 checkperc> Increasing con cutoff atoms   194  197 from     0.77982E-02 to     0.78193E-02 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   194  198 from     0.20237E-01 to     0.20250E-01 ref=     2.5189    
 checkperc> Increasing con cutoff atoms   195  198 from     0.50971E-01 to     0.51013E-01 ref=     2.8911    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.34328E+06
 decide> The unconnected minima in the chain and their distances are:
     2       44.13     7     5       63.45     9     8        1.66     1 
 

 tryconnect> Interpolation for minima 2_F and 7_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    484 fraction=    0.990000 images=     4 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    509 steps, energy/image=    -429.1445737     RMS=1.034144633     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   49.48     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0499 Dev= 3.10% S= 54.51 time= 51.04
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         92
 Converged to TS (number of iterations):         75
 DNEB run yielded 2 true transition state(s) time= 104.90

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1475 steps. Energy=    -452.7143081       time=      16.81
 Minus side of path:                    1235 steps. Energy=    -452.2532626       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7143081 0.64886         -452.0654489 0.18781         -452.2532626  21.232  18.674   2.086 104.513
        Known (#2)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    21   26 from     0.39424E-02 to     0.42962E-02 ref=     2.3488    
 checkperc> Increasing con cutoff atoms    21   27 from     0.49311E-02 to     0.56935E-02 ref=     3.6909    
 checkperc> Increasing con cutoff atoms    21   28 from     0.60605E-02 to     0.75275E-02 ref=     4.5049    
 checkperc> Increasing con cutoff atoms    21   29 from     0.38727E-02 to     0.45793E-02 ref=     4.2922    
 checkperc> Increasing con cutoff atoms    21   31 from     0.25565E-02 to     0.29877E-02 ref=     3.8857    
 checkperc> Increasing con cutoff atoms    21   33 from     0.30387E-02 to     0.33452E-02 ref=     2.6547    
 checkperc> Increasing con cutoff atoms    21   35 from     0.14575E-02 to     0.19491E-02 ref=     1.4638    
 checkperc> Increasing con cutoff atoms    26   27 from     0.91842E-03 to     0.11684E-02 ref=     1.4034    
 checkperc> Increasing con cutoff atoms    26   28 from     0.23898E-02 to     0.28206E-02 ref=     2.1592    
 checkperc> Increasing con cutoff atoms    74   78 from     0.20737E-01 to     0.20933E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    98  101 from     0.10997E-01 to     0.12072E-01 ref=     2.0132    
 checkperc> Increasing con cutoff atoms    99  101 from     0.25588E-01 to     0.28310E-01 ref=     2.4276    
 checkperc> Increasing con cutoff atoms   105  108 from     0.13593E-01 to     0.14147E-01 ref=     2.0995    
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1286 steps. Energy=    -449.7329571       time=      13.39
 Minus side of path:                    1321 steps. Energy=    -453.5282100       time=      13.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7329571  1.6689         -448.0640468  5.4642         -453.5282100  30.407  26.487  14.583  14.949
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 9_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=    24
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1839 fraction=    0.990000 images=     9 time=       3.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1864 steps, energy/image=    -36.30059863     RMS=3.821957697     images=  10
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   70.42     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.2245626974E-01
 Double-ended search iterations= 735 RMS= 0.0368 Dev= 6.85% S= 96.41 time= 114.65
 Following    4 images are candidates for TS:    4    9   14   20  
 Converged to TS (number of iterations):         61
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time= 264.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1335 steps. Energy=    -442.1376619       time=      13.95
 Minus side of path:                    1303 steps. Energy=    -441.9915172       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.1376619 0.39128         -441.7463862 0.24513         -441.9915172  20.630  18.794   2.661  81.909
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms   162  169 from     0.77526E-02 to     0.77754E-02 ref=     1.9581    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1352 steps. Energy=    -441.0334044       time=      14.22
 Minus side of path:                    1369 steps. Energy=    -440.0643013       time=      14.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.0334044  1.5976         -439.4358511 0.62845         -440.0643013  32.831  30.393   1.756 124.173
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    14   16 from     0.43117E-02 to     0.43277E-02 ref=     1.4752    
 checkperc> Increasing con cutoff atoms    16   40 from     0.25465E-01 to     0.25781E-01 ref=     3.8732    
 checkperc> Increasing con cutoff atoms   114  115 from     0.16531E-02 to     0.23413E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms   114  118 from     0.12904E-01 to     0.15449E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   119  125 from     0.70028E-01 to     0.74419E-01 ref=     2.5602    
 checkperc> Increasing con cutoff atoms   122  127 from     0.11415E-01 to     0.11596E-01 ref=     2.1591    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16052E-01 to     0.16056E-01 ref=     1.7657    
 checkperc> Increasing con cutoff atoms   126  127 from     0.85382E-02 to     0.91860E-02 ref=     1.7653    
 checkperc> Increasing con cutoff atoms   127  128 from     0.10305E-01 to     0.10533E-01 ref=     2.1281    
 checkperc> Increasing con cutoff atoms   174  197 from     0.30470E-01 to     0.30696E-01 ref=     2.5415    
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1278 steps. Energy=    -440.1846296       time=      13.31
 Minus side of path:                    1373 steps. Energy=    -440.6655694       time=      14.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.1846296 0.64413E-01     -440.1202169 0.54535         -440.6655694  23.649  23.436   2.500  87.210
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms   114  117 from     0.16420E-01 to     0.16806E-01 ref=     2.1586    
 checkperc> Increasing con cutoff atoms   114  119 from     0.49994E-01 to     0.55055E-01 ref=     2.5994    
 checkperc> Increasing con cutoff atoms   117  118 from     0.11912E-01 to     0.12019E-01 ref=     1.7611    
 checkperc> Increasing con cutoff atoms   120  121 from     0.17444E-01 to     0.18600E-01 ref=     1.7617    
 checkperc> Increasing con cutoff atoms   120  122 from     0.23313E-01 to     0.24135E-01 ref=     2.1470    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16056E-01 to     0.16485E-01 ref=     1.7657    
 checkperc> Increasing con cutoff atoms   190  191 from     0.37636E-02 to     0.38315E-02 ref=     2.1606    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16485E-01 to     0.16618E-01 ref=     1.7657    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   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=    -437.5060992     RMS=1.795517280     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   10.33     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.1089 Dev= 1.56% S= 1.79 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1271 steps. Energy=    -442.2167611       time=      13.07
 Minus side of path:                    1300 steps. Energy=    -442.6746751       time=      13.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.2167611 0.57893         -441.6378285  1.0368         -442.6746751   2.112   1.662 138.613   1.573
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      5 missing connections, weight=    0.17258E+06
 decide> The unconnected minima in the chain and their distances are:
    10       33.61    11     5        2.06    13    13       41.76    15    15       39.40    17    16        3.53     9 
 

