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

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

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

| Run on 05/27/2012 at 17:42:13
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.05000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -451.3664541     RMS force=    0.8857291255E-06
 OPTIM> Final energy  =    -447.6188593     RMS force=    0.9235290765E-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      137.1344769    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.13782E+07
 decide> The unconnected minima in the chain and their distances are:
     2      111.15     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1510 fraction=    0.990000 images=    12 time=       3.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1535 steps, energy/image=    -357.9989700     RMS=1.615619252     images=  13
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   118.9     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0525 Dev= 5.16% S= 126.90 time= 139.25
 Following    2 images are candidates for TS:   18   21  
 Converged to TS (number of iterations):         95
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 195.41

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1552 steps. Energy=    -450.3558482       time=      20.47
 Minus side of path:                    2716 steps. Energy=    -455.5272701       time=      48.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3558482  6.4587         -443.8971635  11.630         -455.5272701 109.840  92.076   2.021 107.892
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    40   41 from     0.59698E-03 to     0.61250E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    64   71 from     0.27144E-02 to     0.27403E-02 ref=     2.4199    
 checkperc> Increasing con cutoff atoms    65   69 from     0.24485E-02 to     0.25485E-02 ref=     2.4311    
 checkperc> Increasing con cutoff atoms    66   69 from     0.21468E-02 to     0.23114E-02 ref=     3.4151    
 checkperc> Increasing con cutoff atoms    67   69 from     0.62852E-03 to     0.69439E-03 ref=     1.4061    
 checkperc> Increasing con cutoff atoms    93   95 from     0.52079E-02 to     0.62418E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   97 from     0.84199E-02 to     0.11279E-01 ref=     2.1625    
 checkperc> Increasing con cutoff atoms    93  105 from     0.21551E-01 to     0.29194E-01 ref=     2.4736    
 checkperc> Increasing con cutoff atoms    93  106 from     0.35691E-01 to     0.45201E-01 ref=     2.5684    
 checkperc> Increasing con cutoff atoms    93  107 from     0.22135E-01 to     0.27274E-01 ref=     3.8841    
 checkperc> Increasing con cutoff atoms    94   96 from     0.87990E-01 to     0.90408E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    95   96 from     0.11582E-02 to     0.14447E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    95  103 from     0.35495E-01 to     0.51420E-01 ref=     2.5661    
 checkperc> Increasing con cutoff atoms    96   98 from     0.12986E-01 to     0.14083E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms   104  105 from     0.10994E-01 to     0.13292E-01 ref=     2.2508    
 checkperc> Increasing con cutoff atoms   105  107 from     0.46358E-02 to     0.47081E-02 ref=     1.4721    
 checkperc> Increasing con cutoff atoms   112  132 from     0.44194E-01 to     0.44514E-01 ref=     2.5010    
 checkperc> Increasing con cutoff atoms   158  159 from     0.53164E-02 to     0.57147E-02 ref=     1.0134    
 checkperc> Increasing con cutoff atoms   181  183 from     0.85394E-02 to     0.88316E-02 ref=     2.5583    
 checkperc> Increasing con cutoff atoms   199  216 from     0.14047E-01 to     0.14804E-01 ref=     2.1141    
 checkperc> Increasing con cutoff atoms   206  207 from     0.24998E-02 to     0.26117E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    16   36 from     0.34445E-02 to     0.38177E-02 ref=     1.5447    
 checkperc> Increasing con cutoff atoms    24   33 from     0.28679E-02 to     0.29115E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17298E-02 to     0.19072E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.10558E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms   100  102 from     0.37963E-02 to     0.38247E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   212  213 from     0.66743E-02 to     0.66845E-02 ref=     1.0176    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.50029E+06
 decide> The unconnected minima in the chain and their distances are:
     2       18.88     3     4       78.95     1 
 

 tryconnect> Interpolation for minima 2_F 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=   152
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    149 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    174 steps, energy/image=    -439.3228796     RMS=.6060408065     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   21.16     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1251 Dev= 1.12% S= 20.38 time= 9.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  27.24

