
 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 22:16:16
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.6176391     RMS force=    0.9810451037E-06
 OPTIM> Final energy  =    -535.7943881     RMS force=    0.8086875872E-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      7.943770738    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     492.39    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -526.3089556     RMS=1.199725424     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   9.205     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6316 Dev= 0.14% S= 8.52 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     926 steps. Energy=    -533.1768303       time=       2.83
 Minus side of path:                     765 steps. Energy=    -533.2019783       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1768303 0.66323         -532.5136037 0.68837         -533.2019783  22.284  14.016   4.244  25.210
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    86   87 from     0.32840E-02 to     0.36442E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.30390E-02 ref=     2.1629    
 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=     841.31    
 decide> The unconnected minima in the chain and their distances are:
     2        5.35     4     4        8.82     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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -513.5862771     RMS=10.35419356     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   13.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.2529 Dev= 2.33% S= 6.25 time= 1.16
 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=  26.78

 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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.9997433     RMS=.2544472963     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   13.50     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0775 Dev= 0.47% S= 9.15 time= 1.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.93
 isnewts> transition state is the same as number        1 energy=     -532.5136036923
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     935 steps. Energy=    -533.1768303       time=       3.22
 Minus side of path:                     756 steps. Energy=    -533.2019783       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1768303 0.66323         -532.5136037 0.68837         -533.2019783  22.281  14.006   4.263  25.097
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     984.79    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -512.0502530     RMS=12.52982556     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.73     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0766 Dev= 3.59% S= 11.74 time= 38.44
 Following    2 images are candidates for TS:    5   15  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.75
 isnewts> transition state is the same as number        1 energy=     -532.5136036921
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     747 steps. Energy=    -533.2019783       time=       2.22
 Minus side of path:                     650 steps. Energy=    -535.7943881       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783  8.7124         -524.4895648  11.305         -535.7943881   8.686   5.347   4.933  21.689
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     919.68    
 decide> The unconnected minima in the chain and their distances are:
     3        9.71     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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     39 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     64 steps, energy/image=    -526.1566590     RMS=.6659037935     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   11.40     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3655 Dev= 0.44% S= 10.97 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        228
 DNEB run yielded 1 true transition state(s) time=  25.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     683 steps. Energy=    -533.1299266       time=       1.68
 Minus side of path:                     633 steps. Energy=    -531.6772092       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1299266  1.5961         -531.5338456 0.14336         -531.6772092  15.813  15.092   2.002  53.444
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    23   24 from     0.11753E-01 to     0.13255E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    55   57 from     0.54815E-02 to     0.67241E-02 ref=     1.4718    
 checkperc> Increasing con cutoff atoms    55   70 from     0.55296E-01 to     0.70291E-01 ref=     2.5088    
 checkperc> Increasing con cutoff atoms    57   70 from     0.57599E-02 to     0.61047E-02 ref=     1.5439    
 checkperc> Increasing con cutoff atoms    55   57 from     0.67241E-02 to     0.72858E-02 ref=     1.4718    
 checkperc> Increasing con cutoff atoms    55   70 from     0.70291E-01 to     0.78020E-01 ref=     2.5088    
 checkperc> Increasing con cutoff atoms    57   62 from     0.38074E-01 to     0.39568E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms    70   72 from     0.43264E-02 to     0.51447E-02 ref=     1.3413    
 checkperc> Increasing con cutoff atoms    74   76 from     0.65539E-02 to     0.67957E-02 ref=     1.5434    
 checkperc> Increasing con cutoff atoms    74   79 from     0.46259E-01 to     0.47058E-01 ref=     2.5833    
 checkperc> Increasing con cutoff atoms    76   78 from     0.13230E-02 to     0.13650E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    76   83 from     0.18177E-01 to     0.18240E-01 ref=     3.3864    
 checkperc> Increasing con cutoff atoms    77   78 from     0.14002E-01 to     0.15815E-01 ref=     1.7524    
 checkperc> Increasing con cutoff atoms    80   81 from     0.94971E-02 to     0.10405E-01 ref=     2.2024    
 checkperc> Increasing con cutoff atoms    80   83 from     0.21004E-01 to     0.24185E-01 ref=     2.4190    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     388.41    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     5     5        4.86     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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -526.6144459     RMS=.6806325738     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   9.259     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8370 Dev= 2.37% S= 7.31 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     663 steps. Energy=    -533.2708858       time=       1.66
 Minus side of path:                     665 steps. Energy=    -532.8559077       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2708858 0.47029         -532.8005957 0.55312E-01     -532.8559077   7.191   6.938   2.343  45.667
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    24   29 from     0.83729E-01 to     0.88093E-01 ref=     2.6661    
 checkperc> Increasing con cutoff atoms    25   27 from     0.11923     to     0.12296     ref=     2.8684    
 checkperc> Increasing con cutoff atoms    26   37 from     0.11523E-01 to     0.13937E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    27   30 from     0.10793     to     0.11641     ref=     2.4201    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.13788E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    72   84 from     0.51715E-01 to     0.54321E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    76   81 from     0.26887E-01 to     0.31655E-01 ref=     2.4640    
 checkperc> Increasing con cutoff atoms    76   82 from     0.55423E-01 to     0.73323E-01 ref=     2.6342    
 checkperc> Increasing con cutoff atoms    76   83 from     0.18240E-01 to     0.21152E-01 ref=     3.3864    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.16236E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    59   63 from     0.12798E-01 to     0.12920E-01 ref=     2.1630    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -527.3873798     RMS=.1352884385     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   6.754     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4059 Dev= 0.42% S= 4.88 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     612 steps. Energy=    -532.6176391       time=       1.49
 Minus side of path:                     628 steps. Energy=    -533.1299266       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6176391 0.17341E-01     -532.6002978 0.52963         -533.1299266   5.075   4.863   3.845  27.828
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     546.14    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -523.9747081     RMS=8.213617950     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   17.73     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      89.85007793    
 Double-ended search iterations= 805 RMS= 0.3921 Dev= 7.41% S= 9.76 time= 37.29
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   8.03
 isnewts> transition state is the same as number        3 energy=     -524.4895647985
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -532.8005956763
 tryconnect> Try the path again for ts      2 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:                     746 steps. Energy=    -533.2019783       time=       1.85
 Minus side of path:                     644 steps. Energy=    -535.7943881       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783  8.7124         -524.4895648  11.305         -535.7943881   8.686   5.347   4.931  21.699
        Known (#4)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     682 steps. Energy=    -533.2708858       time=       1.67
 Minus side of path:                     661 steps. Energy=    -532.8559077       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2708858 0.47029         -532.8005957 0.55312E-01     -532.8559077   7.191   6.938   2.343  45.675
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     560.31    
 decide> The unconnected minima in the chain and their distances are:
     4        8.24     5 
 