 tryconnect> Interpolation for minima 10_F and 11_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=    42
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    287 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    312 steps, energy/image=    -439.8174274     RMS=1.584751208     images=   4
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   39.79     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0824 Dev= 0.61% S= 35.49 time= 31.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.10

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1270 steps. Energy=    -452.2532626       time=      13.24
 Minus side of path:                    1678 steps. Energy=    -453.5282100       time=      20.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2532626 0.56579         -451.6874684  1.8407         -453.5282100  36.846  33.670   1.793 121.613
        Known (#10)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 5_F 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     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -437.9514942     RMS=.2103507981     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   2.665     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0778 Dev= 1.48% S= 2.18 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=  20.26

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1209 steps. Energy=    -442.3995425       time=      12.43
 Minus side of path:                    1297 steps. Energy=    -441.9915172       time=      14.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.3995425 0.89441         -441.5051341 0.48638         -441.9915172   2.311   2.061  41.926   5.200
        Known (#5)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 13_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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    528 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    553 steps, energy/image=    -408.1365905     RMS=.7998500273     images=   6
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     13    15 dist=   43.42     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0508 Dev= 2.34% S= 51.71 time= 44.46
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 124.44

 tryconnect> Interpolation for minima 15_U and 17_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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    209 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    234 steps, energy/image=    -428.9538639     RMS=.6322129271     images=   4
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     15    17 dist=   41.13     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0401 Dev= 1.23% S= 41.87 time= 37.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.69

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1628 steps. Energy=    -440.0643013       time=      18.58
 Minus side of path:                    1323 steps. Energy=    -440.6885283       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.0643013 0.74037         -439.3239285  1.3646         -440.6885283  45.725  34.123   2.431  89.659
        Known (#15)                                             *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms   119  122 from     0.46343E-02 to     0.50256E-02 ref=     1.5381    
 checkperc> Increasing con cutoff atoms   119  125 from     0.74419E-01 to     0.76683E-01 ref=     2.5602    
 checkperc> Increasing con cutoff atoms   122  127 from     0.11596E-01 to     0.12995E-01 ref=     2.1591    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16618E-01 to     0.17398E-01 ref=     1.7657    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 16_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=   218
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -435.6567793     RMS=.1475864953     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      9    16 dist=   4.954     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0575 Dev= 0.47% S= 3.54 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  21.18

