
 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 11:58:22
  [-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=    -532.4786512     RMS force=    0.8815864288E-06
 OPTIM> Final energy  =    -528.9172192     RMS force=    0.9959710030E-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=     7889.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.91     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= 0.3147 Dev= 0.96% S= 26.96 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  11.35

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     626 steps. Energy=    -532.1827447       time=       1.54
 Minus side of path:                     587 steps. Energy=    -531.8680100       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.64509         -531.5376588 0.33035         -531.8680100   9.169   8.418   5.936  18.026
        *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      2 steps with      2 missing connections, weight=     9763.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.42     4     4       16.48     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2206 Dev= 0.40% S= 19.18 time= 1.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     644 steps. Energy=    -529.3222250       time=       1.59
 Minus side of path:                     751 steps. Energy=    -533.2255430       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3222250  1.6262         -527.6960300  5.5295         -533.2255430  20.122  17.709   2.887  37.062
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6120 Dev= 0.91% S= 22.11 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     708 steps. Energy=    -533.0478937       time=       1.79
 Minus side of path:                     701 steps. Energy=    -532.3570695       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  2.7985         -530.2494109  2.1077         -532.3570695  17.828  13.032  12.836   8.336
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1435.5    
 decide> The unconnected minima in the chain and their distances are:
     2        4.59     5     6       10.71     7     8        4.82     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2485 Dev= 0.22% S= 5.01 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     610 steps. Energy=    -528.9172192       time=       1.51
 Minus side of path:                     645 steps. Energy=    -529.3222250       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9172192 0.10080         -528.8164172 0.50581         -529.3222250   5.609   4.590  20.007   5.348
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_F 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= 0.4578 Dev= 1.31% S= 16.07 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=  16.60

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     538 steps. Energy=    -532.1015301       time=       1.29
 Minus side of path:                     593 steps. Energy=    -532.1827447       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1015301 0.39239E-03     -532.1011377 0.81607E-01     -532.1827447   1.491   1.484   7.897  13.549
        *NEW* (Placed in 9)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0505 Dev= 0.16% S= 4.84 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.36

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     627 steps. Energy=    -532.3570695       time=       1.54
 Minus side of path:                     611 steps. Energy=    -532.4786512       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.670
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1308.4    
 decide> The unconnected minima in the chain and their distances are:
     6        4.50     3     9       10.68     7 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7279 Dev= 0.61% S= 5.02 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  14.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     625 steps. Energy=    -532.1827447       time=       1.54
 Minus side of path:                     778 steps. Energy=    -533.1290388       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.23129         -531.9514549  1.1776         -533.1290388  11.499  10.213   3.451  31.008
        Known (#3)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1760 Dev= 0.48% S= 14.60 time= 0.66
 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=  26.51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1455.5    
 decide> The unconnected minima in the chain and their distances are:
     6        5.05     9     3       10.99     7 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8260 Dev= 0.64% S= 5.51 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1170 steps. Energy=    -536.0534499       time=       3.47
 Minus side of path:                     572 steps. Energy=    -532.1015301       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  3.9540         -532.0994311 0.20990E-02     -532.1015301  15.139  14.809   2.409  44.412
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 7_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4444 Dev= 0.40% S= 14.79 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  16.70
 isnewts> transition state is the same as number        8 energy=     -532.0994311141
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1169 steps. Energy=    -536.0534499       time=       3.45
 Minus side of path:                     561 steps. Energy=    -532.1015301       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  3.9540         -532.0994311 0.20990E-02     -532.1015301  15.136  14.806   2.388  44.808
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1861.9    
 decide> The unconnected minima in the chain and their distances are:
     6        5.16     4     4       11.99     7 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2833 Dev= 0.77% S= 5.71 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.68
 isnewts> transition state is the same as number        1 energy=     -531.5376587788
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     612 steps. Energy=    -532.1827447       time=       1.50
 Minus side of path:                     587 steps. Energy=    -531.8680100       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447 0.64509         -531.5376588 0.33035         -531.8680100   9.169   8.418   5.943  18.004
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 7_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5630 Dev= 0.57% S= 17.19 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  13.46

