
 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 09:27:35
  [-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=    -533.9330584     RMS force=    0.9619652859E-06
 OPTIM> Final energy  =    -532.4369020     RMS force=    0.9305464924E-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      97.94868592    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1451.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    443 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    468 steps, energy/image=    -467.2487269     RMS=7.290525409     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   21.54     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.3240 Dev= 1.58% S= 19.13 time= 2.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=  16.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     826 steps. Energy=    -535.5910788       time=       2.26
 Minus side of path:                     637 steps. Energy=    -533.3022531       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  3.8402         -531.7508884  1.5514         -533.3022531  31.967  28.800   4.336  24.678
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    55   57 from     0.60751E-02 to     0.61211E-02 ref=     1.4718    
 checkperc> Increasing con cutoff atoms    56   57 from     0.22482E-01 to     0.23665E-01 ref=     2.1305    
 checkperc> Increasing con cutoff atoms    57   70 from     0.64753E-02 to     0.65898E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms    64   65 from     0.20782E-01 to     0.20838E-01 ref=     2.1456    
 checkperc> Increasing con cutoff atoms    72   74 from     0.62975E-02 to     0.63923E-02 ref=     1.4722    
 checkperc> Increasing con cutoff atoms    96  102 from     0.50241E-02 to     0.56824E-02 ref=     3.4192    
 checkperc> Increasing con cutoff atoms    98  102 from     0.61732E-02 to     0.71064E-02 ref=     2.1608    
 checkperc> Increasing con cutoff atoms   101  102 from     0.15984E-02 to     0.16071E-02 ref=     1.0799    
 checkperc> Increasing con cutoff atoms    98  101 from     0.16782E-02 to     0.17404E-02 ref=     1.4120    
 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=     2079.8    
 decide> The unconnected minima in the chain and their distances are:
     2        8.08     4     4       11.47     1 
 

 tryconnect> Interpolation for minima 2_F and 4_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     76 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -524.9531861     RMS=.9436189218     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   10.59     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2549 Dev= 2.42% S= 10.15 time= 0.65
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   7.91

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     646 steps. Energy=    -532.4369020       time=       1.57
 Minus side of path:                     657 steps. Energy=    -533.9330584       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4369020 0.61485E-01     -532.3754170  1.5576         -533.9330584   6.494   5.297  30.292   3.532
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     640 steps. Energy=    -533.9330584       time=       1.56
 Minus side of path:                     625 steps. Energy=    -533.7776849       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584 0.39316         -533.5399024 0.23778         -533.7776849   5.406   4.345   6.459  16.567
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    19   21 from     0.41175E-02 to     0.41309E-02 ref=     1.0133    
 checkperc> Increasing con cutoff atoms    71   74 from     0.56473E-01 to     0.57203E-01 ref=     2.8475    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=    92
 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=    -523.5675354     RMS=.6610187391     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.35     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 2.5605 Dev= 1.19% S= 17.37 time= 1.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   9.07