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1290 steps. Energy=    -440.1846296       time=      13.59
 Minus side of path:                    1281 steps. Energy=    -440.2086119       time=      13.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.1846296 0.15788         -440.0267480 0.18186         -440.2086119   3.748   3.533   6.309  34.553
        Known (#16)                                             Known (#9)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     74527.    
 decide> The unconnected minima in the chain and their distances are:
    12       41.89    15    18        9.18    17 
 

 tryconnect> Interpolation for minima 12_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=    13
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    442 fraction=    0.990000 images=     4 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    467 steps, energy/image=    -219.1183082     RMS=17.84895739     images=   5
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     12    15 dist=   46.65     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.1081 Dev= 2.39% S= 50.95 time= 43.98
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time= 100.57

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1383 steps. Energy=    -440.6952411       time=      18.09
 Minus side of path:                    1570 steps. Energy=    -442.3835393       time=      22.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.6952411 0.14467         -440.5505686  1.8330         -442.3835393  49.946  44.396   1.817 119.980
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    14   16 from     0.43277E-02 to     0.43310E-02 ref=     1.4752    
 checkperc> Increasing con cutoff atoms    16   40 from     0.25781E-01 to     0.26779E-01 ref=     3.8732    
 checkperc> Increasing con cutoff atoms    24   28 from     0.44776E-02 to     0.49847E-02 ref=     2.8926    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.84527E-02 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.15174E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   125  126 from     0.62116E-03 to     0.66753E-03 ref=     1.0946    
 checkperc> Increasing con cutoff atoms   127  128 from     0.10533E-01 to     0.10587E-01 ref=     2.1281    
 checkperc> Increasing con cutoff atoms    22   31 from     0.29028E-02 to     0.30099E-02 ref=     4.6346    
 checkperc> Increasing con cutoff atoms    22   32 from     0.33355E-02 to     0.35480E-02 ref=     5.6549    
 checkperc> Increasing con cutoff atoms    23   31 from     0.35865E-02 to     0.39345E-02 ref=     5.7135    
 checkperc> Increasing con cutoff atoms    23   32 from     0.34732E-02 to     0.39623E-02 ref=     6.7254    
 checkperc> Increasing con cutoff atoms    27   30 from     0.12366E-02 to     0.12963E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    30   31 from     0.33092E-02 to     0.41776E-02 ref=     2.1604    
 checkperc> Increasing con cutoff atoms    30   32 from     0.44681E-02 to     0.58367E-02 ref=     2.4833    
 checkperc> Increasing con cutoff atoms    30   33 from     0.30544E-02 to     0.35035E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    30   34 from     0.36342E-02 to     0.43172E-02 ref=     4.3078    
 checkperc> Increasing con cutoff atoms    31   33 from     0.64126E-03 to     0.74063E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    74   79 from     0.78855E-01 to     0.85786E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.24821E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    77   79 from     0.89170E-01 to     0.98586E-01 ref=     2.9056    
 checkperc> Increasing con cutoff atoms    92   94 from     0.98262E-01 to     0.99110E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms    95  102 from     0.29689E-01 to     0.34970E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    97   98 from     0.10277E-01 to     0.13369E-01 ref=     2.1516    
 checkperc> Increasing con cutoff atoms    98  102 from     0.94691E-02 to     0.10597E-01 ref=     2.0338    
 checkperc> Increasing con cutoff atoms   108  110 from     0.15206E-01 to     0.16265E-01 ref=     2.1306    
 checkperc> Increasing con cutoff atoms   120  121 from     0.18600E-01 to     0.18761E-01 ref=     1.7617    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 17_S and 18_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=   204
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -436.2424572     RMS=.3318824041E-01 images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     17    18 dist=   9.313     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0621 Dev= 0.14% S= 9.18 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  28.70

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1293 steps. Energy=    -440.6655694       time=      14.41
 Minus side of path:                    1310 steps. Energy=    -440.6885283       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.6655694 0.67141E-02     -440.6588553 0.29673E-01     -440.6885283   9.328   9.180   1.809 120.491
        Known (#17)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     33902.    
 decide> The unconnected minima in the chain and their distances are:
     6       29.98    20    19       19.00    14 
 

 tryconnect> Interpolation for minima 6_F and 20_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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    235 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    260 steps, energy/image=    -430.2955959     RMS=1.694599634     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      6    20 dist=   39.79     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 385 RMS= 0.0436 Dev= 0.50% S= 31.46 time= 31.69
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  31.28

