
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

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

| Run on 05/27/2012 at 22:12:59
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 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=    17
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>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -530.0753328     RMS force=    0.7898222183E-06
 OPTIM> Final energy  =    -538.2010919     RMS force=    0.8815907216E-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      102.3068894    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28606.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.48     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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    70
 intlbfgs> Backtracking      2 steps, current active atoms=    88
 intlbfgs> Backtracking      3 steps, current active atoms=    88
 intlbfgs> switch on true potential at step   1914 fraction=    0.990000 images=     4 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1939 steps, energy/image=    -502.1894004     RMS=2.761158673     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.36     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 420 RMS= 0.2333 Dev= 5.04% S= 45.14 time= 10.78
 Following    3 images are candidates for TS:    5    9   11  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         51
 DNEB run yielded 3 true transition state(s) time=  21.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     650 steps. Energy=    -530.9295384       time=       1.71
 Minus side of path:                     615 steps. Energy=    -529.9321076       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9295384  1.2682         -529.6613765 0.27073         -529.9321076   5.656   5.448  10.567  10.126
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.14268E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.17760E-01 ref=     4.8155    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     615 steps. Energy=    -531.1867402       time=       1.61
 Minus side of path:                     617 steps. Energy=    -530.9940060       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1867402 0.29513         -530.8916064 0.10240         -530.9940060   6.373   6.197   6.494  16.478
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     1    8 from     0.14268E-01 to     0.14333E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     3    8 from     0.11539E-01 to     0.11664E-01 ref=     3.3626    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10213E-01 to     0.10290E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms     5   11 from     0.17769E-01 to     0.18045E-01 ref=     2.5525    
 checkperc> Increasing con cutoff atoms    12   17 from     0.28060E-01 to     0.28331E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12229     to     0.12444     ref=     2.2529    
 checkperc> Increasing con cutoff atoms    36   41 from     0.10827     to     0.10856     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    59   60 from     0.20243E-02 to     0.29737E-02 ref=     1.0897    
 checkperc> Increasing con cutoff atoms    72   74 from     0.66311E-02 to     0.70239E-02 ref=     1.4727    
 checkperc> Increasing con cutoff atoms    88   91 from     0.14154E-01 to     0.20438E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    90   92 from     0.43009E-03 to     0.23280E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    92   93 from     0.16632E-01 to     0.19206E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms    93  102 from     0.47249E-02 to     0.47843E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms   103  104 from     0.13392E-02 to     0.23914E-02 ref=     1.0822    
 checkperc> Increasing con cutoff atoms   105  106 from     0.13203E-02 to     0.13738E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms     5    6 from     0.69247E-03 to     0.69515E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10290E-01 to     0.10374E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms     5   10 from     0.88914E-02 to     0.91499E-02 ref=     2.4459    
 checkperc> Increasing con cutoff atoms     5   11 from     0.18045E-01 to     0.19240E-01 ref=     2.5525    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.49594E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    72   84 from     0.51715E-01 to     0.53120E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    74   86 from     0.25633E-01 to     0.29980E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.53151E-01 to     0.61280E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    84   87 from     0.11952E-01 to     0.14431E-01 ref=     2.0116    
 checkperc> Increasing con cutoff atoms    85   88 from     0.79681E-01 to     0.87286E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.15070E-01 to     0.22466E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   91 from     0.20438E-01 to     0.36603E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    88   93 from     0.41111E-01 to     0.44534E-01 ref=     2.5966    
 checkperc> Increasing con cutoff atoms    88   98 from     0.94150E-01 to     0.10801     ref=     5.2082    
 checkperc> Increasing con cutoff atoms    88   99 from     0.10742     to     0.11845     ref=     6.5291    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.25110     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    90   93 from     0.46976E-02 to     0.49385E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    90   97 from     0.12638E-01 to     0.13970E-01 ref=     4.7038    
 checkperc> Increasing con cutoff atoms    90   98 from     0.10305E-01 to     0.10879E-01 ref=     4.3483    
 checkperc> Increasing con cutoff atoms    90  102 from     0.22069E-01 to     0.23942E-01 ref=     4.7123    
 checkperc> Increasing con cutoff atoms    91   93 from     0.10189E-01 to     0.19039E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.17760E-01 to     0.24623E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.21665E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13111E-02 to     0.13501E-02 ref=     1.4096    
 checkperc> Increasing con cutoff atoms    93   96 from     0.44620E-02 to     0.53611E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    93   98 from     0.63183E-02 to     0.72439E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    93  102 from     0.47843E-02 to     0.63273E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms    94  101 from     0.42589E-02 to     0.52454E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  103 from     0.21979E-02 to     0.36197E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.35908E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28810E-02 to     0.31564E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95  101 from     0.44339E-02 to     0.45973E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22376E-02 to     0.33574E-02 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.40442E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    98  104 from     0.52649E-02 to     0.71003E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    99  104 from     0.11967E-01 to     0.15391E-01 ref=     4.5628    
 checkperc> Increasing con cutoff atoms   101  104 from     0.67225E-02 to     0.88069E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   103  104 from     0.23914E-02 to     0.24317E-02 ref=     1.0822    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     658 steps. Energy=    -531.7107915       time=       1.71
 Minus side of path:                     652 steps. Energy=    -531.5023667       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7107915  3.3373         -528.3735135  3.1289         -531.5023667  20.057  17.936   5.342  20.029
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     5    6 from     0.69515E-03 to     0.70955E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    85   88 from     0.87286E-01 to     0.87472E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.22466E-01 to     0.22747E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   91 from     0.36603E-01 to     0.36611E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    88   93 from     0.44534E-01 to     0.44987E-01 ref=     2.5966    
 checkperc> Increasing con cutoff atoms    88   98 from     0.10801     to     0.10855     ref=     5.2082    
 checkperc> Increasing con cutoff atoms    88   99 from     0.11845     to     0.11906     ref=     6.5291    
 checkperc> Increasing con cutoff atoms    88  100 from     0.25110     to     0.25234     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    90   93 from     0.49385E-02 to     0.49408E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    90   97 from     0.13970E-01 to     0.14121E-01 ref=     4.7038    
 checkperc> Increasing con cutoff atoms    90  102 from     0.23942E-01 to     0.24035E-01 ref=     4.7123    
 checkperc> Increasing con cutoff atoms    91   93 from     0.19039E-01 to     0.19296E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.24623E-01 to     0.24927E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.21665E-01 to     0.21928E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms    93   96 from     0.53611E-02 to     0.53742E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    94  101 from     0.52454E-02 to     0.53058E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  103 from     0.36197E-02 to     0.36505E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    95   98 from     0.31564E-02 to     0.31656E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95  101 from     0.45973E-02 to     0.46541E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    96  101 from     0.33574E-02 to     0.33831E-02 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    99  104 from     0.15391E-01 to     0.15433E-01 ref=     4.5628    
 checkperc> Increasing con cutoff atoms    74   85 from     0.19505E-01 to     0.20616E-01 ref=     2.4165    
 checkperc> Increasing con cutoff atoms    94   95 from     0.90299E-03 to     0.91202E-03 ref=     1.0825    
 checkperc> Increasing con cutoff atoms    95   96 from     0.35908E-02 to     0.37731E-02 ref=     2.1629    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     18518.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.97     7     8       25.76     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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -521.6954131     RMS=.8289002586     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   16.17     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.4314 Dev= 1.18% S= 12.63 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     624 steps. Energy=    -530.7278099       time=       1.65
 Minus side of path:                     668 steps. Energy=    -531.5023667       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7278099  1.0854         -529.6424507  1.8599         -531.5023667  14.967  13.412   6.217  17.210
        *NEW* (Placed in 9)                                     Known (#8)
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.20457E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.22159E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms    74   85 from     0.20616E-01 to     0.23713E-01 ref=     2.4165    
 checkperc> Increasing con cutoff atoms    89   92 from     0.13232     to     0.15327     ref=     2.4716    
 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=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    271 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    296 steps, energy/image=    -508.5565402     RMS=1.699245165     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   32.75     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1453 Dev= 3.14% S= 37.99 time= 5.96
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  15.05

