
 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 05/24/2012 at 11:56:37
  [-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> 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
 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> 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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.5404266     RMS force=    0.8451572902E-06
 OPTIM> Final energy  =    -537.3080266     RMS force=    0.8805576997E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4901.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.99     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2770 Dev= 0.30% S= 23.28 time= 1.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     652 steps. Energy=    -538.1093457       time=       1.64
 Minus side of path:                     602 steps. Energy=    -535.6613286       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1093457  5.8296         -532.2797391  3.3816         -535.6613286   9.459   6.269  13.287   8.053
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     5527.6    
 decide> The unconnected minima in the chain and their distances are:
     2       17.51     3     4        5.42     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3147 Dev= 1.07% S= 23.14 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.85

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     659 steps. Energy=    -536.1647370       time=       1.66
 Minus side of path:                     657 steps. Energy=    -536.1617649       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1647370  2.7200         -533.4447292  2.7170         -536.1617649  16.347  10.158  15.473   6.915
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2252 Dev= 0.22% S= 5.61 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     650 steps. Energy=    -535.6613286       time=       1.69
 Minus side of path:                     561 steps. Energy=    -535.5404266       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286 0.23177         -535.4295578 0.11087         -535.5404266   6.046   5.422  13.370   8.003
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5390.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.53     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2675 Dev= 0.78% S= 23.53 time= 1.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.26

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     621 steps. Energy=    -537.2010320       time=       1.57
 Minus side of path:                     706 steps. Energy=    -537.8519727       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2010320 0.92265E-01     -537.1087669 0.74321         -537.8519727   6.104   5.494  24.106   4.439
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3409.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.14     8     8       10.44     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2631 Dev= 0.15% S= 13.68 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.45

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     694 steps. Energy=    -537.8519727       time=       1.79
 Minus side of path:                     643 steps. Energy=    -537.1759323       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.8519727  1.1569         -536.6950651 0.48087         -537.1759323   9.995   7.937   4.334  24.691
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5501 Dev= 0.41% S= 16.21 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     643 steps. Energy=    -536.5420368       time=       1.61
 Minus side of path:                     659 steps. Energy=    -536.5449196       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5420368  2.7087         -533.8333492  2.7116         -536.5449196  16.805  10.172  15.570   6.872
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2580.2    
 decide> The unconnected minima in the chain and their distances are:
     2        9.73     9     7       11.84     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3318 Dev= 0.22% S= 10.04 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     640 steps. Energy=    -537.1272803       time=       1.61
 Minus side of path:                     610 steps. Energy=    -537.3080266       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1272803 0.37584         -536.7514403 0.55659         -537.3080266  13.559  12.592   4.019  26.624
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 7_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0055 Dev= 0.36% S= 17.23 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     594 steps. Energy=    -537.4477614       time=       1.48
 Minus side of path:                     661 steps. Energy=    -538.1093457       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.4477614 0.10679         -537.3409671 0.76838         -538.1093457   6.147   5.535  24.681   4.335
        *NEW* (Placed in 13)                                    Known (#3)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1177.4    
 decide> The unconnected minima in the chain and their distances are:
    12        3.64     9     7       10.41    13 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.8740 Dev= 1.56% S= 4.33 time= 0.30
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.53

 tryconnect> 105-iteration DNEB run for minima 7_U and 13_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5212 Dev= 0.18% S= 16.11 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=  27.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     631 steps. Energy=    -536.0579291       time=       1.58
 Minus side of path:                     609 steps. Energy=    -535.7580198       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0579291 0.40704         -535.6508898 0.10713         -535.7580198  12.623  12.456   6.720  15.922
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1716.4    
 decide> The unconnected minima in the chain and their distances are:
    12        3.64     9     8       11.74    13 
 

 tryconnect> 280-iteration DNEB run for minima 9_U and 12_F using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 0.0370 Dev= 3.15% S= 5.22 time= 4.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.41

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     613 steps. Energy=    -537.1759323       time=       1.52
 Minus side of path:                     580 steps. Energy=    -537.1272803       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1759323  8.5980         -528.5779356  8.5493         -537.1272803   4.611   3.640  18.382   5.821
        Known (#9)                                              Known (#12)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_F and 13_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2016 Dev= 0.70% S= 17.23 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.54
 isnewts> transition state is the same as number        8 energy=     -537.3409670770
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     621 steps. Energy=    -537.4477614       time=       1.55
 Minus side of path:                     660 steps. Energy=    -538.1093457       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.4477614 0.10679         -537.3409671 0.76838         -538.1093457   6.147   5.535  24.692   4.333
        Known (#13)                                             Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1730.7    
 decide> The unconnected minima in the chain and their distances are:
    12       12.01     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7543 Dev= 0.58% S= 18.07 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.30

