
 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 22:15:45
  [-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=    -532.9274622     RMS force=    0.8490841868E-06
 OPTIM> Final energy  =    -531.3966060     RMS force=    0.7439980433E-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      105.1864921    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1574.1    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -515.9188796     RMS=1.730754832     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.66     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6864 Dev= 3.12% S= 20.58 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     600 steps. Energy=    -528.7216798       time=       1.46
 Minus side of path:                     636 steps. Energy=    -533.3912262       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7216798 0.25401E-01     -528.6962792  4.6949         -533.3912262   7.921   7.729  11.685   9.157
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    40   44 from     0.15230E-01 to     0.26291E-01 ref=     2.1672    
 checkperc> Increasing con cutoff atoms    42   47 from     0.16470E-01 to     0.23951E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    42   48 from     0.31466E-01 to     0.44082E-01 ref=     2.5698    
 checkperc> Increasing con cutoff atoms    43   44 from     0.12386E-01 to     0.12681E-01 ref=     1.7554    
 checkperc> Increasing con cutoff atoms    45   48 from     0.35764E-02 to     0.77968E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    45   50 from     0.12505E-01 to     0.38069E-01 ref=     2.4581    
 checkperc> Increasing con cutoff atoms    45   51 from     0.10248E-01 to     0.29806E-01 ref=     3.3770    
 checkperc> Increasing con cutoff atoms    45   52 from     0.42428E-01 to     0.74744E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   50 from     0.18436E-02 to     0.30962E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57446E-02 to     0.99967E-02 ref=     2.1923    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.28313E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    57   63 from     0.12216     to     0.12240     ref=     2.7984    
 checkperc> Increasing con cutoff atoms    71   72 from     0.15394E-01 to     0.16177E-01 ref=     2.2509    
 checkperc> Increasing con cutoff atoms    95   96 from     0.28313E-02 to     0.31069E-02 ref=     2.1633    
 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=     1508.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.36     3     3       11.15     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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -524.4781570     RMS=.9554111024     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   5.833     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6297 Dev= 0.58% S= 4.87 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.04

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     653 steps. Energy=    -533.3252479       time=       1.60
 Minus side of path:                     627 steps. Energy=    -533.3912262       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3252479  4.6301         -528.6951248  4.6961         -533.3912262   8.299   5.708  27.596   3.877
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.22308E-02 ref=     2.4439    
 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=    93
 intlbfgs> Freezing     92 atoms
 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=    -516.0172203     RMS=1.425002610     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   17.03     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.7599 Dev= 5.08% S= 19.04 time= 1.78
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=  10.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     721 steps. Energy=    -532.9274622       time=       1.80
 Minus side of path:                     732 steps. Energy=    -532.2749167       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  3.1409         -529.7865341  2.4884         -532.2749167  24.464  17.114   4.522  23.665
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    26   29 from     0.13953E-01 to     0.14142E-01 ref=     2.1560    
 checkperc> Increasing con cutoff atoms    48   51 from     0.91566E-02 to     0.91770E-02 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    76   81 from     0.24142E-01 to     0.24976E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    79   80 from     0.21933E-02 to     0.30288E-02 ref=     1.2259    
 checkperc> Increasing con cutoff atoms    90   91 from     0.42471E-03 to     0.46449E-03 ref=     1.0909    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     625 steps. Energy=    -528.7216798       time=       1.53
 Minus side of path:                     644 steps. Energy=    -532.9274622       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7216798  3.3517         -525.3700004  7.5575         -532.9274622   6.236   5.124  21.897   4.887
        Known (#3)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1170.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.36     3     6        9.91     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=    14 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -525.3529464     RMS=.8953536623     images=  13
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   7.119     Attempts, images and iterations=     1    16   560
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 560 RMS= 0.0731 Dev= 4.33% S= 6.37 time= 18.27
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.80

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    515 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    540 steps, energy/image=    -521.6229188     RMS=1.597150394     images=   2
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   15.26     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.3834 Dev= 1.93% S= 16.12 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     730 steps. Energy=    -532.9274622       time=       1.89
 Minus side of path:                     734 steps. Energy=    -532.2749167       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  3.1409         -529.7865341  2.4884         -532.2749167  24.466  17.119   4.508  23.738
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1207.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.89     6     7        9.91     8 
 