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     648 steps. Energy=    -531.0934807       time=       1.80
 Minus side of path:                     643 steps. Energy=    -530.0753328       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  1.3521         -529.7413981 0.33393         -530.0753328   5.820   5.530  10.651  10.046
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     638 steps. Energy=    -530.6152809       time=       1.92
 Minus side of path:                     641 steps. Energy=    -531.6522941       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6152809 0.41618         -530.1990984  1.4532         -531.6522941  13.260  11.897   6.134  17.443
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    36   41 from     0.10856     to     0.11181     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.30371E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    88   92 from     0.90205E-02 to     0.12265E-01 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    91   98 from     0.24927E-01 to     0.25486E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.21928E-01 to     0.27319E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms    93  100 from     0.18534E-01 to     0.18780E-01 ref=     4.6440    
 checkperc> Increasing con cutoff atoms    94   98 from     0.25026E-02 to     0.26356E-02 ref=     2.4438    
 checkperc> Increasing con cutoff atoms    94   99 from     0.75650E-02 to     0.87430E-02 ref=     3.6872    
 checkperc> Increasing con cutoff atoms    95   99 from     0.10642E-01 to     0.10675E-01 ref=     4.5638    
 checkperc> Increasing con cutoff atoms    96   99 from     0.97173E-02 to     0.10095E-01 ref=     2.4048    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     15556.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48     6     6        6.80     7     8       22.73    11    12       11.41    10 
 

 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -519.4807332     RMS=1.195983963     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   20.79     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.2855 Dev= 0.88% S= 16.35 time= 2.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  15.98

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     620 steps. Energy=    -531.8254993       time=       1.64
 Minus side of path:                     651 steps. Energy=    -531.7492205       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8254993 0.33296         -531.4925382 0.25668         -531.7492205   6.035   5.614   7.382  14.496
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.41997E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    90   92 from     0.23280E-02 to     0.23717E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    90   94 from     0.13147E-01 to     0.13859E-01 ref=     2.5381    
 checkperc> Increasing con cutoff atoms    90   95 from     0.26549E-01 to     0.27134E-01 ref=     2.7329    
 checkperc> Increasing con cutoff atoms    90   96 from     0.90399E-02 to     0.11118E-01 ref=     3.8362    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13501E-02 to     0.15194E-02 ref=     1.4096    
 checkperc> Increasing con cutoff atoms    94   95 from     0.91202E-03 to     0.22988E-02 ref=     1.0825    
 checkperc> Increasing con cutoff atoms    95   96 from     0.37731E-02 to     0.69796E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   97 from     0.86708E-02 to     0.10158E-01 ref=     2.4923    
 checkperc> Increasing con cutoff atoms    95   98 from     0.31656E-02 to     0.56854E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    40   45 from     0.41997E-01 to     0.42672E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    72   74 from     0.70239E-02 to     0.76393E-02 ref=     1.4727    
 checkperc> Increasing con cutoff atoms    90   92 from     0.23717E-02 to     0.24140E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    90   94 from     0.13859E-01 to     0.14332E-01 ref=     2.5381    
 checkperc> Increasing con cutoff atoms    90   95 from     0.27134E-01 to     0.27626E-01 ref=     2.7329    
 checkperc> Increasing con cutoff atoms    90   96 from     0.11118E-01 to     0.11586E-01 ref=     3.8362    
 checkperc> Increasing con cutoff atoms    92   93 from     0.19206E-01 to     0.19368E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms    94   95 from     0.22988E-02 to     0.28616E-02 ref=     1.0825    
 checkperc> Increasing con cutoff atoms    95   96 from     0.69796E-02 to     0.75750E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   97 from     0.10158E-01 to     0.10408E-01 ref=     2.4923    
 checkperc> Increasing con cutoff atoms    95   98 from     0.56854E-02 to     0.63652E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95  101 from     0.46541E-02 to     0.49114E-02 ref=     3.9008    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U 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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -525.4948280     RMS=.2895173842     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   9.634     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8516 Dev= 2.48% S= 8.87 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.97

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     621 steps. Energy=    -530.9940060       time=       1.64
 Minus side of path:                     645 steps. Energy=    -531.2972231       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9940060 0.23734         -530.7566683 0.54055         -531.2972231   7.423   5.870  26.139   4.094
        Known (#6)                                              *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    85   88 from     0.87472E-01 to     0.87587E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.22747E-01 to     0.22823E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   91 from     0.36611E-01 to     0.36612E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    90   97 from     0.14121E-01 to     0.14122E-01 ref=     4.7038    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U 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=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    131 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    156 steps, energy/image=    -435.8788000     RMS=28.49693652     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   29.46     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.7871 Dev= 2.33% S= 25.74 time= 4.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     770 steps. Energy=    -531.5023667       time=       2.18
 Minus side of path:                     700 steps. Energy=    -530.9295384       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5023667  2.2200         -529.2823479  1.6472         -530.9295384  24.437  22.104   3.201  33.426
        Known (#8)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 10_S 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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    177 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    202 steps, energy/image=    -518.3094043     RMS=1.480722600     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   16.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3142 Dev= 2.07% S= 17.02 time= 1.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   8.34

