
 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 22:18:07
  [-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=    -529.2977480     RMS force=    0.9916472446E-06
 OPTIM> Final energy  =    -531.2788149     RMS force=    0.8938313991E-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      73.77828412    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     26747.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.83     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=    13
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    268 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    293 steps, energy/image=    -503.0778425     RMS=2.222539543     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   47.51     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 490 RMS= 0.0854 Dev= 1.90% S= 38.98 time= 13.91
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  13.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     667 steps. Energy=    -531.8911926       time=       1.65
 Minus side of path:                     756 steps. Energy=    -530.2208670       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8911926  3.1527         -528.7384622  1.4824         -530.2208670  25.925  21.090   1.914  55.903
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    57   60 from     0.18317E-01 to     0.22860E-01 ref=     2.1570    
 checkperc> Increasing con cutoff atoms    57   64 from     0.12898     to     0.13159     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    59   65 from     0.27065E-01 to     0.28872E-01 ref=     2.5532    
 checkperc> Increasing con cutoff atoms    61   65 from     0.12616     to     0.15774     ref=     2.7375    
 checkperc> Increasing con cutoff atoms    66   69 from     0.56400E-02 to     0.58666E-02 ref=     3.1103    
 checkperc> Increasing con cutoff atoms     8   11 from     0.68253E-02 to     0.68718E-02 ref=     2.0215    
 checkperc> Increasing con cutoff atoms    12   15 from     0.13284E-01 to     0.15651E-01 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    40   42 from     0.40064E-02 to     0.43388E-02 ref=     1.5450    
 checkperc> Increasing con cutoff atoms    40   54 from     0.15536E-01 to     0.18132E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    57   64 from     0.13159     to     0.14386     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    87   88 from     0.21431E-01 to     0.25414E-01 ref=     2.1192    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.15878E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.39841E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.89816E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.99293E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.43888E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.17123E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.31257E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.13483E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90   98 from     0.82917E-02 to     0.93344E-02 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.89925E-02 to     0.90224E-02 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  101 from     0.13212E-01 to     0.18965E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  102 from     0.16372E-01 to     0.21525E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.16258E-01 to     0.27995E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.28938E-01 to     0.55211E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   96 from     0.45194E-02 to     0.55563E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   97 from     0.56978E-02 to     0.68330E-02 ref=     3.4222    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.53098E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93  103 from     0.20520E-02 to     0.26614E-02 ref=     1.4097    
 checkperc> Increasing con cutoff atoms    93  104 from     0.70945E-02 to     0.11915E-01 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    94  101 from     0.49000E-02 to     0.52559E-02 ref=     2.8176    
 checkperc> Increasing con cutoff atoms    94  102 from     0.65839E-02 to     0.67158E-02 ref=     3.8974    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.24166E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    94  104 from     0.48892E-02 to     0.49876E-02 ref=     3.4172    
 checkperc> Increasing con cutoff atoms    95  101 from     0.50149E-02 to     0.50475E-02 ref=     3.9004    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65424E-02 to     0.97138E-02 ref=     4.3119    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22102E-02 to     0.42014E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    98  104 from     0.39687E-02 to     0.66941E-02 ref=     3.4234    
 checkperc> Increasing con cutoff atoms   101  104 from     0.46543E-02 to     0.10652E-01 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   102  103 from     0.39876E-02 to     0.69802E-02 ref=     2.1648    
 checkperc> Increasing con cutoff atoms   102  104 from     0.10669E-01 to     0.23237E-01 ref=     2.4913    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     22237.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     3     3       27.75     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -524.6179621     RMS=.2595483415     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   10.70     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1478 Dev= 0.36% S= 9.67 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     639 steps. Energy=    -531.8911926       time=       1.56
 Minus side of path:                     622 steps. Energy=    -532.1493765       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8911926  1.5753         -530.3158963  1.8335         -532.1493765   8.730   7.606   3.162  33.842
        Known (#3)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    60   61 from     0.10711E-01 to     0.10735E-01 ref=     1.7639    
 checkperc> Increasing con cutoff atoms    71   72 from     0.15394E-01 to     0.15423E-01 ref=     2.2509    
 checkperc> Increasing con cutoff atoms    72   75 from     0.21879E-01 to     0.25054E-01 ref=     2.0800    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    191 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    216 steps, energy/image=    -507.8158096     RMS=1.652421269     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   38.66     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.2434 Dev= 2.83% S= 37.94 time= 8.57
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     999 steps. Energy=    -531.7738627       time=       2.68
 Minus side of path:                     649 steps. Energy=    -531.7615936       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7738627  3.9747         -527.7991972  3.9624         -531.7615936  33.501  31.644   1.941  55.115
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23974E-02 to     0.23988E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36325E-02 to     0.36492E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    18   19 from     0.62618E-02 to     0.68201E-02 ref=     2.2043    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.12746E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms     5   13 from     0.58548E-01 to     0.71834E-01 ref=     4.1898    
 checkperc> Increasing con cutoff atoms    13   14 from     0.10922E-01 to     0.17039E-01 ref=     2.1485    
 checkperc> Increasing con cutoff atoms    27   28 from     0.21138E-01 to     0.21204E-01 ref=     2.1283    
 checkperc> Increasing con cutoff atoms    28   30 from     0.72256E-03 to     0.73031E-03 ref=     1.0910    
 checkperc> Increasing con cutoff atoms    59   70 from     0.49616E-01 to     0.53506E-01 ref=     2.5475    
 checkperc> Increasing con cutoff atoms    72   75 from     0.25054E-01 to     0.28708E-01 ref=     2.0800    
 checkperc> Increasing con cutoff atoms    96  104 from     0.44053E-02 to     0.58769E-02 ref=     3.9005    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     7966.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.74     5     4       16.31     7     6       15.11     1 
 