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1271 steps. Energy=    -450.1369498       time=      13.13
 Minus side of path:                    1299 steps. Energy=    -450.3558482       time=      13.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1369498  3.1701         -446.9668974  3.3890         -450.3558482  13.716  12.232   3.957  55.093
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    77   78 from     0.12947E-01 to     0.14844E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.88469E-02 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    93   98 from     0.30526E-01 to     0.32169E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    93  103 from     0.79317E-02 to     0.82147E-02 ref=     1.5502    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14083E-01 to     0.14615E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms   104  105 from     0.13292E-01 to     0.14317E-01 ref=     2.2508    
 checkperc> Increasing con cutoff atoms   170  173 from     0.11918E-01 to     0.14133E-01 ref=     2.0141    
 checkperc> Increasing con cutoff atoms   172  173 from     0.45289E-02 to     0.48884E-02 ref=     1.0099    
 checkperc> Increasing con cutoff atoms   174  196 from     0.17789E-01 to     0.22583E-01 ref=     2.4677    
 checkperc> Increasing con cutoff atoms   180  183 from     0.36865E-02 to     0.39306E-02 ref=     2.1128    
 checkperc> Increasing con cutoff atoms   181  183 from     0.88316E-02 to     0.97298E-02 ref=     2.5583    
 checkperc> Increasing con cutoff atoms   197  198 from     0.10302E-01 to     0.10773E-01 ref=     2.1313    
 checkperc> Increasing con cutoff atoms   206  208 from     0.10005E-02 to     0.11366E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   206  213 from     0.84891E-01 to     0.88635E-01 ref=     2.7783    
 checkperc> Increasing con cutoff atoms   210  214 from     0.51179E-01 to     0.61535E-01 ref=     2.4089    
 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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    796 fraction=    0.990000 images=     8 time=       1.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    821 steps, energy/image=    -437.6087667     RMS=.3904441358     images=   9
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   83.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0585 Dev= 4.30% S= 84.86 time= 138.73
 Following    1 images are candidates for TS:   15  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 129.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.99545E+06
 decide> The unconnected minima in the chain and their distances are:
     2       20.27     5     4       78.95     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=   141
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -442.4440831     RMS=.4416321196     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   21.67     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0359 Dev= 0.50% S= 20.62 time= 9.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  29.04

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1552 steps. Energy=    -449.8146534       time=      19.75
 Minus side of path:                    1252 steps. Energy=    -447.6188593       time=      15.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8146534  2.3900         -447.4246492 0.19421         -447.6188593  21.220  19.783   4.563  47.781
        *NEW* (Placed in 6)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    91   95 from     0.27869E-01 to     0.29952E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    93   95 from     0.62418E-02 to     0.63265E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.32169E-01 to     0.32967E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    93  104 from     0.13795E-01 to     0.14688E-01 ref=     2.4235    
 checkperc> Increasing con cutoff atoms   103  104 from     0.18527E-02 to     0.20332E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   172  173 from     0.48884E-02 to     0.52606E-02 ref=     1.0099    
 checkperc> Increasing con cutoff atoms   181  183 from     0.97298E-02 to     0.97957E-02 ref=     2.5583    
 checkperc> Increasing con cutoff atoms   200  203 from     0.36279E-02 to     0.40107E-02 ref=     1.5407    
 checkperc> Increasing con cutoff atoms   210  213 from     0.11278E-01 to     0.12307E-01 ref=     2.9763    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U 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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    470 fraction=    0.990000 images=    27 time=       5.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    495 steps, energy/image=    -438.7438271     RMS=.7887350277     images=  28
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   261.1     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      388.3268592    
 Double-ended search iterations= 805 RMS= 1.1614 Dev= 0.13% S= 79.45 time= 141.00
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  47.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1633 steps. Energy=    -451.3664541       time=      20.69
 Minus side of path:                    1343 steps. Energy=    -450.4395943       time=      14.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3664541  1.2423         -450.1241365 0.31546         -450.4395943  45.569  45.110   1.594 136.772
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     53590.    
 decide> The unconnected minima in the chain and their distances are:
     6        3.91     5     4       37.65     7 
 

 tryconnect> Interpolation for minima 5_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   216
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -445.1047032     RMS=.2422255363     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   7.217     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0480 Dev= 0.89% S= 3.93 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  20.13

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1258 steps. Energy=    -450.1369498       time=      13.23
 Minus side of path:                    1247 steps. Energy=    -449.8146534       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1369498 0.62291         -449.5140393 0.30061         -449.8146534   4.267   3.910   7.155  30.467
        Known (#5)                                              Known (#6)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 4_F and 7_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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    209 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    234 steps, energy/image=    -445.6878310     RMS=.5719189908     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   39.93     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0501 Dev= 2.18% S= 39.64 time= 31.64
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  27.56

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1318 steps. Energy=    -450.4395943       time=      16.78
 Minus side of path:                    1697 steps. Energy=    -455.5272701       time=      26.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4395943 0.40110E-01     -450.3994844  5.1278         -455.5272701  39.834  37.675   2.449  89.010
        Known (#7)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -451.3664541  1.2423        -450.1241365 0.31546        -450.4395943  45.569  45.110   1.594 136.772
   6     -450.4395943 0.40110E-01    -450.3994844  5.1278        -455.5272701  39.834  37.675   2.449  89.010
   1     -455.5272701  11.630        -443.8971635  6.4587        -450.3558482 109.840  92.076   2.021 107.892
   2     -450.3558482  3.3890        -446.9668974  3.1701        -450.1369498  13.716  12.232   3.957  55.093
   5     -450.1369498 0.62291        -449.5140393 0.30061        -449.8146534   4.267   3.910   7.155  30.467
   3     -449.8146534  2.3900        -447.4246492 0.19421        -447.6188593  21.220  19.783   4.563  47.781

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                              1208.67
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=             93736 time=         695.96 %= 57.6
 OPTIM> # of energy+gradient+Hessian calls=       780 time=         233.22 %= 19.3