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     875 steps. Energy=    -531.0934807       time=       2.77
 Minus side of path:                     698 steps. Energy=    -531.1718850       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  2.3156         -528.7778321  2.3941         -531.1718850  16.846  10.637  13.221   8.093
        Known (#10)                                             *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    93   95 from     0.28886E-02 to     0.41789E-02 ref=     2.1639    
 checkperc> Increasing con cutoff atoms    95  103 from     0.25494E-02 to     0.39723E-02 ref=     3.4197    
 checkperc> Increasing con cutoff atoms    95  104 from     0.46568E-02 to     0.52139E-02 ref=     4.3153    
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     1831.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.16    15    15        2.31     7    16        5.89    11    12        6.04    17 
 

 tryconnect> Interpolation for minima 2_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -521.5376340     RMS=1.411625244     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   16.06     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 4.5170 Dev= 0.65% S= 12.87 time= 1.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  10.89

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     621 steps. Energy=    -535.4436972       time=       1.53
 Minus side of path:                     625 steps. Energy=    -537.5641861       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4436972  2.1294         -533.3143015  4.2499         -537.5641861  17.117  14.242   7.330  14.598
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms     2    8 from     0.29496E-01 to     0.29933E-01 ref=     2.7046    
 checkperc> Increasing con cutoff atoms     7    8 from     0.75213E-02 to     0.83718E-02 ref=     2.1365    
 checkperc> Increasing con cutoff atoms    65   68 from     0.49526E-02 to     0.49664E-02 ref=     2.0074    
 checkperc> Increasing con cutoff atoms    67   69 from     0.38619E-02 to     0.39398E-02 ref=     1.0132    
 checkperc> Increasing con cutoff atoms    68   69 from     0.72293E-02 to     0.72356E-02 ref=     1.7592    
 checkperc> Increasing con cutoff atoms    72   84 from     0.53120E-01 to     0.57998E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    88  107 from     0.20583E-01 to     0.21342E-01 ref=     2.4161    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17270E-02 to     0.17301E-02 ref=     1.0797    
 checkperc> Increasing con cutoff atoms     2    6 from     0.20457E-01 to     0.22780E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     2    8 from     0.29933E-01 to     0.37877E-01 ref=     2.7046    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.24238E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.23639E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.22159E-01 to     0.29095E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms    68   69 from     0.72356E-02 to     0.72505E-02 ref=     1.7592    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U 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=   105
 intlbfgs> Freezing     92 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=    -526.2818461     RMS=.1245937825     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      7    15 dist=   2.737     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0942 Dev= 1.78% S= 2.35 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  16.00

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     620 steps. Energy=    -531.7107915       time=       1.55
 Minus side of path:                     616 steps. Energy=    -531.8714460       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7107915 0.13867         -531.5721165 0.29933         -531.8714460   6.617   6.450   6.867  15.581
        Known (#7)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_U 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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -525.1035422     RMS=.1681887281     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     11    16 dist=   7.341     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4523 Dev= 1.34% S= 6.76 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.82

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     680 steps. Energy=    -530.9295384       time=       1.74
 Minus side of path:                     645 steps. Energy=    -530.6152809       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9295384 0.47440         -530.4551369 0.16014         -530.6152809   7.195   5.895  24.453   4.376
        Known (#16)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 17_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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -523.6406897     RMS=1.482715514     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     12    17 dist=   8.590     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4799 Dev= 2.35% S= 7.99 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.84

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     630 steps. Energy=    -531.6522941       time=       1.61
 Minus side of path:                     624 steps. Energy=    -531.6522941       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6522941  3.6111         -528.0412332  3.6111         -531.6522941   7.585   3.108  53.277   2.008
        Known (#12)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1838.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.17    20    12        6.04    17 
 

 tryconnect> Interpolation for minima 2_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -520.4984860     RMS=2.557128401     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      2    20 dist=   13.88     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.3310 Dev= 1.07% S= 12.78 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   8.18
 isnewts> transition state is the same as number        4 energy=     -529.6424507027
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -530.7278099       time=       1.53
 Minus side of path:                     674 steps. Energy=    -531.5023667       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7278099  1.0854         -529.6424507  1.8599         -531.5023667  14.967  13.412   6.217  17.210
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 17_S 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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -525.2697207     RMS=2.816387069     images=  15
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     12    17 dist=   10.52     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.4596 Dev= 4.81% S= 9.25 time= 37.51
 Following    2 images are candidates for TS:   12   21  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   5.07
 isnewts> transition state is the same as number       14 energy=     -528.0412332204
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     631 steps. Energy=    -531.6522941       time=       1.55
 Minus side of path:                     636 steps. Energy=    -531.6522941       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6522941  3.6111         -528.0412332  3.6111         -531.6522941   7.585   3.110  53.142   2.013
        Known (#12)                                             Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     647 steps. Energy=    -531.1718850       time=       1.59
 Minus side of path:                     637 steps. Energy=    -531.1221625       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1718850  8.3203         -522.8515854  8.2706         -531.1221625   7.920   2.840  48.369   2.212
        Known (#17)                                             *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    93   95 from     0.41789E-02 to     0.43996E-02 ref=     2.1639    
 checkperc> Increasing con cutoff atoms    95  103 from     0.39723E-02 to     0.41464E-02 ref=     3.4197    
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     2521.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.83     5    15        2.31     7    12        7.20    21 
 

 tryconnect> Interpolation for minima 2_F 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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    301 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    326 steps, energy/image=    -521.3445800     RMS=1.213085017     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   16.60     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 10.0935 Dev= 1.75% S= 16.00 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.72
 isnewts> transition state is the same as number        8 energy=     -530.7566683318
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     606 steps. Energy=    -530.9940060       time=       1.56
 Minus side of path:                     666 steps. Energy=    -531.2972231       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9940060 0.23734         -530.7566683 0.54055         -531.2972231   7.424   5.873  25.890   4.133
        Known (#6)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U and 15_U 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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.0115458     RMS=.5934209910     images=  14
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      7    15 dist=   10.46     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0013 Dev= 3.81% S= 2.57 time= 37.91
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:   23  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   1.50

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     624 steps. Energy=    -531.7107915       time=       1.55
 Minus side of path:                     546 steps. Energy=    -531.2972231       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7107915 0.41360         -531.2971872 0.35942E-04     -531.2972231   2.321   2.308  27.833   3.844
        Known (#7)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 21_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     47 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     72 steps, energy/image=    -523.8522410     RMS=.5596271586     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     12    21 dist=   9.019     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3313 Dev= 1.50% S= 8.67 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.42
 isnewts> transition state is the same as number       14 energy=     -528.0412332204
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     3393.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.97     7    12        7.20    21 
 

 tryconnect> Interpolation for minima 2_F and 7_U 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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    104 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -514.8591247     RMS=1.649813953     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   24.67     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.3303 Dev= 4.48% S= 17.48 time= 37.77
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.68