 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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -520.5434873     RMS=1.886048192     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   9.548     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.7623 Dev= 2.00% S= 6.92 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.30
 isnewts> transition state is the same as number        4 energy=     -525.3700004354
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     646 steps. Energy=    -533.3912262       time=       1.65
 Minus side of path:                     625 steps. Energy=    -532.9274622       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  8.0212         -525.3700004  7.5575         -532.9274622  11.240   8.998   6.968  15.355
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_U and 8_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    506 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    531 steps, energy/image=    -351.5193937     RMS=100.3474034     images=   2
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   19.76     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.8123 Dev= 2.07% S= 16.98 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.39
 isnewts> transition state is the same as number        5 energy=     -529.7865341062
 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:                     729 steps. Energy=    -532.9274622       time=       1.88
 Minus side of path:                     740 steps. Energy=    -532.2749167       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  3.1409         -529.7865341  2.4884         -532.2749167  24.474  17.149   4.426  24.177
        Known (#1)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2415.0    
 decide> The unconnected minima in the chain and their distances are:
     2        5.89     6     7        9.91     8 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    131 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    156 steps, energy/image=    -524.2194735     RMS=.9987639752     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   11.30     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2686 Dev= 4.08% S= 12.52 time= 38.18
 Following    2 images are candidates for TS:    8   17  
 Converged to TS (number of iterations):        195
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=  21.36
 isnewts> transition state is the same as number        4 energy=     -525.3700004353
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     581 steps. Energy=    -533.3912262       time=       1.39
 Minus side of path:                     662 steps. Energy=    -535.5090219       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262 0.45167         -532.9395538  2.5695         -535.5090219   9.732   6.666  16.302   6.564
        Known (#4)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_U and 8_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    175 fraction=    0.990000 images=     8 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    200 steps, energy/image=    -521.4946160     RMS=27291023.35     images=   7
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   20.64     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.2488 Dev= 5.36% S= 22.56 time= 37.50
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   9.25
 isnewts> transition state is the same as number        3 energy=     -529.7865341059
 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:                     722 steps. Energy=    -532.9274622       time=       1.80
 Minus side of path:                     735 steps. Energy=    -532.2749167       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  3.1409         -529.7865341  2.4884         -532.2749167  24.470  17.135   4.458  24.001
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     781 steps. Energy=    -533.3683880       time=       1.98
 Minus side of path:                     717 steps. Energy=    -532.9274622       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880  10.172         -523.1964670  9.7310         -532.9274622  18.721   7.555   9.721  11.007
        *NEW* (Placed in 10)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    48   51 from     0.91770E-02 to     0.12905E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    49   51 from     0.20643E-01 to     0.28390E-01 ref=     2.3972    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14437E-01 to     0.15620E-01 ref=     2.1579    
 checkperc> Increasing con cutoff atoms    94   98 from     0.22308E-02 to     0.29496E-02 ref=     2.4439    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2225.9    
 decide> The unconnected minima in the chain and their distances are:
     2        8.94     5    10       11.43     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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -524.5166226     RMS=.6538800508     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   10.99     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.2315 Dev= 0.66% S= 9.43 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     676 steps. Energy=    -533.3432834       time=       1.66
 Minus side of path:                     605 steps. Energy=    -531.3274728       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3432834  2.0532         -531.2900885 0.37384E-01     -531.3274728   6.177   5.877   2.627  40.728
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    51   52 from     0.78341E-02 to     0.88887E-02 ref=     1.7609    
 checkperc> Increasing con cutoff atoms    90  100 from     0.16528E-01 to     0.18146E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    93  100 from     0.13728E-01 to     0.16038E-01 ref=     4.6512    
 checkperc> Increasing con cutoff atoms    98  100 from     0.82612E-02 to     0.10006E-01 ref=     1.9529    
 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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -525.1328679     RMS=.4049436234     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   15.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1760 Dev= 1.62% S= 14.50 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     729 steps. Energy=    -532.9274622       time=       1.82
 Minus side of path:                     655 steps. Energy=    -533.3683880       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  2.2915         -530.6359729  2.7324         -533.3683880  16.403  11.492  10.806   9.902
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     338.33    
 decide> The unconnected minima in the chain and their distances are:
     2        6.05    12    12        4.87     5 
 