 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=   103
 intlbfgs> Freezing     92 atoms
 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=    -525.4769001     RMS=1.914974967     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   6.474     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6823 Dev= 0.70% S= 5.97 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     623 steps. Energy=    -532.1493765       time=       1.51
 Minus side of path:                     629 steps. Energy=    -531.2788149       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.6511         -530.4982893 0.78053         -531.2788149   7.107   4.749  31.257   3.423
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 4_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -432.2699445     RMS=47.75458712     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   23.54     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.8762 Dev= 0.62% S= 17.30 time= 3.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.63

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     602 steps. Energy=    -530.5277354       time=       1.45
 Minus side of path:                     603 steps. Energy=    -530.2103900       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5277354 0.56523         -529.9625018 0.24789         -530.2103900  10.329   9.877   2.739  39.062
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     8   11 from     0.68718E-02 to     0.71159E-02 ref=     2.0215    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.11095E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    24   40 from     0.69994E-01 to     0.78200E-01 ref=     4.2744    
 checkperc> Increasing con cutoff atoms    40   42 from     0.43388E-02 to     0.49447E-02 ref=     1.5450    
 checkperc> Increasing con cutoff atoms    57   70 from     0.60844E-02 to     0.71951E-02 ref=     1.5439    
 checkperc> Increasing con cutoff atoms    72   75 from     0.28708E-01 to     0.30413E-01 ref=     2.0800    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.32840E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms     8   11 from     0.71159E-02 to     0.80918E-02 ref=     2.0215    
 checkperc> Increasing con cutoff atoms    57   64 from     0.14386     to     0.14619     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    61   62 from     0.14512E-01 to     0.15211E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    87   88 from     0.25414E-01 to     0.29368E-01 ref=     2.1192    
 checkperc> Increasing con cutoff atoms    88   91 from     0.15878E-01 to     0.18828E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   93 from     0.39841E-01 to     0.41658E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88   98 from     0.89816E-01 to     0.96372E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.99293E-01 to     0.10797     ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.43888E-02 to     0.47432E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.17123E-01 to     0.19412E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.31257E-01 to     0.35436E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.84771E-02 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.13483E-01 to     0.15636E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90   98 from     0.93344E-02 to     0.10015E-01 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.90224E-02 to     0.96238E-02 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  101 from     0.18965E-01 to     0.21989E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  102 from     0.21525E-01 to     0.25969E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.27995E-01 to     0.31987E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.55211E-01 to     0.63106E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   96 from     0.55563E-02 to     0.60302E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   97 from     0.68330E-02 to     0.73898E-02 ref=     3.4222    
 checkperc> Increasing con cutoff atoms    93   98 from     0.53098E-02 to     0.58764E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.54756E-02 to     0.59714E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    93  103 from     0.26614E-02 to     0.31367E-02 ref=     1.4097    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11915E-01 to     0.13175E-01 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    94  101 from     0.52559E-02 to     0.54622E-02 ref=     2.8176    
 checkperc> Increasing con cutoff atoms    94  103 from     0.24166E-02 to     0.24489E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    94  104 from     0.49876E-02 to     0.54290E-02 ref=     3.4172    
 checkperc> Increasing con cutoff atoms    95  101 from     0.50475E-02 to     0.53671E-02 ref=     3.9004    
 checkperc> Increasing con cutoff atoms    95  104 from     0.97138E-02 to     0.10484E-01 ref=     4.3119    
 checkperc> Increasing con cutoff atoms    98  104 from     0.66941E-02 to     0.75275E-02 ref=     3.4234    
 checkperc> Increasing con cutoff atoms   101  104 from     0.10652E-01 to     0.11931E-01 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   102  104 from     0.23237E-01 to     0.24499E-01 ref=     2.4913    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    342 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    367 steps, energy/image=    -500.9642198     RMS=1.392399880     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   25.25     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.2359 Dev= 2.23% S= 22.85 time= 3.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  10.95