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     635 steps. Energy=    -530.9684559       time=       1.56
 Minus side of path:                     586 steps. Energy=    -533.5400126       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9684559  1.3427         -529.6257443  3.9143         -533.5400126  13.387   7.847   3.163  33.829
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms     4    5 from     0.63827E-02 to     0.10866E-01 ref=     2.0629    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34742E-02 to     0.76286E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms     9   10 from     0.49838E-02 to     0.52457E-02 ref=     2.2523    
 checkperc> Increasing con cutoff atoms    89   92 from     0.15327     to     0.16213     ref=     2.4716    
 checkperc> Increasing con cutoff atoms     2    4 from     0.48622E-02 to     0.56307E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms    10   16 from     0.11006     to     0.11380     ref=     2.6973    
 checkperc> Increasing con cutoff atoms    88   90 from     0.45750E-02 to     0.74867E-02 ref=     1.5411    
 checkperc> Increasing con cutoff atoms    88  106 from     0.19578E-01 to     0.25262E-01 ref=     2.4212    
 checkperc> Increasing con cutoff atoms    89   92 from     0.16213     to     0.18819     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    89  105 from     0.18053E-01 to     0.34328E-01 ref=     2.1206    
 checkperc> Increasing con cutoff atoms    90  105 from     0.40654E-01 to     0.66136E-01 ref=     2.5621    
 checkperc> Increasing con cutoff atoms    91   92 from     0.80774E-02 to     0.11186E-01 ref=     1.7513    
 checkperc> Increasing con cutoff atoms    93   94 from     0.15194E-02 to     0.16816E-02 ref=     1.4096    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 21_S 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     47 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     72 steps, energy/image=    -525.0188065     RMS=3.126005950     images=  15
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     12    21 dist=   11.18     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.0598 Dev= 4.69% S= 12.48 time= 37.44
 Following    2 images are candidates for TS:    9   19  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   6.67

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     624 steps. Energy=    -531.1221625       time=       1.51
 Minus side of path:                     632 steps. Energy=    -531.6522941       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1221625 0.10200         -531.0201650 0.63213         -531.6522941   8.420   7.199   6.956  15.383
        Known (#21)                                             Known (#12)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     661 steps. Energy=    -531.0934807       time=       1.62
 Minus side of path:                     678 steps. Energy=    -531.0934807       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  2.7636         -528.3298901  2.7636         -531.0934807   9.208   3.108  53.200   2.011
        *NEW* (Placed in 24)                                    Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2787.0    
 decide> The unconnected minima in the chain and their distances are:
     2       11.16    15 
 

 tryconnect> Interpolation for minima 2_F and 15_S 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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -527.6583599     RMS=.8386448529     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   16.38     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1205 Dev= 3.64% S= 18.35 time= 37.79
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.08

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     623 steps. Energy=    -530.7278099       time=       1.51
 Minus side of path:                     756 steps. Energy=    -531.7492205       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7278099 0.70370         -530.0241078  1.7251         -531.7492205  13.853  11.832   3.513  30.462
        Known (#9)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2236.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.05    13 
 

 tryconnect> Interpolation for minima 2_F 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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    473 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    498 steps, energy/image=    -416.4997442     RMS=29.66785571     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      2    13 dist=   22.32     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 210 RMS= 4.7122 Dev= 2.15% S= 17.09 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   8.92

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     617 steps. Energy=    -531.5023667       time=       1.50
 Minus side of path:                     639 steps. Energy=    -531.8254993       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5023667 0.63699         -530.8653744 0.96012         -531.8254993  12.970  12.248   2.291  46.702
        Known (#8)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2621.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.77    14 
 

 tryconnect> Interpolation for minima 2_F and 14_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=    77
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    356 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    381 steps, energy/image=    -503.5220645     RMS=2.462453198     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   21.10     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.4015 Dev= 2.37% S= 18.09 time= 2.57
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.37
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2792.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.17    20 
 

 tryconnect> Interpolation for minima 2_F and 20_S 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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -520.2713858     RMS=.4359640039     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      2    20 dist=   15.57     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 2.6444 Dev= 11.03% S= 22.18 time= 37.77
 Following    3 images are candidates for TS:    2    9   22  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=  11.32

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     550 steps. Energy=    -538.2010919       time=       1.32
 Minus side of path:                     569 steps. Energy=    -538.1925972       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  8.6093         -529.5917795  8.6008         -538.1925972   2.850   1.654  92.204   1.160
        Known (#2)                                              *NEW* (Placed in 25)
 checkperc> Increasing con cutoff atoms     1    5 from     0.23254E-02 to     0.23361E-02 ref=     1.4820    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38707E-01 to     0.39549E-01 ref=     3.8773    
 Unconnected minimum 25 found its way to F set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     622 steps. Energy=    -531.0712778       time=       1.51
 Minus side of path:                     832 steps. Energy=    -535.5617653       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0712778 0.45546         -530.6158208  4.9459         -535.5617653  16.521  15.191   4.384  24.410
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 checkperc> Increasing con cutoff atoms     4    8 from     0.34272E-01 to     0.44233E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.76252E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    70   72 from     0.43264E-02 to     0.46471E-02 ref=     1.3413    
 checkperc> Increasing con cutoff atoms    65   68 from     0.49664E-02 to     0.49695E-02 ref=     2.0074    
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     612 steps. Energy=    -531.8254993       time=       1.48
 Minus side of path:                     607 steps. Energy=    -531.8714460       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8254993  8.7869         -523.0385706  8.8329         -531.8714460   2.449   1.718  99.912   1.071
        *NEW* (Placed in 28)                                    Known (#20)
 checkperc> Increasing con cutoff atoms    96  104 from     0.40442E-02 to     0.44584E-02 ref=     3.9011    
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1286.4    
 decide> The unconnected minima in the chain and their distances are:
    25       10.86    28 
 

 tryconnect> Interpolation for minima 25_F and 28_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -519.8658383     RMS=.4660018361     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     25    28 dist=   12.30     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3535 Dev= 2.10% S= 12.33 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        227
 DNEB run yielded 1 true transition state(s) time=  21.33