 tryconnect> Interpolation for minima 4_F and 5_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -517.1788011     RMS=11.68919410     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   16.02     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.2795 Dev= 1.00% S= 8.73 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number        5 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1120.6    
 decide> The unconnected minima in the chain and their distances are:
     4        8.24     5 
 

 tryconnect> Interpolation for minima 4_F and 5_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -527.3687225     RMS=.7559077056     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   11.44     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0504 Dev= 3.33% S= 12.75 time= 37.22
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.58
 isnewts> transition state is the same as number        5 energy=     -532.8005956765
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1376.0    
 decide> The unconnected minima in the chain and their distances are:
     4        8.82     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=    99
 intlbfgs> Freezing     92 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=    -516.8848048     RMS=3.445657618     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.75     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0236 Dev= 5.46% S= 11.53 time= 37.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number        1 energy=     -532.5136036921
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1839.4    
 decide> The unconnected minima in the chain and their distances are:
     3        9.71     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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -526.0026008     RMS=.6867571342     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.50     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0126 Dev= 1.24% S= 13.31 time= 37.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.31
 isnewts> transition state is the same as number        6 energy=     -532.6002977629
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     621 steps. Energy=    -532.6176391       time=       1.49
 Minus side of path:                     652 steps. Energy=    -533.1299266       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6176391 0.17341E-01     -532.6002978 0.52963         -533.1299266   5.075   4.863   3.845  27.830
        Known (#1)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1961.1    
 decide> The unconnected minima in the chain and their distances are:
     3       12.50     5 
 

 tryconnect> Interpolation for minima 3_F and 5_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    287 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    312 steps, energy/image=    -298.6748968     RMS=59.59869656     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   20.89     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.3700 Dev= 4.86% S= 16.20 time= 2.55
 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=  27.77
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3797.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.46     8     8       13.16     5 
 

 tryconnect> Interpolation for minima 2_F and 8_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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -526.6844741     RMS=1.055074710     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   15.18     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.9469 Dev= 1.31% S= 12.18 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   7.93

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     819 steps. Energy=    -533.2019783       time=       2.07
 Minus side of path:                     657 steps. Energy=    -532.8559077       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783 0.38021         -532.8217684 0.34139E-01     -532.8559077  15.842  14.972   3.392  31.548
        Known (#4)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 5_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=    69
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -492.0939128     RMS=16.81399446     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   21.16     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.1778 Dev= 0.73% S= 13.66 time= 2.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.86
 isnewts> transition state is the same as number        5 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2651.8    
 decide> The unconnected minima in the chain and their distances are:
     7       13.83     5 
 

 tryconnect> Interpolation for minima 5_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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -526.5522841     RMS=.5757127417     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   14.69     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.0672 Dev= 0.43% S= 14.02 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     648 steps. Energy=    -533.1344801       time=       1.57
 Minus side of path:                     723 steps. Energy=    -533.2708858       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1344801 0.95966E-01     -533.0385137 0.23237         -533.2708858  11.655  10.851   2.828  37.841
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     73.975    
 decide> The unconnected minima in the chain and their distances are:
     9        4.19     5 
 

 tryconnect> Interpolation for minima 5_S and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.7708534     RMS=.5381616735E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   4.645     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0289 Dev= 0.08% S= 4.20 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.68

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     594 steps. Energy=    -533.1299266       time=       1.42
 Minus side of path:                     612 steps. Energy=    -533.1344801       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1299266 0.16530E-01     -533.1133964 0.21084E-01     -533.1344801   4.234   4.194   5.716  18.718
        Known (#5)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -532.6176391 0.17341E-01    -532.6002978 0.52963        -533.1299266   5.075   4.863   3.845  27.828
  12     -533.1299266 0.16530E-01    -533.1133964 0.21084E-01    -533.1344801   4.234   4.194   5.716  18.718
  11     -533.1344801 0.95966E-01    -533.0385137 0.23237        -533.2708858  11.655  10.851   2.828  37.841
   5     -533.2708858 0.47029        -532.8005957 0.55312E-01    -532.8559077   7.191   6.938   2.343  45.667
  10     -532.8559077 0.34139E-01    -532.8217684 0.38021        -533.2019783  15.842  14.972   3.392  31.548
   3     -533.2019783  8.7124        -524.4895648  11.305        -535.7943881   8.686   5.347   4.933  21.689

 Number of TS in the path       =      6
 Number of cycles               =     14

 Elapsed time=                               411.75
 OPTIM> # of energy calls=                         34 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=            136657 time=         271.19 %= 65.9
 OPTIM> # of energy+gradient+Hessian calls=      1354 time=          75.36 %= 18.3