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1014 steps. Energy=    -532.2516574       time=       2.73
 Minus side of path:                     660 steps. Energy=    -531.6132377       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2516574  4.7727         -527.4789918  4.1342         -531.6132377  25.552  18.365   8.728  12.260
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     1    2 from     0.42923E-03 to     0.43750E-03 ref=     1.0082    
 checkperc> Increasing con cutoff atoms     1    4 from     0.23988E-02 to     0.24086E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36492E-02 to     0.37122E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    57   63 from     0.12216     to     0.19736     ref=     2.7984    
 checkperc> Increasing con cutoff atoms    57   64 from     0.14619     to     0.16515     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    59   70 from     0.53506E-01 to     0.60186E-01 ref=     2.5475    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16439E-01 to     0.18442E-01 ref=     3.0449    
 checkperc> Increasing con cutoff atoms    60   64 from     0.11188     to     0.14619     ref=     2.4581    
 checkperc> Increasing con cutoff atoms    60   65 from     0.13127     to     0.19076     ref=     2.7950    
 checkperc> Increasing con cutoff atoms    61   62 from     0.15211E-01 to     0.16622E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    61   63 from     0.11828     to     0.13345     ref=     2.5418    
 checkperc> Increasing con cutoff atoms    61   65 from     0.15774     to     0.19893     ref=     2.7375    
 checkperc> Increasing con cutoff atoms    62   67 from     0.92511E-02 to     0.13784E-01 ref=     2.4533    
 checkperc> Increasing con cutoff atoms    62   68 from     0.69987E-02 to     0.93708E-02 ref=     3.3767    
 checkperc> Increasing con cutoff atoms    62   69 from     0.20060E-01 to     0.29209E-01 ref=     2.6061    
 checkperc> Increasing con cutoff atoms    65   69 from     0.33526E-02 to     0.61540E-02 ref=     2.0270    
 checkperc> Increasing con cutoff atoms    70   71 from     0.21375E-02 to     0.22404E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15951E-01 to     0.17326E-01 ref=     2.2641    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     3032.2    
 decide> The unconnected minima in the chain and their distances are:
     4        3.94     9     8        7.66     7     6       10.33    10    10       11.14     1 
 

 tryconnect> Interpolation for minima 4_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 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=    -524.4748228     RMS=3.137031825     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   12.06     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 113 RMS= 14.0226 Dev= 54.51% S= 21.59 time= 0.69
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        179
 DNEB run yielded 1 true transition state(s) time=  16.79
 isnewts> transition state is the same as number        5 energy=     -529.9625017865
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     606 steps. Energy=    -530.5277354       time=       1.46
 Minus side of path:                     615 steps. Energy=    -530.2103900       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5277354 0.56523         -529.9625018 0.24789         -530.2103900  10.329   9.877   2.741  39.033
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U 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=    91
 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=    -522.7926585     RMS=4.571109426     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   14.61     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.0963 Dev= 0.72% S= 7.77 time= 1.15
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     589 steps. Energy=    -530.5277354       time=       1.41
 Minus side of path:                     611 steps. Energy=    -531.7615936       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5277354 0.51590E-01     -530.4761454  1.2854         -531.7615936   8.285   7.658   3.920  27.294
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   107
 intlbfgs> Backtracking      2 steps, current active atoms=   107
 intlbfgs> Backtracking      3 steps, current active atoms=   107
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> switch on true potential at step  12292 fraction=    0.990000 images=     3 time=       3.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After  12317 steps, energy/image=    -517.4288886     RMS=1.612665600     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   16.72     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1929 Dev= 0.66% S= 17.42 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.50
 isnewts> transition state is the same as number        6 energy=     -527.4789917552
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     914 steps. Energy=    -532.2516574       time=       2.38
 Minus side of path:                     666 steps. Energy=    -531.6132377       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2516574  4.7727         -527.4789918  4.1342         -531.6132377  25.556  18.420   8.550  12.515
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    76
 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=    -521.3567351     RMS=2.219240543     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   13.19     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2214 Dev= 1.37% S= 12.31 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     592 steps. Energy=    -531.3899566       time=       1.42
 Minus side of path:                     626 steps. Energy=    -532.6045748       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566 0.44667         -530.9432910  1.6613         -532.6045748   5.895   5.415  11.516   9.291
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     1    3 from     0.17075E-02 to     0.17141E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms     1    7 from     0.46312E-02 to     0.46726E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms    15   16 from     0.74108E-02 to     0.85970E-02 ref=     1.7573    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.15483E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms   103  104 from     0.19284E-02 to     0.19627E-02 ref=     1.0816    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.12367     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    24   27 from     0.19848E-01 to     0.20785E-01 ref=     2.0760    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     2717.6    
 decide> The unconnected minima in the chain and their distances are:
     4        3.94     9     6       12.66    13    12        8.06     1 
 