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1273 steps. Energy=    -443.0422093       time=      13.63
 Minus side of path:                    1432 steps. Energy=    -445.7508907       time=      15.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.0422093 0.63990E-01     -442.9782198  2.7727         -445.7508907  25.753  24.425   3.129  69.672
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms    74   79 from     0.85786E-01 to     0.85938E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms    76   89 from     0.24821E-01 to     0.24843E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    77   79 from     0.98586E-01 to     0.98743E-01 ref=     2.9056    
 checkperc> Increasing con cutoff atoms    95  102 from     0.34970E-01 to     0.35058E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    97   98 from     0.13369E-01 to     0.13396E-01 ref=     2.1516    
 checkperc> Increasing con cutoff atoms    98  102 from     0.10597E-01 to     0.10611E-01 ref=     2.0338    
 checkperc> Increasing con cutoff atoms   120  121 from     0.18761E-01 to     0.18764E-01 ref=     1.7617    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17298E-02 to     0.18071E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    28   29 from     0.34227E-02 to     0.34875E-02 ref=     2.1644    
 checkperc> Increasing con cutoff atoms    28   30 from     0.55705E-02 to     0.67450E-02 ref=     2.4997    
 checkperc> Increasing con cutoff atoms   105  109 from     0.17122E-01 to     0.18029E-01 ref=     2.1021    
 checkperc> Increasing con cutoff atoms   108  110 from     0.16265E-01 to     0.19395E-01 ref=     2.1306    
 checkperc> Increasing con cutoff atoms   116  132 from     0.43621E-01 to     0.44361E-01 ref=     2.5697    
 checkperc> Increasing con cutoff atoms   120  121 from     0.18764E-01 to     0.18786E-01 ref=     1.7617    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 14_S and 19_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -419.7471745     RMS=7.462950379     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     14    19 dist=   23.27     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1455 Dev= 0.31% S= 19.14 time= 9.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  74.71

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1293 steps. Energy=    -441.3323060       time=      13.69
 Minus side of path:                    1327 steps. Energy=    -441.1441758       time=      15.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.3323060 0.30315         -441.0291558 0.11502         -441.1441758  16.700  15.354   2.585  84.339
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 checkperc> Increasing con cutoff atoms    14   16 from     0.43310E-02 to     0.43386E-02 ref=     1.4752    
 checkperc> Increasing con cutoff atoms    27   30 from     0.12963E-02 to     0.13377E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms   162  169 from     0.77754E-02 to     0.78418E-02 ref=     1.9581    
 checkperc> Increasing con cutoff atoms   125  126 from     0.66753E-03 to     0.74027E-03 ref=     1.0946    
 checkperc> Increasing con cutoff atoms   127  128 from     0.10587E-01 to     0.10938E-01 ref=     2.1281    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 24 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      3 missing connections, weight=     18923.    
 decide> The unconnected minima in the chain and their distances are:
     6       17.26    22    21        1.89    20    19       19.00    14 
 

 tryconnect> Interpolation for minima 6_F and 22_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -426.3433898     RMS=9.093780713     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      6    22 dist=   21.79     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.0377 Dev= 1.04% S= 17.47 time= 9.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  35.15

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1422 steps. Energy=    -447.2629728       time=      18.69
 Minus side of path:                    1230 steps. Energy=    -445.7508907       time=      15.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2629728  1.5275         -445.7355130 0.15378E-01     -445.7508907  20.255  17.263   2.530  86.165
        Known (#6)                                              Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> Interpolation for minima 20_U and 21_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=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -437.9477796     RMS=.3213646124E-01 images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     20    21 dist=   2.406     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0843 Dev= 0.90% S= 2.00 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  20.14

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1253 steps. Energy=    -443.0422093       time=      13.13
 Minus side of path:                    1292 steps. Energy=    -442.3835393       time=      13.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.0422093 0.99282         -442.0493911 0.33415         -442.3835393   2.156   1.886  55.391   3.936
        Known (#21)                                             Known (#20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> Interpolation for minima 14_S and 19_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=    15 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -427.6706084     RMS=2.372309872     images=  15
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     14    19 dist=   27.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4901922056E-01
 Double-ended search iterations= 805 RMS= 0.0108 Dev= 0.96% S= 21.13 time= 138.50
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  69.42
 isnewts> transition state is the same as number       18 energy=     -441.0291558151
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1276 steps. Energy=    -441.3323060       time=      14.22
 Minus side of path:                    1300 steps. Energy=    -441.1441758       time=      14.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.3323060 0.30315         -441.0291558 0.11502         -441.1441758  16.700  15.354   2.584  84.365
        Known (#23)                                             Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     17012.    
 decide> The unconnected minima in the chain and their distances are:
    19       24.73    24    24       12.25    14 
 

