
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:15:19
  [-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=    -535.3856662     RMS force=    0.9703395171E-06
 OPTIM> Final energy  =    -536.4786426     RMS force=    0.9109119542E-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      96.25466573    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5927.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.00     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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    201 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    226 steps, energy/image=    -519.2652049     RMS=1.390283913     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.04     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1837 Dev= 0.67% S= 24.15 time= 2.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     693 steps. Energy=    -535.9666195       time=       1.77
 Minus side of path:                     646 steps. Energy=    -536.4786426       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  2.0317         -533.9348836  2.5438         -536.4786426  15.899   9.608  11.580   9.240
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4971.1    
 decide> The unconnected minima in the chain and their distances are:
     3       16.98     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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    181 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    206 steps, energy/image=    -514.4553630     RMS=1.322163572     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   21.25     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2406 Dev= 0.75% S= 22.61 time= 2.59
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     9942.2    
 decide> The unconnected minima in the chain and their distances are:
     3       16.98     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    174 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    199 steps, energy/image=    -525.6482078     RMS=1.747553885     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   26.53     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.2130 Dev= 3.61% S= 26.35 time= 38.74
 Following    2 images are candidates for TS:   12   14  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=  15.36
 isnewts> transition state is the same as number        2 energy=     -532.2576661313
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     639 steps. Energy=    -534.7219901       time=       1.57
 Minus side of path:                     662 steps. Energy=    -535.6518376       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.024  13.284   5.192  20.608
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     1    5 from     0.19454E-02 to     0.20186E-02 ref=     1.4825    
 checkperc> Increasing con cutoff atoms     2    5 from     0.30562E-02 to     0.32180E-02 ref=     2.0610    
 checkperc> Increasing con cutoff atoms     5    6 from     0.62120E-03 to     0.63846E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.40394E-02 ref=     1.5207    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     645 steps. Energy=    -534.7219901       time=       1.57
 Minus side of path:                     644 steps. Energy=    -535.6518376       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  2.4643         -532.2576661  3.3942         -535.6518376  17.169  13.444   4.657  22.975
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3196.3    
 decide> The unconnected minima in the chain and their distances are:
     3       11.07     4     4       12.18     1 
 

 tryconnect> Interpolation for minima 3_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -491.5167238     RMS=16.07573436     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   17.11     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.4941 Dev= 0.97% S= 11.75 time= 1.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     818 steps. Energy=    -534.7219901       time=       2.10
 Minus side of path:                     645 steps. Energy=    -535.3276239       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.23654         -534.4854527 0.84217         -535.3276239  16.104  13.201   3.177  33.682
        Known (#4)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   18 from     0.19324E-02 to     0.20456E-02 ref=     1.2257    
 checkperc> Increasing con cutoff atoms    28   30 from     0.72256E-03 to     0.15063E-02 ref=     1.0910    
 checkperc> Increasing con cutoff atoms    38   41 from     0.18263E-01 to     0.18350E-01 ref=     2.1032    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.76998E-02 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    97   99 from     0.22582E-01 to     0.23601E-01 ref=     2.6464    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.23680E-01 ref=     2.6387    
 checkperc> Increasing con cutoff atoms   105  107 from     0.10052E-02 to     0.10187E-02 ref=     1.2536    
 Connection established between members of the U 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    173 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    198 steps, energy/image=    -520.4874495     RMS=1.041961023     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.42     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3484 Dev= 1.77% S= 19.38 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     773 steps. Energy=    -535.9666195       time=       1.98
 Minus side of path:                     660 steps. Energy=    -535.6134599       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  3.8209         -532.1457596  3.4677         -535.6134599  24.638  17.711   2.753  38.872
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3679.2    
 decide> The unconnected minima in the chain and their distances are:
     7        1.71     5     4       12.18     1 
 

 tryconnect> Interpolation for minima 5_U and 7_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=   106
 intlbfgs> Freezing     92 atoms
 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=    -527.3455698     RMS=.4506664605     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   2.518     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1826 Dev= 2.27% S= 2.28 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     604 steps. Energy=    -535.6518376       time=       1.49
 Minus side of path:                     628 steps. Energy=    -535.6134599       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6518376  8.7825         -526.8692965  8.7442         -535.6134599   2.420   1.710  93.980   1.139
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -484.9081224     RMS=3.032866419     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   26.00     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.4033 Dev= 5.02% S= 23.75 time= 38.10
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.01
 isnewts> transition state is the same as number        2 energy=     -532.2576661313
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5115.3    
 decide> The unconnected minima in the chain and their distances are:
     7       17.19     1 
 

 tryconnect> Interpolation for minima 1_S and 7_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -522.7980116     RMS=1.244825405     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   22.51     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.8464 Dev= 0.54% S= 20.20 time= 2.61
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         79
 DNEB run yielded 2 true transition state(s) time=  15.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1041 steps. Energy=    -535.9666195       time=       3.87
 Minus side of path:                     684 steps. Energy=    -535.4648721       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  2.3858         -533.5807972  1.8841         -535.4648721  28.092  21.109   3.014  35.501
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     890 steps. Energy=    -534.7219901       time=       3.12
 Minus side of path:                     673 steps. Energy=    -535.4215294       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  1.2596         -533.4624175  1.9591         -535.4215294  22.162  16.513   4.517  23.690
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    93  102 from     0.49904E-02 to     0.51347E-02 ref=     3.4216    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     602.97    
 decide> The unconnected minima in the chain and their distances are:
     7        5.26    11    10        7.69     1 
 

 tryconnect> Interpolation for minima 7_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.3934462     RMS=4.939000056     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   12.91     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.3475 Dev= 1.20% S= 5.37 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.03

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     634 steps. Energy=    -535.4215294       time=       1.77
 Minus side of path:                     657 steps. Energy=    -535.6134599       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4215294 0.15472E-01     -535.4060571 0.20740         -535.6134599   5.420   5.263  15.274   7.006
        Known (#11)                                             Known (#7)
 Unconnected minimum 11 found its way to F set.