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     605 steps. Energy=    -535.4953243       time=       1.50
 Minus side of path:                     677 steps. Energy=    -537.8519727       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  3.4647         -532.0306162  5.8214         -537.8519727   9.535   6.277  13.404   7.983
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     999.63    
 decide> The unconnected minima in the chain and their distances are:
     8        9.91    17    16        2.94     4 
 

 checkpair> Energies of the minima in the pair     8   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9238 Dev= 1.43% S= 15.39 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.57

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     631 steps. Energy=    -536.5420368       time=       1.57
 Minus side of path:                     659 steps. Energy=    -536.5449196       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5420368  2.7087         -533.8333492  2.7116         -536.5449196  16.805  10.173  15.565   6.874
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 3.6835 Dev= 10.16% S= 3.37 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.10

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     630 steps. Energy=    -535.6613286       time=       1.57
 Minus side of path:                     633 steps. Energy=    -535.2440379       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286  1.2301         -534.4312545 0.81278         -535.2440379  14.090  12.816   4.076  26.250
        Known (#4)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1498.9    
 decide> The unconnected minima in the chain and their distances are:
     7       11.33    17    17        3.52     3 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 17_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5950 Dev= 0.27% S= 17.33 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.02

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     649 steps. Energy=    -536.1617649       time=       1.63
 Minus side of path:                     653 steps. Energy=    -536.1647370       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1617649  2.7170         -533.4447292  2.7200         -536.1647370  16.348  10.165  15.433   6.933
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3816 Dev= 0.10% S= 4.17 time= 0.30
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.73
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1661.6    
 decide> The unconnected minima in the chain and their distances are:
     8       11.72    16    16        2.94     4 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 16_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5216 Dev= 0.37% S= 17.89 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     609 steps. Energy=    -535.4953243       time=       1.52
 Minus side of path:                     660 steps. Energy=    -537.8519727       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  3.4647         -532.0306162  5.8214         -537.8519727   9.535   6.277  13.400   7.985
        *NEW* (Placed in 23)                                    Known (#8)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 4_S and 16_U using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.0393 Dev= 2.31% S= 4.27 time= 2.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.17

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     598 steps. Energy=    -535.4953243       time=       1.48
 Minus side of path:                     598 steps. Energy=    -535.6613286       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  8.3337         -527.1616495  8.4997         -535.6613286   3.402   2.943  44.641   2.397
        Known (#16)                                             Known (#4)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     974.10    
 decide> The unconnected minima in the chain and their distances are:
    23        9.91    16 
 

 checkpair> Energies of the minima in the pair    16   23 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_S and 23_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9458 Dev= 0.68% S= 15.38 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     699 steps. Energy=    -535.6613286       time=       1.80
 Minus side of path:                     705 steps. Energy=    -535.4953243       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286  5.4743         -530.1870663  5.3083         -535.4953243  25.415  10.539  13.456   7.952
        Known (#4)                                              Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -535.5404266 0.11087        -535.4295578 0.23177        -535.6613286   6.046   5.422  13.370   8.003
  18     -535.6613286  5.4743        -530.1870663  5.3083        -535.4953243  25.415  10.539  13.456   7.952
  16     -535.4953243  3.4647        -532.0306162  5.8214        -537.8519727   9.535   6.277  13.400   7.985
   5     -537.8519727  1.1569        -536.6950651 0.48087        -537.1759323   9.995   7.937   4.334  24.691
  10     -537.1759323  8.5980        -528.5779356  8.5493        -537.1272803   4.611   3.640  18.382   5.821
   7     -537.1272803 0.37584        -536.7514403 0.55659        -537.3080266  13.559  12.592   4.019  26.624

 Number of TS in the path       =      6
 Number of cycles               =     12

 Elapsed time=                               253.43
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             50127 time=         101.19 %= 39.9
 OPTIM> # of energy+gradient+Hessian calls=      1576 time=          86.64 %= 34.2