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     841 steps. Energy=    -535.6984321       time=       2.17
 Minus side of path:                     610 steps. Energy=    -533.9291306       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6984321  1.8960         -533.8024135 0.12672         -533.9291306  19.725  18.610   3.052  35.053
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    70   74 from     0.29496E-01 to     0.30044E-01 ref=     2.4960    
 checkperc> Increasing con cutoff atoms    96  102 from     0.56824E-02 to     0.59064E-02 ref=     3.4192    
 checkperc> Increasing con cutoff atoms    98  102 from     0.71064E-02 to     0.72875E-02 ref=     2.1608    
 checkperc> Increasing con cutoff atoms   101  102 from     0.16071E-02 to     0.16180E-02 ref=     1.0799    
 checkperc> Increasing con cutoff atoms    17   20 from     0.15086E-01 to     0.15331E-01 ref=     2.0125    
 checkperc> Increasing con cutoff atoms    18   20 from     0.24604E-01 to     0.25974E-01 ref=     2.4239    
 checkperc> Increasing con cutoff atoms    55   70 from     0.54677E-01 to     0.60417E-01 ref=     2.4987    
 checkperc> Increasing con cutoff atoms    57   70 from     0.65898E-02 to     0.68908E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms    74   84 from     0.63560E-02 to     0.70911E-02 ref=     1.5484    
 checkperc> Increasing con cutoff atoms    86   89 from     0.22518E-01 to     0.28087E-01 ref=     2.0842    
 checkperc> Increasing con cutoff atoms    94  103 from     0.25683E-02 to     0.30805E-02 ref=     2.4380    
 checkperc> Increasing con cutoff atoms    94  104 from     0.32270E-02 to     0.53034E-02 ref=     3.4189    
 checkperc> Increasing con cutoff atoms    96  104 from     0.43759E-02 to     0.67741E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45541E-02 to     0.65763E-02 ref=     4.9816    
 checkperc> Increasing con cutoff atoms   103  104 from     0.14068E-02 to     0.28450E-02 ref=     1.0822    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1005.5    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 1_S and 5_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    99
 intlbfgs> Backtracking      2 steps, current active atoms=   104
 intlbfgs> switch on true potential at step   1209 fraction=    0.990000 images=     2 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1234 steps, energy/image=    -520.9265414     RMS=1.591278506     images=   2
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   15.19     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2949 Dev= 1.39% S= 16.72 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     853 steps. Energy=    -536.0481429       time=       2.23
 Minus side of path:                     629 steps. Energy=    -533.8809487       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0481429  2.2196         -533.8285587 0.52390E-01     -533.8809487  19.998  19.170   3.168  33.780
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    18   20 from     0.25974E-01 to     0.26232E-01 ref=     2.4239    
 checkperc> Increasing con cutoff atoms    55   70 from     0.60417E-01 to     0.61715E-01 ref=     2.4987    
 checkperc> Increasing con cutoff atoms    94   95 from     0.19210E-02 to     0.22542E-02 ref=     1.0818    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1294.2    
 decide> The unconnected minima in the chain and their distances are:
     6       10.80     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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    133 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    158 steps, energy/image=    -523.6025400     RMS=.8271380130     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   16.67     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1756 Dev= 0.88% S= 17.64 time= 1.77
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  30.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2011.0    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 1_S and 5_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    190 fraction=    0.990000 images=     8 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    215 steps, energy/image=    -525.6468456     RMS=1.506379558     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   15.77     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0656 Dev= 3.21% S= 20.62 time= 37.27
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     637 steps. Energy=    -533.8808526       time=       1.55
 Minus side of path:                     657 steps. Energy=    -533.9291306       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8808526  8.6816         -525.1992128  8.7299         -533.9291306   2.581   1.913  84.372   1.268
        *NEW* (Placed in 11)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    18   20 from     0.26232E-01 to     0.26245E-01 ref=     2.4239    
 checkperc> Increasing con cutoff atoms    55   70 from     0.61715E-01 to     0.61727E-01 ref=     2.4987    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2588.4    
 decide> The unconnected minima in the chain and their distances are:
     6       10.80     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -526.7438906     RMS=1.559701172     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   17.86     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.2710 Dev= 5.96% S= 19.40 time= 37.40
 Following    2 images are candidates for TS:   10   15  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  11.36
 isnewts> transition state is the same as number        5 energy=     -533.8285587490
 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:                     852 steps. Energy=    -536.0481429       time=       2.35
 Minus side of path:                     635 steps. Energy=    -533.8809487       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0481429  2.2196         -533.8285587 0.52390E-01     -533.8809487  19.992  19.163   3.180  33.647
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     650 steps. Energy=    -533.7776849       time=       1.61
 Minus side of path:                     653 steps. Energy=    -533.3022531       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7776849  8.7374         -525.0402495  8.2620         -533.3022531   4.364   3.409  21.825   4.903
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2902.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    201 fraction=    0.990000 images=    14 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    226 steps, energy/image=    -524.9952485     RMS=1.633043304     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.29     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0814 Dev= 2.79% S= 21.57 time= 37.28
 Following    2 images are candidates for TS:   15   22  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   6.25
 isnewts> transition state is the same as number        2 energy=     -532.3754169793
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     964 steps. Energy=    -535.5910788       time=       2.58
 Minus side of path:                     646 steps. Energy=    -533.9330584       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  11.339         -524.2517209  9.6813         -533.9330584  27.645  26.698   3.808  28.100
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -532.4369020       time=       1.54
 Minus side of path:                     673 steps. Energy=    -533.9330584       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4369020 0.61485E-01     -532.3754170  1.5576         -533.9330584   6.494   5.297  30.280   3.534
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3098.3    
 decide> The unconnected minima in the chain and their distances are:
     4       11.47     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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    125 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    150 steps, energy/image=    -525.9636129     RMS=.6252015469     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   37.83     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0212 Dev= 6.50% S= 22.52 time= 37.27
 Following    2 images are candidates for TS:   10   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  29.42

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     799 steps. Energy=    -533.8809487       time=       2.03
 Minus side of path:                     660 steps. Energy=    -533.3022531       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8809487  1.8402         -532.0407891  1.2615         -533.3022531  21.795  19.097   3.553  30.112
        Known (#10)                                             Known (#4)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4501.8    
 decide> The unconnected minima in the chain and their distances are:
    10       16.49     1 
 

 tryconnect> Interpolation for minima 1_S and 10_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=    69
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     70 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     95 steps, energy/image=    -524.4416323     RMS=1.241499538     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   18.66     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0649 Dev= 0.25% S= 17.09 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     869 steps. Energy=    -536.0481429       time=       2.25
 Minus side of path:                     642 steps. Energy=    -533.9330584       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0481429  3.0414         -533.0067529 0.92631         -533.9330584  29.578  27.031   3.327  32.160
        Known (#9)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -533.9330584 0.92631        -533.0067529  3.0414        -536.0481429  29.578  27.031   3.327  32.160
   5     -536.0481429  2.2196        -533.8285587 0.52390E-01    -533.8809487  19.998  19.170   3.168  33.780
  11     -533.8809487  1.8402        -532.0407891  1.2615        -533.3022531  21.795  19.097   3.553  30.112
   8     -533.3022531  8.2620        -525.0402495  8.7374        -533.7776849   4.364   3.409  21.825   4.903
   3     -533.7776849 0.23778        -533.5399024 0.39316        -533.9330584   5.406   4.345   6.459  16.567
   2     -533.9330584  1.5576        -532.3754170 0.61485E-01    -532.4369020   6.494   5.297  30.292   3.532

 Number of TS in the path       =      6
 Number of cycles               =      9

 Elapsed time=                               339.22
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            111916 time=         221.12 %= 65.2
 OPTIM> # of energy+gradient+Hessian calls=      1159 time=          62.29 %= 18.4