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     653 steps. Energy=    -535.3677832       time=       1.59
 Minus side of path:                     609 steps. Energy=    -533.1788291       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3677832  2.5696         -532.7981803 0.38065         -533.1788291  12.107  11.258   6.727  15.905
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 checkperc> Increasing con cutoff atoms    67   69 from     0.39398E-02 to     0.39771E-02 ref=     1.0132    
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.69115E-02 ref=     1.5477    
 checkperc> Increasing con cutoff atoms    84   86 from     0.36140E-02 to     0.39131E-02 ref=     1.3419    
 checkperc> Increasing con cutoff atoms    84   88 from     0.34698E-01 to     0.35497E-01 ref=     2.5178    
 checkperc> Increasing con cutoff atoms    88   89 from     0.12983E-02 to     0.14134E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    10   22 from     0.34114E-01 to     0.36687E-01 ref=     2.4988    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11013E-01 to     0.11573E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    36   39 from     0.92822E-02 to     0.97293E-02 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    65   66 from     0.15000E-02 to     0.16292E-02 ref=     1.2275    
 checkperc> Increasing con cutoff atoms    81   82 from     0.70824E-02 to     0.71955E-02 ref=     1.0141    
 checkperc> Increasing con cutoff atoms    88   89 from     0.14134E-02 to     0.14818E-02 ref=     1.0891    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1341.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.02    28 
 

 tryconnect> Interpolation for minima 2_F and 28_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -445.0756186     RMS=26.19821143     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima      2    28 dist=   17.66     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.3177 Dev= 2.27% S= 13.80 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.24
 isnewts> transition state is the same as number       26 energy=     -530.6158207752
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     614 steps. Energy=    -531.0712778       time=       1.49
 Minus side of path:                     858 steps. Energy=    -535.5617653       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0712778 0.45546         -530.6158208  4.9459         -535.5617653  16.521  15.191   4.372  24.471
        Known (#26)                                             Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1385.5    
 decide> The unconnected minima in the chain and their distances are:
    25       11.14    20 
 

 tryconnect> Interpolation for minima 20_S and 25_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     92 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    117 steps, energy/image=    -517.2220251     RMS=1.333007929     images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     20    25 dist=   13.86     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.4788 Dev= 0.45% S= 13.40 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  12.25

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     717 steps. Energy=    -535.7172621       time=       1.78
 Minus side of path:                     666 steps. Energy=    -533.1788291       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7172621  4.7256         -530.9916586  2.1872         -533.1788291  28.935  26.578   4.383  24.415
        *NEW* (Placed in 31)                                    Known (#30)
 checkperc> Increasing con cutoff atoms    84   86 from     0.39131E-02 to     0.39552E-02 ref=     1.3419    
 checkperc> Increasing con cutoff atoms    88   92 from     0.12265E-01 to     0.14152E-01 ref=     2.1492    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1396.1    
 decide> The unconnected minima in the chain and their distances are:
    25       11.16     7 
 

 tryconnect> Interpolation for minima 7_S and 25_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    159 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    184 steps, energy/image=    -519.3822325     RMS=1.225782579     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      7    25 dist=   14.28     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5245 Dev= 2.89% S= 13.56 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.28

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     611 steps. Energy=    -531.0570082       time=       1.48
 Minus side of path:                     859 steps. Energy=    -535.5462536       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0570082 0.45438         -530.6026302  4.9436         -535.5462536  16.510  15.177   4.388  24.386
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 checkperc> Increasing con cutoff atoms     4    8 from     0.44233E-01 to     0.44243E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms    23   25 from     0.76252E-02 to     0.76327E-02 ref=     3.1354    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 33 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1466.9    
 decide> The unconnected minima in the chain and their distances are:
    25       11.35    15 
 

 tryconnect> Interpolation for minima 15_S and 25_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    582 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    607 steps, energy/image=    -447.9224113     RMS=28.07979537     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     15    25 dist=   17.98     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.3255 Dev= 1.42% S= 13.93 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.19
 isnewts> transition state is the same as number       31 energy=     -530.6026301605
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     634 steps. Energy=    -531.0570082       time=       1.55
 Minus side of path:                     850 steps. Energy=    -535.5462536       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0570082 0.45438         -530.6026302  4.9436         -535.5462536  16.509  15.177   4.402  24.305
        Known (#32)                                             Known (#33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 33 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2027.8    
 decide> The unconnected minima in the chain and their distances are:
    25       12.64     6 
 

 tryconnect> Interpolation for minima 6_S and 25_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    867 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    892 steps, energy/image=    -509.4953442     RMS=1.843571131     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      6    25 dist=   20.30     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 1.8418 Dev= 4.84% S= 18.05 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.55

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     952 steps. Energy=    -535.5617653       time=       2.56
 Minus side of path:                     653 steps. Energy=    -530.9924616       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5617653  5.8351         -529.7266471  1.2658         -530.9924616  20.816  18.435   2.821  37.929
        Known (#27)                                             *NEW* (Placed in 34)
 checkperc> Increasing con cutoff atoms     4    5 from     0.10866E-01 to     0.10950E-01 ref=     2.0629    
 checkperc> Increasing con cutoff atoms     4    6 from     0.76286E-02 to     0.76345E-02 ref=     2.9545    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 34 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2111.2    
 decide> The unconnected minima in the chain and their distances are:
    25       12.81     5 
 

 tryconnect> Interpolation for minima 5_S and 25_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    254 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    279 steps, energy/image=    -515.0375777     RMS=.9351706438     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      5    25 dist=   16.27     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3145 Dev= 0.89% S= 16.71 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     617 steps. Energy=    -531.1440019       time=       1.50
 Minus side of path:                     610 steps. Energy=    -531.0401871       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1440019 0.24538         -530.8986261 0.14156         -531.0401871   6.118   5.921   6.702  15.965
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 checkperc> Increasing con cutoff atoms     1    8 from     0.14333E-01 to     0.14342E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     3    8 from     0.11664E-01 to     0.11673E-01 ref=     3.3626    
 checkperc> Increasing con cutoff atoms    96  104 from     0.44584E-02 to     0.49732E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms   105  106 from     0.13738E-02 to     0.13777E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10374E-01 to     0.10387E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms     5   10 from     0.91499E-02 to     0.91584E-02 ref=     2.4459    
 checkperc> Increasing con cutoff atoms     5   11 from     0.19240E-01 to     0.19263E-01 ref=     2.5525    
 checkperc> Increasing con cutoff atoms    26   27 from     0.49594E-02 to     0.50195E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    74   86 from     0.29980E-01 to     0.30126E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.61280E-01 to     0.61840E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    84   87 from     0.14431E-01 to     0.14630E-01 ref=     2.0116    
 checkperc> Increasing con cutoff atoms    85   88 from     0.87587E-01 to     0.87883E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    88   93 from     0.44987E-01 to     0.45387E-01 ref=     2.5966    
 checkperc> Increasing con cutoff atoms    88   98 from     0.10855     to     0.11007     ref=     5.2082    
 checkperc> Increasing con cutoff atoms    88   99 from     0.11906     to     0.12438     ref=     6.5291    
 checkperc> Increasing con cutoff atoms    90  100 from     0.24693E-01 to     0.26070E-01 ref=     6.1471    
 checkperc> Increasing con cutoff atoms    91   93 from     0.19296E-01 to     0.19390E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    93  101 from     0.44922E-02 to     0.47246E-02 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    96  104 from     0.49732E-02 to     0.59293E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45949E-02 to     0.52283E-02 ref=     4.9814    
 checkperc> Increasing con cutoff atoms   101  104 from     0.88069E-02 to     0.89067E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   102  104 from     0.15362E-01 to     0.16464E-01 ref=     2.4899    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 36 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     1886.2    
 decide> The unconnected minima in the chain and their distances are:
    25       12.33    36    35        1.72     5 
 