 tryconnect> Interpolation for minima 2_F 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=    98
 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=    -524.8870525     RMS=.6321999456     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   7.862     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2335 Dev= 0.63% S= 6.16 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     638 steps. Energy=    -531.3081709       time=       1.55
 Minus side of path:                     610 steps. Energy=    -531.4022294       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3081709 0.55543         -530.7527373 0.64949         -531.4022294   6.605   6.053   9.108  11.748
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_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=   103
 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=    -523.8004032     RMS=2.845134205     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      5    12 dist=   12.49     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.1805 Dev= 1.59% S= 4.93 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.84
 isnewts> transition state is the same as number       11 energy=     -531.2900884562
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     654 steps. Energy=    -533.3432834       time=       1.61
 Minus side of path:                     608 steps. Energy=    -531.3274728       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3432834  2.0532         -531.2900885 0.37384E-01     -531.3274728   6.177   5.876   2.628  40.709
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     92.315    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20    14    14        4.49     3 
 

 tryconnect> Interpolation for minima 2_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=   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=    -526.0497925     RMS=.1031444923     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   1.771     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0179 Dev= 0.27% S= 1.20 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=   2.32

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     597 steps. Energy=    -531.3966060       time=       1.45
 Minus side of path:                     593 steps. Energy=    -531.4022294       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060 0.76365E-02     -531.3889694 0.13260E-01     -531.4022294   1.200   1.195   9.901  10.807
        Known (#2)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 14_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=   104
 intlbfgs> Freezing     92 atoms
 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=    -522.3483975     RMS=.6756965631     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   6.044     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0025 Dev= 3.00% S= 4.97 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.34
 isnewts> transition state is the same as number        2 energy=     -528.6951248283
 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:                     646 steps. Energy=    -533.3252479       time=       1.58
 Minus side of path:                     630 steps. Energy=    -533.3912262       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3252479  4.6301         -528.6951248  4.6961         -533.3912262   8.299   5.704  27.424   3.902
        Known (#5)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     118.98    
 decide> The unconnected minima in the chain and their distances are:
    13        4.91     5 
 

 tryconnect> Interpolation for minima 5_S and 13_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=   103
 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=    -527.3640985     RMS=.9488709375     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   6.769     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1628 Dev= 0.16% S= 4.96 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     583 steps. Energy=    -531.3081709       time=       1.40
 Minus side of path:                     589 steps. Energy=    -531.3274728       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3081709 0.38595E-02     -531.3043114 0.23161E-01     -531.3274728   1.095   1.092  10.809   9.900
        Known (#13)                                             Known (#12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     148.86    
 decide> The unconnected minima in the chain and their distances are:
    13        5.29     3 
 

 tryconnect> Interpolation for minima 3_S and 13_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -522.5099167     RMS=.5769275950     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   7.178     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.3057 Dev= 1.23% S= 5.47 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.56
 isnewts> transition state is the same as number        2 energy=     -528.6951248284
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     153.16    
 decide> The unconnected minima in the chain and their distances are:
    12        5.34     3 
 

 tryconnect> Interpolation for minima 3_S and 12_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -522.5860571     RMS=.3369524184     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   7.092     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2691 Dev= 1.21% S= 5.53 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        181
 DNEB run yielded 1 true transition state(s) time=  18.77