 tryconnect> Interpolation for minima 4_F and 9_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=   106
 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=    -524.8625594     RMS=.6081648871E-01 images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   4.338     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 315 RMS= 0.0052 Dev= 0.22% S= 3.95 time= 5.77
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     615 steps. Energy=    -530.2208670       time=       1.49
 Minus side of path:                     562 steps. Energy=    -530.2103900       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2208670 0.17311E-01     -530.2035560 0.68341E-02     -530.2103900   3.952   3.944   2.708  39.509
        Known (#4)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 6_F and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    163 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    188 steps, energy/image=    -519.9617951     RMS=.9475974616     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      6    13 dist=   19.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.7826 Dev= 0.80% S= 20.04 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     709 steps. Energy=    -532.6045748       time=       1.75
 Minus side of path:                     660 steps. Energy=    -532.2516574       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6045748  5.6666         -526.9379465  5.3137         -532.2516574  23.315  12.292   9.239  11.582
        *NEW* (Placed in 14)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -523.5435422     RMS=.3041167573     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   9.794     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2933 Dev= 0.88% S= 8.59 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     589 steps. Energy=    -531.3899566       time=       1.41
 Minus side of path:                     685 steps. Energy=    -529.9905163       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  1.9216         -529.4684011 0.52212         -529.9905163  11.678   9.651   2.510  42.635
        Known (#12)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    15   16 from     0.85970E-02 to     0.86954E-02 ref=     1.7573    
 checkperc> Increasing con cutoff atoms    20   21 from     0.84851E-02 to     0.90635E-02 ref=     1.7601    
 checkperc> Increasing con cutoff atoms    57   74 from     0.39720E-01 to     0.42517E-01 ref=     3.8689    
 checkperc> Increasing con cutoff atoms    70   74 from     0.35015E-01 to     0.36736E-01 ref=     2.5029    
 checkperc> Increasing con cutoff atoms    97  102 from     0.52063E-02 to     0.58746E-02 ref=     4.3097    
 checkperc> Increasing con cutoff atoms    99  103 from     0.83969E-02 to     0.90931E-02 ref=     3.6877    
 checkperc> Increasing con cutoff atoms   101  103 from     0.13540E-02 to     0.13984E-02 ref=     1.4091    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     1746.6    
 decide> The unconnected minima in the chain and their distances are:
     6        8.41    14    10        7.46    13    15        9.01     1 
 

 tryconnect> Interpolation for minima 6_F and 14_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -520.3086906     RMS=.8116738179     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      6    14 dist=   15.44     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0387 Dev= 0.41% S= 8.45 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     628 steps. Energy=    -532.6045748       time=       1.52
 Minus side of path:                     576 steps. Energy=    -531.7738627       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6045748 0.83770         -531.7668738 0.69888E-02     -531.7738627   8.564   8.410   3.606  29.670
        Known (#14)                                             Known (#6)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 10_F and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    87
 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=    -500.3777017     RMS=14.12520049     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   14.75     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.2081 Dev= 1.61% S= 8.14 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.99

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     622 steps. Energy=    -532.6045748       time=       1.50
 Minus side of path:                     616 steps. Energy=    -531.7738627       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6045748 0.83770         -531.7668738 0.69888E-02     -531.7738627   8.564   8.410   3.606  29.674
        Known (#13)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     72 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -498.9587106     RMS=18.59447592     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   17.23     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.1636 Dev= 1.87% S= 9.82 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     636 steps. Energy=    -529.2977480       time=       1.54
 Minus side of path:                     650 steps. Energy=    -529.8430551       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.2977480 0.22461         -529.0731397 0.76992         -529.8430551   7.652   4.899  30.819   3.472
        Known (#1)                                              *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    24   26 from     0.36996E-02 to     0.37268E-02 ref=     1.4727    
 checkperc> Increasing con cutoff atoms    71   74 from     0.61561E-01 to     0.62102E-01 ref=     2.8619    
 checkperc> Increasing con cutoff atoms    72   76 from     0.36660E-01 to     0.38100E-01 ref=     2.4629    
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     408.00    
 decide> The unconnected minima in the chain and their distances are:
    10        2.97    16    12        7.25    17 
 

 tryconnect> Interpolation for minima 10_F 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -526.5593540     RMS=.4017687672     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     10    16 dist=   4.462     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.8419 Dev= 3.45% S= 3.92 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   8.89