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     659 steps. Energy=    -531.8106120       time=       1.64
 Minus side of path:                     814 steps. Energy=    -533.8197814       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8106120  1.6353         -530.1753070  3.6445         -533.8197814  23.959  20.932   3.816  28.040
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2454.4    
 decide> The unconnected minima in the chain and their distances are:
     6       10.71     7 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 7_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0881 Dev= 6.83% S= 20.85 time= 37.29
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     602 steps. Energy=    -533.2255430       time=       1.48
 Minus side of path:                     620 steps. Energy=    -533.0478937       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430 0.18681         -533.0387301 0.91636E-02     -533.0478937   4.303   4.066   6.272  17.061
        Known (#6)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     973.86    
 decide> The unconnected minima in the chain and their distances are:
    14        9.91     7 
 

 checkpair> Energies of the minima in the pair     7   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9769 Dev= 0.83% S= 15.03 time= 0.31
 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=  24.56
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1947.7    
 decide> The unconnected minima in the chain and their distances are:
    14        9.91     7 
 

 checkpair> Energies of the minima in the pair     7   14 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 7_S and 14_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 770 RMS= 0.1776 Dev= 1.94% S= 21.42 time= 34.05
 Following    2 images are candidates for TS:   10   14  
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):        245
 DNEB run yielded 2 true transition state(s) time=  41.98
 isnewts> transition state is the same as number        5 energy=     -532.1011377082
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     544 steps. Energy=    -532.1015301       time=       1.31
 Minus side of path:                     599 steps. Energy=    -532.1827447       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1015301 0.39239E-03     -532.1011377 0.81607E-01     -532.1827447   1.491   1.484   7.896  13.550
        Known (#9)                                              Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     615 steps. Energy=    -531.5007600       time=       1.51
 Minus side of path:                     659 steps. Energy=    -533.8197814       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5007600 0.30779         -531.1929712  2.6268         -533.8197814  12.949  12.404   2.128  50.287
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1002.6    
 decide> The unconnected minima in the chain and their distances are:
    14        9.85    15    15        3.64     7 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0591 Dev= 0.39% S= 12.92 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=  26.08

 tryconnect> 70-iteration DNEB run for minima 7_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.5281 Dev= 2.40% S= 4.21 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     612 steps. Energy=    -531.5007600       time=       1.50
 Minus side of path:                    1218 steps. Energy=    -536.0534499       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5007600 0.42780E-01     -531.4579796  4.5955         -536.0534499  17.509  16.086   2.860  37.406
        Known (#15)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1192.8    
 decide> The unconnected minima in the chain and their distances are:
    14        5.12     9     9        9.87    15    15        3.64     7 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5031 Dev= 1.85% S= 5.57 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.33
 isnewts> transition state is the same as number        8 energy=     -532.0994311135
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 70-iteration DNEB run for minima 9_U and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.9939 Dev= 1.04% S= 12.15 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  13.81

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     993 steps. Energy=    -536.0534499       time=       2.72
 Minus side of path:                     577 steps. Energy=    -531.5309555       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  4.5397         -531.5137849 0.17171E-01     -531.5309555  18.463  17.970   3.252  32.904
        Known (#17)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 7_S and 15_U using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 280 RMS= 0.1037 Dev= 8.26% S= 4.99 time= 4.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.48

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     605 steps. Energy=    -533.0478937       time=       1.48
 Minus side of path:                     818 steps. Energy=    -533.1290388       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  8.9982         -524.0497059  9.0793         -533.1290388  13.693  11.890   4.216  25.381
        Known (#7)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1155.5    
 decide> The unconnected minima in the chain and their distances are:
    14        5.66     3    10        9.91    19 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6806 Dev= 0.36% S= 6.13 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.46
 isnewts> transition state is the same as number        8 energy=     -532.0994311133
 tryconnect> Will not repeat search for TS      1 same as TS      8