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     631 steps. Energy=    -533.0456947       time=       1.53
 Minus side of path:                     606 steps. Energy=    -533.3912262       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0456947 0.23425         -532.8114482 0.57978         -533.3912262   8.623   6.776  14.918   7.172
        *NEW* (Placed in 15)                                    Known (#4)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     181.20    
 decide> The unconnected minima in the chain and their distances are:
    14        4.49     3 
 

 tryconnect> Interpolation for minima 3_S and 14_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -523.0178903     RMS=2.030534136     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   7.590     Attempts, images and iterations=     1    17   595
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 595 RMS= 0.0386 Dev= 3.87% S= 6.64 time= 20.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  15.52
 isnewts> transition state is the same as number       18 energy=     -532.8114481975
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     626 steps. Energy=    -533.0456947       time=       1.53
 Minus side of path:                     634 steps. Energy=    -533.3912262       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0456947 0.23425         -532.8114482 0.57978         -533.3912262   8.623   6.776  14.916   7.174
        Known (#15)                                             Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     214.01    
 decide> The unconnected minima in the chain and their distances are:
    14        5.98     6 
 

 tryconnect> Interpolation for minima 6_S and 14_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     76 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -521.1963701     RMS=.9511469343     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      6    14 dist=   8.798     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8109 Dev= 2.88% S= 7.02 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.05
 isnewts> transition state is the same as number        4 energy=     -525.3700004355
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     232.24    
 decide> The unconnected minima in the chain and their distances are:
    12        4.87     5 
 

 tryconnect> Interpolation for minima 5_S and 12_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -527.3203653     RMS=.7617749304     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      5    12 dist=   7.458     Attempts, images and iterations=     1    17   595
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 595 RMS= 0.0235 Dev= 5.01% S= 6.57 time= 20.54
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.26
 isnewts> transition state is the same as number       11 energy=     -531.2900884562
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     237.96    
 decide> The unconnected minima in the chain and their distances are:
    13        4.91     5 
 

 tryconnect> Interpolation for minima 5_S and 13_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -527.1979331     RMS=1.092502384     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   7.152     Attempts, images and iterations=     1    16   560
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 560 RMS= 0.0311 Dev= 5.22% S= 6.26 time= 18.20
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.75
 isnewts> transition state is the same as number       11 energy=     -531.2900884562
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     251.12    
 decide> The unconnected minima in the chain and their distances are:
    11        6.30     5 
 

 tryconnect> Interpolation for minima 5_S and 11_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=    96
 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=    -527.8400443     RMS=.1080371927     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      5    11 dist=   7.636     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0541 Dev= 0.24% S= 6.31 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.69

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     603 steps. Energy=    -533.3252479       time=       1.47
 Minus side of path:                     615 steps. Energy=    -533.3432834       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3252479 0.11449         -533.2107591 0.13252         -533.3432834   6.467   6.303   3.363  31.820
        Known (#5)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -532.9274622  2.2915        -530.6359729  2.7324        -533.3683880  16.403  11.492  10.806   9.902
  10     -533.3683880  10.172        -523.1964670  9.7310        -532.9274622  18.721   7.555   9.721  11.007
   4     -532.9274622  7.5575        -525.3700004  3.3517        -528.7216798   6.236   5.124  21.897   4.887
   1     -528.7216798 0.25401E-01    -528.6962792  4.6949        -533.3912262   7.921   7.729  11.685   9.157
   2     -533.3912262  4.6961        -528.6951248  4.6301        -533.3252479   8.299   5.708  27.596   3.877
  20     -533.3252479 0.11449        -533.2107591 0.13252        -533.3432834   6.467   6.303   3.363  31.820
  11     -533.3432834  2.0532        -531.2900885 0.37384E-01    -531.3274728   6.177   5.877   2.627  40.728
  17     -531.3274728 0.23161E-01    -531.3043114 0.38595E-02    -531.3081709   1.095   1.092  10.809   9.900
  13     -531.3081709 0.55543        -530.7527373 0.64949        -531.4022294   6.605   6.053   9.108  11.748
  15     -531.4022294 0.13260E-01    -531.3889694 0.76365E-02    -531.3966060   1.200   1.195   9.901  10.807

 Number of TS in the path       =     10
 Number of cycles               =     16

 Elapsed time=                               412.03
 OPTIM> # of energy calls=                         46 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=            131105 time=         261.27 %= 63.4
 OPTIM> # of energy+gradient+Hessian calls=      1501 time=          82.82 %= 20.1