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     763 steps. Energy=    -532.2516574       time=       1.91
 Minus side of path:                     747 steps. Energy=    -532.7743576       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2516574  2.8594         -529.3922685  3.3821         -532.7743576  32.048  29.724   1.747  61.247
        Known (#10)                                             *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms    27   28 from     0.21204E-01 to     0.21240E-01 ref=     2.1283    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14883E-02 to     0.15205E-02 ref=     1.0821    
 Unconnected minimum 18 found its way to F 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=    97
 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=    -514.5821815     RMS=11.15514291     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     12    17 dist=   14.96     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1349 Dev= 1.01% S= 7.41 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.92
 isnewts> transition state is the same as number       13 energy=     -529.4684010663
 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:                     575 steps. Energy=    -531.3899566       time=       1.37
 Minus side of path:                     674 steps. Energy=    -529.9905163       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  1.9216         -529.4684011 0.52212         -529.9905163  11.678   9.651   2.509  42.650
        Known (#12)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     543.96    
 decide> The unconnected minima in the chain and their distances are:
    10        2.97    16    15        7.88    17 
 

 tryconnect> Interpolation for minima 10_F and 16_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -526.5091818     RMS=2.775676334     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     10    16 dist=   4.100     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      146.3563092    
 Double-ended search iterations= 315 RMS= 1.7806 Dev= 6.09% S= 3.78 time= 5.74
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     661 steps. Energy=    -532.2516574       time=       1.62
 Minus side of path:                     606 steps. Energy=    -532.6045748       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2516574  8.1959         -524.0557893  8.5488         -532.6045748   8.732   7.456   3.174  33.714
        Known (#10)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 15_F 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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -524.5112825     RMS=.9822297947E-01 images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     15    17 dist=   10.49     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.0804 Dev= 0.29% S= 7.89 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.41

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     619 steps. Energy=    -529.9905163       time=       1.49
 Minus side of path:                     624 steps. Energy=    -529.8430551       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9905163 0.19351         -529.7970027 0.46052E-01     -529.8430551   7.992   7.884   1.738  61.556
        Known (#15)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -529.2977480 0.22461        -529.0731397 0.76992        -529.8430551   7.652   4.899  30.819   3.472
  20     -529.8430551 0.46052E-01    -529.7970027 0.19351        -529.9905163   7.992   7.884   1.738  61.556
  13     -529.9905163 0.52212        -529.4684011  1.9216        -531.3899566  11.678   9.651   2.510  42.635
  10     -531.3899566 0.44667        -530.9432910  1.6613        -532.6045748   5.895   5.415  11.516   9.291
  19     -532.6045748  8.5488        -524.0557893  8.1959        -532.2516574   8.732   7.456   3.174  33.714
  12     -532.2516574  5.3137        -526.9379465  5.6666        -532.6045748  23.315  12.292   9.239  11.582
  14     -532.6045748 0.83770        -531.7668738 0.69888E-02    -531.7738627   8.564   8.410   3.606  29.670
   3     -531.7738627  3.9747        -527.7991972  3.9624        -531.7615936  33.501  31.644   1.941  55.115
   8     -531.7615936  1.2854        -530.4761454 0.51590E-01    -530.5277354   8.285   7.658   3.920  27.294
   5     -530.5277354 0.56523        -529.9625018 0.24789        -530.2103900  10.329   9.877   2.739  39.062
  11     -530.2103900 0.68341E-02    -530.2035560 0.17311E-01    -530.2208670   3.952   3.944   2.708  39.509
   1     -530.2208670  1.4824        -528.7384622  3.1527        -531.8911926  25.925  21.090   1.914  55.903
   2     -531.8911926  1.5753        -530.3158963  1.8335        -532.1493765   8.730   7.606   3.162  33.842
   4     -532.1493765  1.6511        -530.4982893 0.78053        -531.2788149   7.107   4.749  31.257   3.423

 Number of TS in the path       =     14
 Number of cycles               =      8

 Elapsed time=                               257.22
 OPTIM> # of energy calls=                         40 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             70695 time=         140.13 %= 54.5
 OPTIM> # of energy+gradient+Hessian calls=      1152 time=          61.59 %= 23.9
