
 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 17:41:48
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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:         0.05000       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=    -448.1337176     RMS force=    0.9712819871E-06
 OPTIM> Final energy  =    -451.6606536     RMS force=    0.9671631547E-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      78.82045538    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.20674E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.05     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=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    701 fraction=    0.990000 images=     7 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    726 steps, energy/image=    -64.94584548     RMS=17.46434394     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   63.76     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 665 RMS= 0.0461 Dev= 6.82% S= 73.48 time= 95.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time= 115.31

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1830 steps. Energy=    -448.8224971       time=      25.96
 Minus side of path:                    2582 steps. Energy=    -450.0750709       time=      47.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8224971 0.65422         -448.1682741  1.9068         -450.0750709  93.786  82.507   2.217  98.340
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    84   85 from     0.42890E-02 to     0.43310E-02 ref=     1.7692    
 checkperc> Increasing con cutoff atoms   105  106 from     0.45032E-02 to     0.45961E-02 ref=     1.0142    
 checkperc> Increasing con cutoff atoms    93   95 from     0.52079E-02 to     0.64809E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.30526E-01 to     0.33965E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28864E-02 to     0.30180E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11018E-01 to     0.12363E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms   107  114 from     0.25745E-01 to     0.26764E-01 ref=     3.8658    
 checkperc> Increasing con cutoff atoms   145  146 from     0.90979E-02 to     0.10021E-01 ref=     2.1355    
 checkperc> Increasing con cutoff atoms   145  153 from     0.10347E-01 to     0.10417E-01 ref=     4.4769    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.20439E-02 ref=     2.4440    
 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=    0.25773E+06
 decide> The unconnected minima in the chain and their distances are:
     2       58.55     4     3       38.30     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    687 fraction=    0.990000 images=     6 time=       1.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    712 steps, energy/image=    -158.1253957     RMS=12.95045815     images=   7
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   62.49     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.6897496597E-01
 Double-ended search iterations= 630 RMS= 0.0202 Dev= 6.03% S= 68.00 time= 85.39
 Following    2 images are candidates for TS:    9   14  
 Failed to converge to TS (number of iterations):        251
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time= 191.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1292 steps. Energy=    -450.5346433       time=      13.91
 Minus side of path:                    1281 steps. Energy=    -450.0750709       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5346433 0.88342         -449.6512250 0.42385         -450.0750709   9.589   8.857  18.962  11.497
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    93   95 from     0.64809E-02 to     0.65771E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.33965E-01 to     0.34119E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   98 from     0.30180E-02 to     0.30292E-02 ref=     1.5283    
 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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    197 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    222 steps, energy/image=    -443.2730791     RMS=.2318361429     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   38.90     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0087 Dev= 0.41% S= 38.81 time= 31.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  49.08

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1476 steps. Energy=    -448.8224971       time=      18.56
 Minus side of path:                    1433 steps. Energy=    -448.8985101       time=      18.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8224971 0.65178         -448.1707157 0.72779         -448.8985101  44.982  42.033   1.610 135.443
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.22609E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.59     5     6       35.35     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    539 fraction=    0.990000 images=     5 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    564 steps, energy/image=    -392.9640731     RMS=1.740739698     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   59.48     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0335 Dev= 1.97% S= 62.90 time= 76.39
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  39.82

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1413 steps. Energy=    -451.4616821       time=      18.11
 Minus side of path:                    1342 steps. Energy=    -449.3965206       time=      17.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4616821  2.4530         -449.0087151 0.38781         -449.3965206  46.836  45.184   1.672 130.383
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    42   46 from     0.39144E-02 to     0.39174E-02 ref=     2.1612    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.83699E-02 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    94   96 from     0.87990E-01 to     0.96237E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    16   40 from     0.25465E-01 to     0.25618E-01 ref=     3.8732    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    191 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    216 steps, energy/image=    -405.6841957     RMS=7.629981699     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   38.50     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0162 Dev= 0.41% S= 36.48 time= 31.97
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  69.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1343 steps. Energy=    -448.1337176       time=      16.70
 Minus side of path:                    1649 steps. Energy=    -449.4477431       time=      23.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1337176 0.18295         -447.9507704  1.4970         -449.4477431  59.249  57.496   2.099 103.868
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4072.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.75     7     8       13.46     9 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   171
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -446.8073003     RMS=.7104098216E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   17.25     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.1736 Dev= 0.72% S= 11.78 time= 6.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  26.69

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1325 steps. Energy=    -451.6606536       time=      16.30
 Minus side of path:                    1264 steps. Energy=    -451.4616821       time=      16.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6606536 0.33078         -451.3298754 0.13181         -451.4616821  12.117  11.748   2.269  96.066
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 8_F and 9_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=   191
 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=    -433.8626366     RMS=6.235481613     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   20.03     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0695 Dev= 0.76% S= 13.96 time= 9.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  31.35

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1296 steps. Energy=    -449.4477431       time=      18.34
 Minus side of path:                    1329 steps. Energy=    -449.8857499       time=      15.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4477431 0.42830         -449.0194437 0.86631         -449.8857499   9.602   8.809  19.557  11.147
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     573.57    
 decide> The unconnected minima in the chain and their distances are:
     8        8.30    10 
 

 tryconnect> Interpolation for minima 8_F and 10_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=   214
 intlbfgs> Freezing    203 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=    -444.8996830     RMS=.1790026058     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   12.21     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.1589 Dev= 0.72% S= 8.33 time= 2.42
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 142.61
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1147.1    
 decide> The unconnected minima in the chain and their distances are:
     8        8.30    10 
 

 tryconnect> Interpolation for minima 8_F and 10_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=   214
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -444.9597061     RMS=.3649216433E-01 images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   11.92     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6569044378E-01
 Double-ended search iterations= 805 RMS= 0.0066 Dev= 5.02% S= 11.03 time= 141.92
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  87.62