 tryconnect> Interpolation for minima 25_F and 36_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    143 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -522.1422835     RMS=1.260356648     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     36
 intlbfgs> DNEB for minima     25    36 dist=   16.26     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3668 Dev= 2.42% S= 15.73 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  13.61
 isnewts> transition state is the same as number       30 energy=     -530.9916585538
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     718 steps. Energy=    -535.7172621       time=       1.79
 Minus side of path:                     667 steps. Energy=    -533.1788291       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7172621  4.7256         -530.9916586  2.1872         -533.1788291  28.932  26.582   4.355  24.567
        Known (#31)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 35_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -525.7018924     RMS=.7677337415     images=   2
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     35
 intlbfgs> DNEB for minima      5    35 dist=   2.425     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3502 Dev= 0.82% S= 2.28 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     616 steps. Energy=    -531.1440019       time=       1.50
 Minus side of path:                     582 steps. Energy=    -531.1867402       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1440019  8.7332         -522.4108268  8.7759         -531.1867402   2.437   1.717  98.270   1.089
        Known (#35)                                             Known (#5)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 36 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1903.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.38    36 
 

 tryconnect> Interpolation for minima 2_F and 36_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    171 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    196 steps, energy/image=    -520.7058352     RMS=2.625406995     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     36
 intlbfgs> DNEB for minima      2    36 dist=   16.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2698 Dev= 4.29% S= 16.92 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     645 steps. Energy=    -530.5181256       time=       1.58
 Minus side of path:                     964 steps. Energy=    -535.5462536       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5181256  1.2498         -529.2683519  6.2779         -535.5462536  20.664  18.239   2.899  36.911
        *NEW* (Placed in 37)                                    Known (#33)
 checkperc> Increasing con cutoff atoms     4    6 from     0.76345E-02 to     0.76439E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms    76   80 from     0.18096E-01 to     0.18127E-01 ref=     2.4124    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 37 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     2008.3    
 decide> The unconnected minima in the chain and their distances are:
    25       12.60    35 
 

 tryconnect> Interpolation for minima 25_F and 35_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    241 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    266 steps, energy/image=    -519.0612339     RMS=1.196242354     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     35
 intlbfgs> DNEB for minima     25    35 dist=   15.92     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2912 Dev= 1.98% S= 15.86 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  10.06

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     610 steps. Energy=    -531.7505688       time=       1.49
 Minus side of path:                     510 steps. Energy=    -531.3397542       time=       1.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7505688 0.41111         -531.3394612 0.29298E-03     -531.3397542   2.377   2.351  28.026   3.818
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 checkperc> Increasing con cutoff atoms    85   88 from     0.87883E-01 to     0.87993E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.22823E-01 to     0.22831E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   93 from     0.45387E-01 to     0.45789E-01 ref=     2.5966    
 checkperc> Increasing con cutoff atoms    88   98 from     0.11007     to     0.11044     ref=     5.2082    
 checkperc> Increasing con cutoff atoms    88   99 from     0.12438     to     0.12481     ref=     6.5291    
 checkperc> Increasing con cutoff atoms    90  100 from     0.26070E-01 to     0.26135E-01 ref=     6.1471    
 checkperc> Increasing con cutoff atoms    91   93 from     0.19390E-01 to     0.19626E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms   102  104 from     0.16464E-01 to     0.16557E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    85   88 from     0.87993E-01 to     0.88117E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.22831E-01 to     0.22908E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   99 from     0.12481     to     0.12481     ref=     6.5291    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 39 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1255.8    
 decide> The unconnected minima in the chain and their distances are:
    25       10.76    38    38        1.73     7 
 

 tryconnect> Interpolation for minima 25_F and 38_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -520.4523028     RMS=1.897563357     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima     25    38 dist=   12.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 1.1439 Dev= 2.15% S= 12.39 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        249
 DNEB run yielded 1 true transition state(s) time=  24.69

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     598 steps. Energy=    -532.0886221       time=       1.44
 Minus side of path:                     586 steps. Energy=    -531.4117339       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0886221 0.70224         -531.3863817 0.25352E-01     -531.4117339   8.959   8.767   4.835  22.129
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 checkperc> Increasing con cutoff atoms    10   15 from     0.91090E-01 to     0.10180     ref=     2.6461    
 checkperc> Increasing con cutoff atoms    10   22 from     0.36687E-01 to     0.43849E-01 ref=     2.4988    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11573E-01 to     0.13115E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    13   17 from     0.98765E-01 to     0.10475     ref=     2.7978    
 checkperc> Increasing con cutoff atoms    22   23 from     0.27479E-02 to     0.32670E-02 ref=     1.2322    
 checkperc> Increasing con cutoff atoms    23   25 from     0.76327E-02 to     0.77441E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    24   26 from     0.40866E-02 to     0.40950E-02 ref=     1.4728    
 checkperc> Increasing con cutoff atoms    36   39 from     0.97293E-02 to     0.11324E-01 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    40   53 from     0.76354E-02 to     0.77150E-02 ref=     1.5445    
 checkperc> Increasing con cutoff atoms    88   89 from     0.14818E-02 to     0.15290E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms     1    3 from     0.39058E-03 to     0.46320E-03 ref=     1.0081    
 checkperc> Increasing con cutoff atoms    11   12 from     0.13115E-01 to     0.14280E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    12   27 from     0.88792E-01 to     0.95445E-01 ref=     4.1859    
 checkperc> Increasing con cutoff atoms    22   23 from     0.32670E-02 to     0.35488E-02 ref=     1.2322    
 checkperc> Increasing con cutoff atoms    23   25 from     0.77441E-02 to     0.89450E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    24   26 from     0.40950E-02 to     0.46751E-02 ref=     1.4728    
 checkperc> Increasing con cutoff atoms    24   36 from     0.30492E-01 to     0.35118E-01 ref=     2.5404    
 checkperc> Increasing con cutoff atoms    36   39 from     0.11324E-01 to     0.11696E-01 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    40   53 from     0.77150E-02 to     0.77421E-02 ref=     1.5445    
 checkperc> Increasing con cutoff atoms    85   86 from     0.17099E-01 to     0.19342E-01 ref=     2.2653    
 checkperc> Increasing con cutoff atoms    88  107 from     0.21342E-01 to     0.21904E-01 ref=     2.4161    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_S and 38_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -526.3107248     RMS=.1207278987     images=   2
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima      7    38 dist=   2.032     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.3245 Dev= 4.72% S= 2.32 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     611 steps. Energy=    -531.7505688       time=       1.48
 Minus side of path:                     603 steps. Energy=    -531.7107915       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7505688  8.7403         -523.0102216  8.7006         -531.7107915   2.458   1.735  96.619   1.107
        Known (#38)                                             Known (#7)
 Unconnected minimum 38 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 41 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1263.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.80    38 
 