 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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -509.8435390     RMS=12.96726368     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   14.69     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1952 Dev= 0.94% S= 8.45 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=  13.83

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     642 steps. Energy=    -534.2238820       time=       1.66
 Minus side of path:                     803 steps. Energy=    -534.7219901       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2238820 0.41987         -533.8040167 0.91797         -534.7219901  12.672   6.415  10.309  10.379
        *NEW* (Placed in 12)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    12   14 from     0.38331E-02 to     0.39806E-02 ref=     1.5433    
 checkperc> Increasing con cutoff atoms    90  101 from     0.13212E-01 to     0.13312E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  103 from     0.16258E-01 to     0.16463E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms   102  103 from     0.39876E-02 to     0.42148E-02 ref=     2.1648    
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     505.13    
 decide> The unconnected minima in the chain and their distances are:
    12        7.96     1 
 

 tryconnect> Interpolation for minima 1_S and 12_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -493.3133131     RMS=17.15053429     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   14.84     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 7.0044 Dev= 3.46% S= 8.82 time= 1.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     592 steps. Energy=    -534.2238820       time=       1.63
 Minus side of path:                     698 steps. Energy=    -534.7219901       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2238820 0.10554E-01     -534.2133283 0.50866         -534.7219901   7.235   6.404  10.939   9.782
        Known (#12)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     913.59    
 decide> The unconnected minima in the chain and their distances are:
    10        7.69     1 
 

 tryconnect> Interpolation for minima 1_S and 10_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -510.5975210     RMS=4.945578237     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   16.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 805 RMS= 0.8884 Dev= 5.33% S= 8.42 time= 38.15
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     810 steps. Energy=    -534.7219901       time=       2.07
 Minus side of path:                     615 steps. Energy=    -535.9666195       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  7.0537         -527.6683136  8.2983         -535.9666195  13.016  11.067   2.169  49.342
        Known (#10)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1010.3    
 decide> The unconnected minima in the chain and their distances are:
    12        7.96     1 
 

 tryconnect> Interpolation for minima 1_S and 12_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -500.8326047     RMS=11.60684851     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   16.70     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.6878 Dev= 5.11% S= 12.05 time= 37.84
 Following    2 images are candidates for TS:   12   21  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   6.55
 isnewts> transition state is the same as number       12 energy=     -527.6683136441
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -534.2133282574
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     815 steps. Energy=    -534.7219901       time=       2.43
 Minus side of path:                     630 steps. Energy=    -535.9666195       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901  7.0537         -527.6683136  8.2983         -535.9666195  13.016  11.067   2.169  49.335
        Known (#10)                                             Known (#8)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     611 steps. Energy=    -534.2238820       time=       1.50
 Minus side of path:                     711 steps. Energy=    -534.7219901       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2238820 0.10554E-01     -534.2133283 0.50866         -534.7219901   7.235   6.404  10.938   9.782
        Known (#12)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2671.4    
 decide> The unconnected minima in the chain and their distances are:
     8       13.86     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -525.6000872     RMS=3.394498980     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   19.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 4.7292 Dev= 0.96% S= 14.05 time= 1.82
 Following    2 images are candidates for TS:    1    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   8.32
 isnewts> transition state is the same as number       15 energy=     -535.2690760177
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     710 steps. Energy=    -535.9666195       time=       1.80
 Minus side of path:                     620 steps. Energy=    -535.3856662       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195 0.69754         -535.2690760 0.11659         -535.3856662  14.795  13.865   2.485  43.058
        Known (#8)                                              Known (#1)

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     708 steps. Energy=    -535.9666195       time=       1.75
 Minus side of path:                     617 steps. Energy=    -535.3856662       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195 0.69754         -535.2690760 0.11659         -535.3856662  14.795  13.866   2.477  43.190
        Known (#8)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -535.3856662 0.11659        -535.2690760 0.69754        -535.9666195  14.795  13.865   2.485  43.058
  12     -535.9666195  8.2983        -527.6683136  7.0537        -534.7219901  13.016  11.067   2.169  49.342
   8     -534.7219901  1.2596        -533.4624175  1.9591        -535.4215294  22.162  16.513   4.517  23.690
   9     -535.4215294 0.15472E-01    -535.4060571 0.20740        -535.6134599   5.420   5.263  15.274   7.006
   5     -535.6134599  3.4677        -532.1457596  3.8209        -535.9666195  24.638  17.711   2.753  38.872
   1     -535.9666195  2.0317        -533.9348836  2.5438        -536.4786426  15.899   9.608  11.580   9.240

 Number of TS in the path       =      6
 Number of cycles               =     11

 Elapsed time=                               366.60
 OPTIM> # of energy calls=                         28 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=            121063 time=         243.56 %= 66.4
 OPTIM> # of energy+gradient+Hessian calls=      1118 time=          63.50 %= 17.3
