
 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 05/28/2012 at 09:26:55
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 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=    -531.4254363     RMS force=    0.9187352584E-06
 OPTIM> Final energy  =    -533.4937306     RMS force=    0.8869974862E-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      76.87525472    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2392.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.30     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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    320 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    345 steps, energy/image=    -515.7069090     RMS=3.370705052     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   20.15     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.2154 Dev= 2.89% S= 21.54 time= 2.59
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     654 steps. Energy=    -533.5516165       time=       1.63
 Minus side of path:                     683 steps. Energy=    -531.4063413       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5516165  5.6958         -527.8557851  3.5506         -531.4063413  15.978   7.758  19.772   5.412
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     8   10 from     0.23688E-02 to     0.23768E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    10   14 from     0.29944E-01 to     0.30081E-01 ref=     2.4535    
 checkperc> Increasing con cutoff atoms    13   26 from     0.69216E-01 to     0.74269E-01 ref=     3.9966    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2136.8    
 decide> The unconnected minima in the chain and their distances are:
     2        4.06     3     4       12.66     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=   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=    -528.0197956     RMS=.1823217173     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   5.361     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2477 Dev= 0.70% S= 4.29 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     593 steps. Energy=    -533.4937306       time=       1.46
 Minus side of path:                     599 steps. Energy=    -533.5516165       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306 0.92272E-01     -533.4014583 0.15016         -533.5516165   4.458   4.060  28.626   3.738
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -519.8490078     RMS=1.025248776     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   18.54     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.5024 Dev= 1.94% S= 18.78 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  11.79

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     538 steps. Energy=    -531.9031508       time=       1.29
 Minus side of path:                     593 steps. Energy=    -532.1132612       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9031508 0.10795         -531.7952043 0.31806         -532.1132612   2.928   2.630   8.080  13.242
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    13   26 from     0.74269E-01 to     0.74346E-01 ref=     3.9966    
 checkperc> Increasing con cutoff atoms     8   10 from     0.23768E-02 to     0.24609E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    13   24 from     0.77443E-01 to     0.78574E-01 ref=     2.5412    
 checkperc> Increasing con cutoff atoms    13   26 from     0.74346E-01 to     0.78336E-01 ref=     3.9966    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14617E-02 to     0.15916E-02 ref=     1.4123    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2607.7    
 decide> The unconnected minima in the chain and their distances are:
     3       13.69     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    238 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    263 steps, energy/image=    -516.0950172     RMS=1.379728133     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.52     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4039 Dev= 1.28% S= 20.13 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     637 steps. Energy=    -532.2504463       time=       1.56
 Minus side of path:                     630 steps. Energy=    -532.2557198       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2504463  2.7120         -529.5384573  2.7173         -532.2557198  16.673  10.176  15.389   6.953
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    10   14 from     0.30081E-01 to     0.30083E-01 ref=     2.4535    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4139.6    
 decide> The unconnected minima in the chain and their distances are:
     4       12.66     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    163 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    188 steps, energy/image=    -523.5946438     RMS=1.362657884     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.88     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.2568 Dev= 5.68% S= 22.33 time= 37.97
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  11.43

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     616 steps. Energy=    -531.3998968       time=       1.48
 Minus side of path:                     671 steps. Energy=    -531.9822187       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3998968 0.56438         -530.8355171  1.1467         -531.9822187  19.314  18.241   6.012  17.798
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    10   14 from     0.30083E-01 to     0.31784E-01 ref=     2.4535    
 checkperc> Increasing con cutoff atoms    91   99 from     0.50861E-01 to     0.54774E-01 ref=     6.1216    
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     636 steps. Energy=    -531.5553635       time=       1.54
 Minus side of path:                     648 steps. Energy=    -531.5497611       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5553635  2.7087         -528.8466937  2.7031         -531.5497611  17.105  10.174  15.604   6.857
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4785.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.30     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    120 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    145 steps, energy/image=    -523.3775316     RMS=1.269697097     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.67     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.1730 Dev= 3.90% S= 23.87 time= 37.81
 Following    2 images are candidates for TS:   13   19  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=  10.37
 isnewts> transition state is the same as number        1 energy=     -527.8557850917
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     617 steps. Energy=    -531.2812720       time=       1.49
 Minus side of path:                     714 steps. Energy=    -531.5177637       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2812720  8.8802         -522.4010390  9.1167         -531.5177637   9.749   4.848   2.886  37.071
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    96   98 from     0.15916E-02 to     0.16089E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    99  102 from     0.18986E-01 to     0.19438E-01 ref=     2.6446    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     643 steps. Energy=    -533.5516165       time=       1.58
 Minus side of path:                     689 steps. Energy=    -531.4063413       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5516165  5.6958         -527.8557851  3.5506         -531.4063413  15.979   7.762  19.706   5.430
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1704.5    
 decide> The unconnected minima in the chain and their distances are:
     4        4.17    13    14       11.70     1 
 