 tryconnect> Interpolation for minima 19_F and 24_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    184 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    209 steps, energy/image=    -367.8308065     RMS=18.93680706     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     19    24 dist=   30.92     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0162 Dev= 0.41% S= 25.16 time= 21.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  62.21
 isnewts> transition state is the same as number       18 energy=     -441.0291558128
 tryconnect> Will not repeat search for TS      1 same as TS     18

 tryconnect> Interpolation for minima 14_S and 24_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=   169
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -422.1722270     RMS=10.52361393     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     14    24 dist=   17.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.0157 Dev= 0.28% S= 12.28 time= 6.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  30.40

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1288 steps. Energy=    -441.0334044       time=      14.26
 Minus side of path:                    1290 steps. Energy=    -441.1441758       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.0334044 0.17470E-01     -441.0159339 0.12824         -441.1441758  12.650  12.251   1.988 109.664
        Known (#14)                                             Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     21940.    
 decide> The unconnected minima in the chain and their distances are:
    19       27.97    23 
 

 tryconnect> Interpolation for minima 19_F and 23_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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    179 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    204 steps, energy/image=    -408.3385722     RMS=6.394122281     images=   4
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     19    23 dist=   35.07     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0176 Dev= 0.80% S= 28.75 time= 25.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  22.34

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1493 steps. Energy=    -441.3323060       time=      17.40
 Minus side of path:                    1305 steps. Energy=    -440.6952411       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.3323060 0.66240         -440.6699021 0.25339E-01     -440.6952411  29.072  27.973   1.780 122.505
        Known (#23)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -442.2167612 0.57893        -441.6378285  1.0368        -442.6746751   2.112   1.662 138.613   1.573
   4     -442.6746751  2.9007        -439.7739283 0.43468        -440.2086119  20.206  19.125   1.991 109.514
  14     -440.2086119 0.18186        -440.0267480 0.15788        -440.1846296   3.748   3.533   6.309  34.553
   9     -440.1846296 0.64413E-01    -440.1202169 0.54535        -440.6655694  23.649  23.436   2.500  87.210
  16     -440.6655694 0.67141E-02    -440.6588553 0.29673E-01    -440.6885283   9.328   9.180   1.809 120.491
  13     -440.6885283  1.3646        -439.3239285 0.74037        -440.0643013  45.725  34.123   2.431  89.659
   8     -440.0643013 0.62845        -439.4358511  1.5976        -441.0334044  32.831  30.393   1.756 124.173
  22     -441.0334044 0.17470E-01    -441.0159339 0.12824        -441.1441758  12.650  12.251   1.988 109.664
  18     -441.1441758 0.11502        -441.0291558 0.30315        -441.3323060  16.700  15.354   2.585  84.339
  23     -441.3323060 0.66240        -440.6699021 0.25339E-01    -440.6952411  29.072  27.973   1.780 122.505
  15     -440.6952411 0.14467        -440.5505686  1.8330        -442.3835393  49.946  44.396   1.817 119.980
  20     -442.3835393 0.33415        -442.0493911 0.99282        -443.0422093   2.156   1.886  55.391   3.936
  17     -443.0422093 0.63990E-01    -442.9782198  2.7727        -445.7508907  25.753  24.425   3.129  69.672
  19     -445.7508907 0.15378E-01    -445.7355130  1.5275        -447.2629728  20.255  17.263   2.530  86.165
   3     -447.2629728  1.3910        -445.8719438  3.8610        -449.7329571  12.953  10.769  25.518   8.543
   6     -449.7329571  1.6689        -448.0640468  5.4642        -453.5282100  30.407  26.487  14.583  14.949
  11     -453.5282100  1.8407        -451.6874684 0.56579        -452.2532626  36.846  33.670   1.793 121.613
   5     -452.2532626 0.18781        -452.0654489 0.64886        -452.7143081  21.232  18.674   2.086 104.513

 Number of TS in the path       =     18
 Number of cycles               =      9

 Elapsed time=                              3503.02
 OPTIM> # of energy calls=                         42 time=           0.31 %=  0.0
 OPTIM> # of energy+gradient calls=            230705 time=        1707.67 %= 48.7
 OPTIM> # of energy+gradient+Hessian calls=      2976 time=         855.17 %= 24.4