 tryconnect> Interpolation for minima 2_F and 38_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -518.5557429     RMS=3.534630231     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima      2    38 dist=   14.94     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 5.2199 Dev= 1.80% S= 13.16 time= 1.15
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.09
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 41 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1323.9    
 decide> The unconnected minima in the chain and their distances are:
    25       10.97    39 
 

 tryconnect> Interpolation for minima 25_F and 39_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -518.9973271     RMS=1.253309881     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     39
 intlbfgs> DNEB for minima     25    39 dist=   13.26     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.3619 Dev= 2.65% S= 12.47 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  12.03
 isnewts> transition state is the same as number       30 energy=     -530.9916585538
 tryconnect> Will not repeat search for TS      1 same as TS     30
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 41 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1338.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.01    39 
 

 tryconnect> Interpolation for minima 2_F and 39_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -515.1542948     RMS=3.070472988     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     39
 intlbfgs> DNEB for minima      2    39 dist=   14.59     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.6617 Dev= 1.34% S= 13.05 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  10.77
 isnewts> transition state is the same as number       24 energy=     -530.8653743788
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     615 steps. Energy=    -531.5023667       time=       1.50
 Minus side of path:                     633 steps. Energy=    -531.8254993       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5023667 0.63699         -530.8653744 0.96012         -531.8254993  12.970  12.248   2.290  46.730
        Known (#8)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 41 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2074.6    
 decide> The unconnected minima in the chain and their distances are:
     2       12.74    35 
 

 tryconnect> Interpolation for minima 2_F and 35_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    235 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    260 steps, energy/image=    -516.5316782     RMS=1.165552296     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     35
 intlbfgs> DNEB for minima      2    35 dist=   16.24     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4015 Dev= 2.36% S= 16.21 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.08

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     604 steps. Energy=    -531.8254993       time=       1.46
 Minus side of path:                     578 steps. Energy=    -531.7505688       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8254993 0.25474         -531.5707587 0.17981         -531.7505688   6.328   6.151   7.023  15.237
        Known (#28)                                             Known (#38)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 41 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2190.6    
 decide> The unconnected minima in the chain and their distances are:
    25       12.97    13 
 

 tryconnect> Interpolation for minima 13_S and 25_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    210 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    235 steps, energy/image=    -516.9105371     RMS=1.593273611     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     13    25 dist=   16.72     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.5150 Dev= 3.34% S= 16.98 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   9.83
 isnewts> transition state is the same as number        7 energy=     -531.4925381612
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     624 steps. Energy=    -531.8254993       time=       1.52
 Minus side of path:                     675 steps. Energy=    -531.7492205       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8254993 0.33296         -531.4925382 0.25668         -531.7492205   6.035   5.614   7.375  14.509
        Known (#13)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 41 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2501.1    
 decide> The unconnected minima in the chain and their distances are:
    25       10.76    38 
 

 tryconnect> Interpolation for minima 25_F and 38_S 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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -524.5052567     RMS=2.110049213     images=  15
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima     25    38 dist=   17.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.7295 Dev= 3.92% S= 17.62 time= 37.83
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.10

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     608 steps. Energy=    -531.0792180       time=       1.47
 Minus side of path:                     636 steps. Energy=    -530.9924616       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0792180 0.19622         -530.8829957 0.10947         -530.9924616   6.939   6.397   4.409  24.271
        *NEW* (Placed in 42)                                    Known (#34)
 checkperc> Increasing con cutoff atoms    72   84 from     0.57998E-01 to     0.58530E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    73   74 from     0.22707E-01 to     0.23060E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms    76   79 from     0.53731E-02 to     0.55116E-02 ref=     1.5296    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 42 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2526.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.80    38 
 

 tryconnect> Interpolation for minima 2_F and 38_S 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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -525.3808743     RMS=1.897614817     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima      2    38 dist=   16.47     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.1333 Dev= 4.35% S= 18.83 time= 37.80
 Following    2 images are candidates for TS:    2   11  
 Converged to TS (number of iterations):         10
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  26.91

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     547 steps. Energy=    -538.2010919       time=       1.30
 Minus side of path:                     557 steps. Energy=    -538.1925972       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  8.7594         -529.4417378  8.7509         -538.1925972   2.466   1.655  88.622   1.207
        Known (#2)                                              Known (#25)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 42 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2572.8    
 decide> The unconnected minima in the chain and their distances are:
    25       10.86    28 
 

 tryconnect> Interpolation for minima 25_F and 28_S 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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    110 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    135 steps, energy/image=    -518.6719744     RMS=1.194343929     images=  15
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     25    28 dist=   14.20     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1272 Dev= 4.21% S= 18.91 time= 37.84
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     632 steps. Energy=    -530.9924616       time=       1.54
 Minus side of path:                     770 steps. Energy=    -533.5081625       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9924616  1.3450         -529.6474126  3.8607         -533.5081625  17.402  15.434   5.662  18.897
        Known (#34)                                             *NEW* (Placed in 43)
 checkperc> Increasing con cutoff atoms    15   17 from     0.13198E-01 to     0.15869E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms    37   39 from     0.80492E-02 to     0.87059E-02 ref=     3.1331    
 checkperc> Increasing con cutoff atoms    40   42 from     0.40973E-02 to     0.43156E-02 ref=     1.5446    
 checkperc> Increasing con cutoff atoms    42   53 from     0.51034E-01 to     0.51215E-01 ref=     2.5526    
 checkperc> Increasing con cutoff atoms    74   86 from     0.30126E-01 to     0.46651E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.61840E-01 to     0.96596E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    94   98 from     0.26356E-02 to     0.27282E-02 ref=     2.4438    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15124E-02 to     0.15482E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.54447E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    97   98 from     0.55730E-02 to     0.67320E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    97   99 from     0.20717E-01 to     0.21712E-01 ref=     2.6440    
 checkperc> Increasing con cutoff atoms    97  101 from     0.45080E-02 to     0.61763E-02 ref=     3.4204    
 checkperc> Increasing con cutoff atoms    97  103 from     0.47639E-02 to     0.58804E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.52283E-02 to     0.55427E-02 ref=     4.9814    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 43 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     2533.4    
 decide> The unconnected minima in the chain and their distances are:
    25       13.60    43    34        1.62    22    22        1.81     9 
 