 tryconnect> Interpolation for minima 4_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=   103
 intlbfgs> Freezing     92 atoms
 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=    -525.9632583     RMS=.3476244869     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      4    13 dist=   4.876     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2181 Dev= 0.17% S= 4.45 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     622 steps. Energy=    -531.4063413       time=       1.52
 Minus side of path:                     603 steps. Energy=    -531.2812720       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4063413 0.22320         -531.1831398 0.98132E-01     -531.2812720   4.695   4.172  25.831   4.142
        Known (#4)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 1_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   103
 intlbfgs> switch on true potential at step    480 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    505 steps, energy/image=    -423.3971612     RMS=26.54741338     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      1    14 dist=   23.23     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 5.3274 Dev= 1.10% S= 17.90 time= 2.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     653 steps. Energy=    -531.5177637       time=       1.59
 Minus side of path:                     718 steps. Energy=    -531.4036700       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5177637  4.2766         -527.2411172  4.1626         -531.4036700  23.452  18.397   6.068  17.635
        Known (#14)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    10   14 from     0.31784E-01 to     0.31804E-01 ref=     2.4535    
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1845.1    
 decide> The unconnected minima in the chain and their distances are:
    13       12.18     1 
 

 tryconnect> Interpolation for minima 1_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=    87
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    153 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    178 steps, energy/image=    -518.9792746     RMS=.9649130806     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   18.23     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.7142 Dev= 0.59% S= 18.34 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.82
 isnewts> transition state is the same as number       10 energy=     -527.2411171881
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     633 steps. Energy=    -531.5177637       time=       1.53
 Minus side of path:                     745 steps. Energy=    -531.4036700       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5177637  4.2766         -527.2411172  4.1626         -531.4036700  23.451  18.397   6.067  17.637
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2741.2    
 decide> The unconnected minima in the chain and their distances are:
    15       13.98     1 
 

 tryconnect> Interpolation for minima 1_S and 15_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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -522.9899090     RMS=1.896571270     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   19.72     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1003 Dev= 0.90% S= 14.20 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     607 steps. Energy=    -531.4036700       time=       1.46
 Minus side of path:                     578 steps. Energy=    -530.8627916       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4036700 0.60622         -530.7974534 0.65338E-01     -530.8627916  13.788  13.573   6.193  17.278
        Known (#15)                                             *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    84   86 from     0.40878E-02 to     0.42637E-02 ref=     1.3426    
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1316.6    
 decide> The unconnected minima in the chain and their distances are:
    16       10.95     1 
 

 tryconnect> Interpolation for minima 1_S and 16_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -525.0370587     RMS=.2228256242     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      1    16 dist=   15.78     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.2022 Dev= 1.43% S= 11.03 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     682 steps. Energy=    -533.4937306       time=       1.71
 Minus side of path:                     610 steps. Energy=    -531.2812720       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306  2.3399         -531.1538587 0.12741         -531.2812720  10.103   7.363  19.421   5.509
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     552.53    
 decide> The unconnected minima in the chain and their distances are:
    16        4.88    18    18        7.58     1 
 

 tryconnect> Interpolation for minima 16_F and 18_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 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=    -524.8774673     RMS=.4207188436     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     16    18 dist=   12.51     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.3130 Dev= 3.11% S= 4.89 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     592 steps. Energy=    -530.8627916       time=       1.48
 Minus side of path:                     618 steps. Energy=    -531.2812720       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8627916 0.96094E-01     -530.7666977 0.51457         -531.2812720   5.042   4.876   3.157  33.898
        Known (#16)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 18_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=    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=    -521.2306999     RMS=5.325042217     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      1    18 dist=   14.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0708 Dev= 0.42% S= 7.65 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.37
 isnewts> transition state is the same as number       13 energy=     -531.1538586625
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     694 steps. Energy=    -533.4937306       time=       1.82
 Minus side of path:                     621 steps. Energy=    -531.2812720       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306  2.3399         -531.1538587 0.12741         -531.2812720  10.102   7.362  19.444   5.503
        Known (#17)                                             Known (#18)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     850.47    
 decide> The unconnected minima in the chain and their distances are:
    17        9.46     1 
 

 tryconnect> Interpolation for minima 1_S and 17_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -526.1884778     RMS=.4770910812     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      1    17 dist=   11.40     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2893 Dev= 1.55% S= 11.17 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     556 steps. Energy=    -531.4254363       time=       1.37
 Minus side of path:                     665 steps. Energy=    -533.4937306       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4254363 0.50919E-01     -531.3745174  2.1192         -533.4937306  10.401   9.486  10.335  10.353
        Known (#1)                                              Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -531.4254363 0.50919E-01    -531.3745174  2.1192        -533.4937306  10.401   9.486  10.335  10.353
  13     -533.4937306  2.3399        -531.1538587 0.12741        -531.2812720  10.103   7.363  19.421   5.509
  14     -531.2812720 0.51457        -530.7666977 0.96094E-01    -530.8627916   5.042   4.876   3.157  33.898
  12     -530.8627916 0.65338E-01    -530.7974534 0.60622        -531.4036700  13.788  13.573   6.193  17.278
  10     -531.4036700  4.1626        -527.2411172  4.2766        -531.5177637  23.452  18.397   6.068  17.635
   7     -531.5177637  9.1167        -522.4010390  8.8802        -531.2812720   9.749   4.848   2.886  37.071
   9     -531.2812720 0.98132E-01    -531.1831398 0.22320        -531.4063413   4.695   4.172  25.831   4.142
   1     -531.4063413  3.5506        -527.8557851  5.6958        -533.5516165  15.978   7.758  19.772   5.412
   2     -533.5516165 0.15016        -533.4014583 0.92272E-01    -533.4937306   4.458   4.060  28.626   3.738

 Number of TS in the path       =      9
 Number of cycles               =     11

 Elapsed time=                               238.76
 OPTIM> # of energy calls=                         28 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             78557 time=         156.95 %= 65.7
 OPTIM> # of energy+gradient+Hessian calls=       770 time=          41.87 %= 17.5