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1333 steps. Energy=    -452.0858440       time=      15.94
 Minus side of path:                    1337 steps. Energy=    -449.8857499       time=      16.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0858440  2.5142         -449.5716932 0.31406         -449.8857499  28.889  28.117   1.770 123.144
        *NEW* (Placed in 11)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    14   17 from     0.20376E-01 to     0.20423E-01 ref=     2.0899    
 checkperc> Increasing con cutoff atoms    16   37 from     0.78578E-02 to     0.79138E-02 ref=     2.4213    
 checkperc> Increasing con cutoff atoms    40   44 from     0.24209E-01 to     0.24425E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    40   47 from     0.17796E-01 to     0.17894E-01 ref=     3.4882    
 checkperc> Increasing con cutoff atoms    50   53 from     0.10687E-01 to     0.10691E-01 ref=     2.0100    
 checkperc> Increasing con cutoff atoms    51   54 from     0.44915E-01 to     0.45318E-01 ref=     2.8677    
 checkperc> Increasing con cutoff atoms    83   84 from     0.75815E-03 to     0.10247E-02 ref=     1.0914    
 checkperc> Increasing con cutoff atoms   110  115 from     0.77405E-01 to     0.78501E-01 ref=     2.6782    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4892.8    
 decide> The unconnected minima in the chain and their distances are:
     8       13.46     9 
 

 tryconnect> Interpolation for minima 8_F and 9_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=   191
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -440.8786842     RMS=1.212106257     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   22.67     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0104 Dev= 6.05% S= 16.97 time= 142.02
 Following    2 images are candidates for TS:    2   16  
 Converged to TS (number of iterations):        190
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time= 137.87
 isnewts> transition state is the same as number        8 energy=     -449.5716932476
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -449.0194437222
 tryconnect> Try the path again for ts      2 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:                    1326 steps. Energy=    -449.8857499       time=      16.36
 Minus side of path:                    1342 steps. Energy=    -452.0858440       time=      16.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8857499 0.31406         -449.5716932  2.5142         -452.0858440  28.889  28.117   1.770 123.143
        Known (#10)                                             Known (#11)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1290 steps. Energy=    -449.4477431       time=      14.97
 Minus side of path:                    1326 steps. Energy=    -449.8857499       time=      15.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4477431 0.42830         -449.0194437 0.86631         -449.8857499   9.602   8.809  19.550  11.151
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     21138.    
 decide> The unconnected minima in the chain and their distances are:
     8       27.62    11 
 

 tryconnect> Interpolation for minima 8_F and 11_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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    179 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    204 steps, energy/image=    -397.5657182     RMS=17.16431831     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   32.13     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0457 Dev= 1.50% S= 28.69 time= 21.79
 Following    2 images are candidates for TS:    1    6  
 Converged to TS (number of iterations):        210
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time= 152.60
 isnewts> transition state is the same as number        8 energy=     -449.5716932476
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number        8 energy=     -449.5716932476
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     42275.    
 decide> The unconnected minima in the chain and their distances are:
     8       27.62    11 
 

 tryconnect> Interpolation for minima 8_F and 11_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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    184 fraction=    0.990000 images=    15 time=       2.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    209 steps, energy/image=    -243.1683370     RMS=493.8917857     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   37.06     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4901922056E-01
 Double-ended search iterations= 805 RMS= 0.0100 Dev= 4.75% S= 31.99 time= 141.84
 Following    2 images are candidates for TS:    1   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time= 155.88
 isnewts> transition state is the same as number        8 energy=     -449.5716932477
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     88090.    
 decide> The unconnected minima in the chain and their distances are:
     2       44.45    10 
 

 tryconnect> Interpolation for minima 2_F and 10_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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    400 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    425 steps, energy/image=    -400.5468830     RMS=3.441369351     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   47.48     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0226 Dev= 1.71% S= 46.78 time= 51.70
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.18

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1335 steps. Energy=    -449.8857499       time=      14.04
 Minus side of path:                    1449 steps. Energy=    -451.6606536       time=      15.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8857499 0.64759         -449.2381571  2.4225         -451.6606536  45.781  44.457   1.660 131.291
        Known (#10)                                             Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -448.1337176 0.18295        -447.9507704  1.4970        -449.4477431  59.249  57.496   2.099 103.868
   7     -449.4477431 0.42830        -449.0194437 0.86631        -449.8857499   9.602   8.809  19.557  11.147
  11     -449.8857499 0.64759        -449.2381571  2.4225        -451.6606536  45.781  44.457   1.660 131.291

 Number of TS in the path       =      3
 Number of cycles               =     10

 Elapsed time=                              2499.89
 OPTIM> # of energy calls=                         26 time=           0.20 %=  0.0
 OPTIM> # of energy+gradient calls=            173898 time=        1306.44 %= 52.3
 OPTIM> # of energy+gradient+Hessian calls=      1935 time=         560.86 %= 22.4