 tryconnect> Interpolation for minima 25_F and 43_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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -466.6083660     RMS=23.81389032     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     43
 intlbfgs> DNEB for minima     25    43 dist=   20.03     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.4390 Dev= 2.80% S= 14.49 time= 2.59
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.86

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     591 steps. Energy=    -533.5081625       time=       1.44
 Minus side of path:                     592 steps. Energy=    -536.6110726       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5081625 0.66642         -532.8417416  3.7693         -536.6110726   6.905   5.357   5.659  18.908
        Known (#43)                                             *NEW* (Placed in 44)
 checkperc> Increasing con cutoff atoms    42   53 from     0.51215E-01 to     0.56348E-01 ref=     2.5526    
 checkperc> Increasing con cutoff atoms    96  103 from     0.54447E-02 to     0.54660E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.59293E-02 to     0.59470E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97  104 from     0.55427E-02 to     0.59724E-02 ref=     4.9814    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 22_U and 34_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -516.3439072     RMS=13.24894639     images=   1
 intlbfgs> First  minimum number     22
 intlbfgs> Second minimum number     34
 intlbfgs> DNEB for minima     22    34 dist=   2.058     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3603 Dev= 1.78% S= 2.20 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.39

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     636 steps. Energy=    -530.9924616       time=       1.55
 Minus side of path:                     633 steps. Energy=    -530.9684559       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9924616  8.8080         -522.1845018  8.7840         -530.9684559   2.535   1.622  86.502   1.237
        Known (#34)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S 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=   107
 intlbfgs> Freezing     92 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=    -525.3363078     RMS=.2066079611     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      9    22 dist=   2.919     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0308 Dev= 0.28% S= 1.81 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.31

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     586 steps. Energy=    -530.7278099       time=       1.42
 Minus side of path:                     605 steps. Energy=    -530.9684559       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7278099 0.28362E-01     -530.6994476 0.26901         -530.9684559   1.893   1.808   5.833  18.344
        Known (#9)                                              Known (#22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 44 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1504.8    
 decide> The unconnected minima in the chain and their distances are:
    25       11.45    44 
 

 tryconnect> Interpolation for minima 25_F and 44_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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -519.4746875     RMS=7.012878901     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     44
 intlbfgs> DNEB for minima     25    44 dist=   17.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0712 Dev= 1.12% S= 11.61 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     641 steps. Energy=    -537.8918443       time=       1.57
 Minus side of path:                     581 steps. Energy=    -536.6110726       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.8918443  1.4790         -536.4128263 0.19825         -536.6110726  13.052  12.726   2.258  47.390
        *NEW* (Placed in 45)                                    Known (#44)
 checkperc> Increasing con cutoff atoms     1    5 from     0.23361E-02 to     0.23760E-02 ref=     1.4820    
 checkperc> Increasing con cutoff atoms    62   63 from     0.16971E-02 to     0.17065E-02 ref=     1.0894    
 Unconnected minimum 45 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 45 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     228.49    
 decide> The unconnected minima in the chain and their distances are:
    25        6.11    45 
 

 tryconnect> Interpolation for minima 25_F and 45_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -517.2384407     RMS=15.37454419     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     45
 intlbfgs> DNEB for minima     25    45 dist=   13.58     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1350 Dev= 2.04% S= 6.32 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     575 steps. Energy=    -538.1925972       time=       1.39
 Minus side of path:                     626 steps. Energy=    -537.8918443       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1925972 0.42957         -537.7630306 0.12881         -537.8918443   6.911   6.108  20.374   5.252
        Known (#25)                                             Known (#45)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -530.0753328 0.33393        -529.7413981  1.3521        -531.0934807   5.820   5.530  10.651  10.046
  10     -531.0934807  2.3156        -528.7778321  2.3941        -531.1718850  16.846  10.637  13.221   8.093
  17     -531.1718850  8.3203        -522.8515854  8.2706        -531.1221625   7.920   2.840  48.369   2.212
  21     -531.1221625 0.10200        -531.0201650 0.63213        -531.6522941   8.420   7.199   6.956  15.383
  14     -531.6522941  3.6111        -528.0412332  3.6111        -531.6522941   7.585   3.108  53.277   2.008
   6     -531.6522941  1.4532        -530.1990984 0.41618        -530.6152809  13.260  11.897   6.134  17.443
  13     -530.6152809 0.16014        -530.4551369 0.47440        -530.9295384   7.195   5.895  24.453   4.376
   9     -530.9295384  1.6472        -529.2823479  2.2200        -531.5023667  24.437  22.104   3.201  33.426
   4     -531.5023667  1.8599        -529.6424507  1.0854        -530.7278099  14.967  13.412   6.217  17.210
  49     -530.7278099 0.28362E-01    -530.6994476 0.26901        -530.9684559   1.893   1.808   5.833  18.344
  48     -530.9684559  8.7840        -522.1845018  8.8080        -530.9924616   2.535   1.622  86.502   1.237
  46     -530.9924616  1.3450        -529.6474126  3.8607        -533.5081625  17.402  15.434   5.662  18.897
  47     -533.5081625 0.66642        -532.8417416  3.7693        -536.6110726   6.905   5.357   5.659  18.908
  50     -536.6110726 0.19825        -536.4128263  1.4790        -537.8918443  13.052  12.726   2.258  47.390
  51     -537.8918443 0.12881        -537.7630306 0.42957        -538.1925972   6.911   6.108  20.374   5.252
  25     -538.1925972  8.6008        -529.5917795  8.6093        -538.2010919   2.850   1.654  92.204   1.160

 Number of TS in the path       =     16
 Number of cycles               =     33

 Elapsed time=                              1099.36
 OPTIM> # of energy calls=                         96 time=           0.20 %=  0.0
 OPTIM> # of energy+gradient calls=            318302 time=         639.08 %= 58.1
 OPTIM> # of energy+gradient+Hessian calls=      4367 time=         240.02 %= 21.8
