
 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 17:42:10
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -448.0154327     RMS force=    0.9565077032E-06
 OPTIM> Final energy  =    -446.4743768     RMS force=    0.9346821669E-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      34.44337094    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     30981.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.37     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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    285 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    310 steps, energy/image=    -432.1625708     RMS=.9627187275     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   38.97     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 385 RMS= 0.0671 Dev= 2.83% S= 34.43 time= 32.21
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time= 111.82

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1303 steps. Energy=    -448.0154327       time=      14.24
 Minus side of path:                    1344 steps. Energy=    -449.0916031       time=      15.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0154327 0.11140         -447.9040297  1.1876         -449.0916031  27.192  25.617   1.823 119.579
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   104  107 from     0.37872E-01 to     0.38225E-01 ref=     2.8361    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1801 steps. Energy=    -451.0863532       time=      25.44
 Minus side of path:                    1314 steps. Energy=    -449.0916031       time=      15.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0863532  5.2973         -445.7890348  3.3026         -449.0916031  35.489  31.488   8.488  25.683
        *NEW* (Placed in 4)                                     Known (#3)
 checkperc> Increasing con cutoff atoms   105  108 from     0.13593E-01 to     0.13684E-01 ref=     2.0995    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     61962.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.37     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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   181
 intlbfgs> switch on true potential at step    742 fraction=    0.990000 images=    18 time=       4.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    767 steps, energy/image=    -321.2776857     RMS=2.099377879     images=  18
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   98.11     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0457 Dev= 0.74% S= 34.40 time= 142.77
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time= 112.93
 isnewts> transition state is the same as number        1 energy=     -447.9040297510
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -445.7890347631
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1300 steps. Energy=    -448.0154327       time=      13.78
 Minus side of path:                    1368 steps. Energy=    -449.0916031       time=      14.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0154327 0.11140         -447.9040298  1.1876         -449.0916031  27.193  25.617   1.823 119.611
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1819 steps. Energy=    -451.0863532       time=      23.44
 Minus side of path:                    1296 steps. Energy=    -449.0916031       time=      14.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0863532  5.2973         -445.7890348  3.3026         -449.0916031  35.491  31.492   8.476  25.720
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     63072.    
 decide> The unconnected minima in the chain and their distances are:
     2       39.76     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    332 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    357 steps, energy/image=    -278.8097658     RMS=14.96120975     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   45.13     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 455 RMS= 0.0829 Dev= 4.27% S= 45.91 time= 45.46
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         54
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 169.89

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1275 steps. Energy=    -446.3333698       time=      14.84
 Minus side of path:                    1423 steps. Energy=    -447.8883604       time=      18.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3333698 0.17874         -446.1546338  1.7337         -447.8883604  28.612  26.541   2.276  95.793
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   134  138 from     0.30061E-01 to     0.37155E-01 ref=     2.4544    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9416.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.65     5     6       12.16     3 
 

 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=   161
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -439.1661938     RMS=1.592780015     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   25.24     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0361 Dev= 0.82% S= 19.91 time= 13.18
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  48.55

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1311 steps. Energy=    -446.4743768       time=      16.24
 Minus side of path:                    1338 steps. Energy=    -446.3333698       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4743768 0.62556         -445.8488163 0.48455         -446.3333698  27.394  19.697   4.719  46.193
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 3_S 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=   180
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -442.8909905     RMS=.3948789644     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   14.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0987 Dev= 0.71% S= 12.85 time= 4.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  35.01
 isnewts> transition state is the same as number        2 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3605.4    
 decide> The unconnected minima in the chain and their distances are:
     6       12.16     3 
 

 tryconnect> Interpolation for minima 3_S and 6_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=   180
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -441.1707817     RMS=1.126233462     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   16.53     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.1382 Dev= 4.00% S= 14.12 time= 142.73
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  32.75
 isnewts> transition state is the same as number        2 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6784.1    
 decide> The unconnected minima in the chain and their distances are:
     5       18.91     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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    167 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    192 steps, energy/image=    -434.6054798     RMS=1.310814103     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   24.38     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2736 Dev= 0.39% S= 20.48 time= 13.09
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  40.51

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1587 steps. Energy=    -451.0863532       time=      20.02
 Minus side of path:                    1282 steps. Energy=    -448.1290210       time=      13.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0863532  5.2675         -445.8189005  2.3101         -448.1290210  31.784  26.227   9.125  23.889
        Known (#4)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   104  107 from     0.38225E-01 to     0.38743E-01 ref=     2.8361    
 checkperc> Increasing con cutoff atoms   206  212 from     0.19055E-01 to     0.19314E-01 ref=     2.5134    
 checkperc> Increasing con cutoff atoms   209  212 from     0.29770E-02 to     0.29905E-02 ref=     1.4895    
 checkperc> Increasing con cutoff atoms   209  215 from     0.10318E-01 to     0.10375E-01 ref=     2.0865    
 checkperc> Increasing con cutoff atoms   211  215 from     0.72193E-02 to     0.72267E-02 ref=     2.9807    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5654.2    
 decide> The unconnected minima in the chain and their distances are:
     6       17.80     7 
 

 tryconnect> Interpolation for minima 6_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=   178
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     98 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    123 steps, energy/image=    -440.4481890     RMS=.4486719441     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   21.14     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0583 Dev= 0.38% S= 18.95 time= 9.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  33.90
 isnewts> transition state is the same as number        2 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     11308.    
 decide> The unconnected minima in the chain and their distances are:
     6       17.80     7 
 

 tryconnect> Interpolation for minima 6_F and 7_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=   178
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -442.7432638     RMS=.8213945624     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   26.22     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0109 Dev= 6.11% S= 22.85 time= 140.71
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  55.42
 isnewts> transition state is the same as number        7 energy=     -445.8189005117
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1321 steps. Energy=    -447.8883604       time=      14.13
 Minus side of path:                    1567 steps. Energy=    -451.0863532       time=      18.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8883604 0.76246E-01     -447.8121146  3.2742         -451.0863532  41.723  39.952   7.688  28.357
        Known (#6)                                              Known (#4)

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1576 steps. Energy=    -451.0863532       time=      18.58
 Minus side of path:                    1325 steps. Energy=    -448.1290210       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0863532  5.2675         -445.8189005  2.3101         -448.1290210  31.789  26.234   9.106  23.940
        Known (#4)                                              Known (#7)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -448.0154327 0.11140        -447.9040297  1.1876        -449.0916031  27.192  25.617   1.823 119.579
   2     -449.0916031  3.3026        -445.7890348  5.2973        -451.0863532  35.489  31.488   8.488  25.683
   8     -451.0863532  3.2742        -447.8121146 0.76246E-01    -447.8883604  41.723  39.952   7.688  28.357
   5     -447.8883604  1.7337        -446.1546338 0.17874        -446.3333698  28.612  26.541   2.276  95.793
   6     -446.3333698 0.48455        -445.8488163 0.62556        -446.4743768  27.394  19.697   4.719  46.193

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                              1511.01
 OPTIM> # of energy calls=                         18 time=           0.14 %=  0.0
 OPTIM> # of energy+gradient calls=            117544 time=         889.74 %= 58.9
 OPTIM> # of energy+gradient+Hessian calls=       922 time=         274.17 %= 18.1
