
 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 22:16:33
  [-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=    -529.8728231     RMS force=    0.9447379237E-06
 OPTIM> Final energy  =    -532.6546391     RMS force=    0.9672851490E-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      78.26255011    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4069.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.89     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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    217 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    242 steps, energy/image=    -515.3662472     RMS=1.848127365     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   21.79     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.2562 Dev= 1.47% S= 22.04 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  15.18

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     565 steps. Energy=    -531.6099665       time=       1.40
 Minus side of path:                     629 steps. Energy=    -533.1316007       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6099665 0.22279E-02     -531.6077386  1.5239         -533.1316007   8.048   7.986   3.465  30.878
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    79   81 from     0.19765E-02 to     0.23578E-02 ref=     1.3221    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.96010E-02 ref=     2.4050    
 checkperc> Increasing con cutoff atoms   105  106 from     0.95737E-03 to     0.13024E-02 ref=     1.2545    
 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=     4239.5    
 decide> The unconnected minima in the chain and their distances are:
     2        7.72     4     4       15.49     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=    97
 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=    -510.8545744     RMS=11.84353168     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   15.08     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 140 RMS= 1.4535 Dev= 9.37% S= 8.36 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     672 steps. Energy=    -532.8463297       time=       1.73
 Minus side of path:                     571 steps. Energy=    -532.6546391       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.37530         -532.4710308 0.18361         -532.6546391   7.583   7.045   6.591  16.235
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=    -514.2257735     RMS=.9514769794     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   28.65     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.4739 Dev= 1.40% S= 22.81 time= 4.66
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     650 steps. Energy=    -531.8440144       time=       1.71
 Minus side of path:                     651 steps. Energy=    -531.8494768       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8440144  2.7338         -529.1102367  2.7392         -531.8494768  16.514  10.170  15.400   6.948
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3696.4    
 decide> The unconnected minima in the chain and their distances are:
     5       15.38     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    248 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    273 steps, energy/image=    -505.1299437     RMS=1.899493193     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   29.36     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.4199 Dev= 1.31% S= 23.61 time= 4.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.82

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     643 steps. Energy=    -531.8494768       time=       1.65
 Minus side of path:                     656 steps. Energy=    -531.8440144       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768  2.7392         -529.1102367  2.7338         -531.8440144  16.513  10.166  15.422   6.938
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7027.7    
 decide> The unconnected minima in the chain and their distances are:
     5        3.28     4     3       19.06     1 
 

 tryconnect> Interpolation for minima 4_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -525.4860716     RMS=.7833238908     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   11.72     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.7066 Dev= 19.30% S= 3.78 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.49

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     564 steps. Energy=    -533.0196123       time=       1.66
 Minus side of path:                     559 steps. Energy=    -533.1316007       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0196123 0.41943E-02     -533.0154181 0.11618         -533.1316007   1.897   1.876  13.684   7.819
        *NEW* (Placed in 10)                                    Known (#4)
 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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    315 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    340 steps, energy/image=    -514.6346968     RMS=2.065041262     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   31.27     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 315 RMS= 0.5853 Dev= 3.84% S= 28.35 time= 6.08
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   7.08
 isnewts> transition state is the same as number        3 energy=     -529.1102367336
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     644 steps. Energy=    -531.8494768       time=       1.58
 Minus side of path:                     657 steps. Energy=    -531.8440144       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768  2.7392         -529.1102367  2.7338         -531.8440144  16.517  10.177  15.361   6.966
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4142.6    
 decide> The unconnected minima in the chain and their distances are:
     5        2.76    10    10       15.95     1 
 

 tryconnect> Interpolation for minima 5_F and 10_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=   106
 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=    -525.5045133     RMS=1.068567103     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   11.29     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.8285 Dev= 4.10% S= 3.32 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.35

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     612 steps. Energy=    -532.8463297       time=       1.49
 Minus side of path:                     602 steps. Energy=    -533.0196123       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297  8.3630         -524.4832876  8.5363         -533.0196123   3.258   2.761  52.574   2.035
        Known (#5)                                              Known (#10)
 Unconnected minimum 10 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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    178 fraction=    0.990000 images=     5 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    203 steps, energy/image=    -516.6108166     RMS=1.498012920     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   32.53     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 315 RMS= 0.2031 Dev= 1.50% S= 22.02 time= 5.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.37
 isnewts> transition state is the same as number        3 energy=     -529.1102367337
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     7392.7    
 decide> The unconnected minima in the chain and their distances are:
     5       15.38     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=    16 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -516.2144816     RMS=1.184922993     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   32.24     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.5522 Dev= 4.81% S= 25.57 time= 38.71
 Following    3 images are candidates for TS:    4    8   12  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):         33
 DNEB run yielded 3 true transition state(s) time=  19.58

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     573 steps. Energy=    -532.9220231       time=       1.40
 Minus side of path:                     564 steps. Energy=    -530.4519442       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231  2.6887         -530.2333633 0.21858         -530.4519442   7.663   6.938   2.822  37.913
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     679 steps. Energy=    -534.4293199       time=       1.71
 Minus side of path:                     765 steps. Energy=    -532.9691188       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  4.3973         -530.0319849  2.9371         -532.9691188  26.203  16.791   3.763  28.432
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     645 steps. Energy=    -533.0549670       time=       1.78
 Minus side of path:                     633 steps. Energy=    -532.9220231       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.1566         -526.8984162  6.0236         -532.9220231  21.023  10.424  15.167   7.055
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     530.58    
 decide> The unconnected minima in the chain and their distances are:
     5        4.77    16    15        2.89    11    12        7.35     1 
 

 tryconnect> Interpolation for minima 5_F and 16_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     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -519.8529158     RMS=15.13133079     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      5    16 dist=   12.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.0703 Dev= 0.33% S= 4.80 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.77

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     552 steps. Energy=    -532.9220231       time=       1.32
 Minus side of path:                     527 steps. Energy=    -532.9691188       time=       1.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.365  10.323
        Known (#16)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_U and 15_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -523.7680908     RMS=4.052978942     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     11    15 dist=   11.50     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.0163 Dev= 4.68% S= 3.43 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     539 steps. Energy=    -532.9220231       time=       1.47
 Minus side of path:                     555 steps. Energy=    -533.0549670       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231  8.3832         -524.5388196  8.5161         -533.0549670   3.328   2.890  49.826   2.147
        Known (#11)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 12_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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -519.5907159     RMS=3.212650435     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   14.72     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.3609 Dev= 0.59% S= 7.39 time= 1.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     577 steps. Energy=    -529.8728231       time=       1.39
 Minus side of path:                     609 steps. Energy=    -530.4519442       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231 0.24392E-01     -529.8484309 0.60351         -530.4519442   7.591   7.346   3.511  30.473
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4.8804    
 decide> The unconnected minima in the chain and their distances are:
     5        1.69    17 
 

 tryconnect> Interpolation for minima 5_F and 17_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=   107
 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=    -527.4792181     RMS=.8525001893E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      5    17 dist=   2.403     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0495 Dev= 0.67% S= 1.70 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.75
 isnewts> transition state is the same as number       11 energy=     -532.7583844849
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     557 steps. Energy=    -532.9220231       time=       1.33
 Minus side of path:                     542 steps. Energy=    -532.9691188       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.364  10.324
        Known (#16)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9.7607    
 decide> The unconnected minima in the chain and their distances are:
     5        1.69    17 
 

 tryconnect> Interpolation for minima 5_F and 17_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=   107
 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=    -527.4679943     RMS=.2117752308     images=  14
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      5    17 dist=   3.957     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 315 RMS= 0.0089 Dev= 0.73% S= 1.79 time= 5.78
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.73
 isnewts> transition state is the same as number       11 energy=     -532.7583844850
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     20.947    
 decide> The unconnected minima in the chain and their distances are:
     4        2.75    17 
 

 tryconnect> Interpolation for minima 4_F and 17_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=   106
 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=    -527.5555743     RMS=.4430724866     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      4    17 dist=   3.350     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.0656 Dev= 7.62% S= 3.32 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.58

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     686 steps. Energy=    -535.5404266       time=       1.69
 Minus side of path:                     555 steps. Energy=    -533.1316007       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266  2.6081         -532.9323193 0.19928         -533.1316007   6.757   6.144   9.992  10.708
        *NEW* (Placed in 18)                                    Known (#4)
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.12673E-02 ref=     1.4095    
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     35.609    
 decide> The unconnected minima in the chain and their distances are:
    10        3.29    17 
 

 tryconnect> Interpolation for minima 10_F and 17_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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -516.3658771     RMS=9.594867578     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     10    17 dist=   12.28     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.3901 Dev= 2.28% S= 3.90 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.44

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     573 steps. Energy=    -532.9691188       time=       1.37
 Minus side of path:                     591 steps. Energy=    -533.1316007       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  8.3765         -524.5926534  8.5389         -533.1316007   3.222   2.755  52.692   2.031
        Known (#17)                                             Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -529.8728231 0.24392E-01    -529.8484309 0.60351        -530.4519442   7.591   7.346   3.511  30.473
   8     -530.4519442 0.21858        -530.2333633  2.6887        -532.9220231   7.663   6.938   2.822  37.913
  12     -532.9220231  8.3832        -524.5388196  8.5161        -533.0549670   3.328   2.890  49.826   2.147
  10     -533.0549670  6.1566        -526.8984162  6.0236        -532.9220231  21.023  10.424  15.167   7.055
  11     -532.9220231 0.16364        -532.7583845 0.21073        -532.9691188   4.166   3.930  10.365  10.323
  16     -532.9691188  8.3765        -524.5926534  8.5389        -533.1316007   3.222   2.755  52.692   2.031
   5     -533.1316007 0.11618        -533.0154181 0.41943E-02    -533.0196123   1.897   1.876  13.684   7.819
   7     -533.0196123  8.5363        -524.4832876  8.3630        -532.8463297   3.258   2.761  52.574   2.035
   2     -532.8463297 0.37530        -532.4710308 0.18361        -532.6546391   7.583   7.045   6.591  16.235

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

 Elapsed time=                               235.97
 OPTIM> # of energy calls=                         32 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=             69442 time=         140.57 %= 59.6
 OPTIM> # of energy+gradient+Hessian calls=       860 time=          48.87 %= 20.7