 checkpair> Energies of the minima in the pair    10   19 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 19_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.8106 Dev= 0.84% S= 15.65 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     614 steps. Energy=    -531.5007600       time=       1.51
 Minus side of path:                    1199 steps. Energy=    -536.0534499       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5007600 0.42780E-01     -531.4579796  4.5955         -536.0534499  17.512  16.089   2.853  37.500
        *NEW* (Placed in 20)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1002.6    
 decide> The unconnected minima in the chain and their distances are:
    14        3.64    20    20        9.85     7 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 20_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3835 Dev= 1.49% S= 4.24 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.87
 isnewts> transition state is the same as number       18 energy=     -531.4579796493
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     619 steps. Energy=    -531.5007600       time=       1.52
 Minus side of path:                    1189 steps. Energy=    -536.0534499       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5007600 0.42780E-01     -531.4579796  4.5955         -536.0534499  17.522  16.100   2.862  37.386
        Known (#20)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 20_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8669 Dev= 0.48% S= 12.96 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=  22.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1215.4    
 decide> The unconnected minima in the chain and their distances are:
    14        3.64    20    20        9.91    15    15        3.64     7 
 

 tryconnect> 280-iteration DNEB run for minima 14_F and 20_U using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 280 RMS= 0.1172 Dev= 6.61% S= 4.80 time= 4.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     814 steps. Energy=    -533.1290388       time=       2.11
 Minus side of path:                     606 steps. Energy=    -533.0478937       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1290388  9.0793         -524.0497059  8.9982         -533.0478937  13.693  11.891   4.213  25.397
        Known (#10)                                             Known (#14)
 Unconnected minimum 10 found its way to F set.

 checkpair> Energies of the minima in the pair    15   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 15_U and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8072 Dev= 0.52% S= 15.06 time= 0.31
 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=  24.94

 tryconnect> 525-iteration DNEB run for minima 7_S and 15_U using 15 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 525 RMS= 2.7455 Dev= 6.37% S= 4.76 time= 15.86
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.43
 isnewts> transition state is the same as number       17 energy=     -524.0497059219
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -533.0478937       time=       1.55
 Minus side of path:                     835 steps. Energy=    -533.1290388       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  8.9982         -524.0497059  9.0793         -533.1290388  13.693  11.891   4.215  25.388
        Known (#7)                                              Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     1595.3    
 decide> The unconnected minima in the chain and their distances are:
    11        9.91    17    18        8.53     7 
 

 checkpair> Energies of the minima in the pair    11   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_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= 1.2042 Dev= 1.08% S= 15.53 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.71

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     814 steps. Energy=    -536.0534499       time=       2.14
 Minus side of path:                     619 steps. Energy=    -533.8873618       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  2.1767         -533.8767060 0.10656E-01     -533.8873618  13.162  11.977   4.854  22.042
        Known (#17)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 18_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2651 Dev= 0.48% S= 8.87 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.92
 isnewts> transition state is the same as number       16 energy=     -531.5137849060
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     780 steps. Energy=    -533.1290388       time=       2.01
 Minus side of path:                     576 steps. Energy=    -531.5309555       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1290388  1.6153         -531.5137849 0.17171E-01     -531.5309555  10.926  10.378   4.655  22.984
        Known (#19)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1064.4    
 decide> The unconnected minima in the chain and their distances are:
     3       10.21    15 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 15_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4240 Dev= 0.49% S= 12.71 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=   7.30

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     633 steps. Energy=    -533.7577533       time=       1.61
 Minus side of path:                     857 steps. Energy=    -536.0534499       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7577533 0.92718E-01     -533.6650357  2.3884         -536.0534499  16.740  15.160   4.159  25.725
        *NEW* (Placed in 22)                                    Known (#11)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     5.4255    
 decide> The unconnected minima in the chain and their distances are:
    22        1.76    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 22_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2914 Dev= 1.72% S= 2.34 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     593 steps. Energy=    -533.7577533       time=       1.47
 Minus side of path:                     611 steps. Energy=    -533.8197814       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7577533  8.6797         -525.0780929  8.7417         -533.8197814   2.439   1.758 100.745   1.062
        Known (#22)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -532.4786512 0.16526        -532.3133901 0.43679E-01    -532.3570695   5.464   4.817   2.154  49.670
   3     -532.3570695  2.1077        -530.2494109  2.7985        -533.0478937  17.828  13.032  12.836   8.336
  17     -533.0478937  8.9982        -524.0497059  9.0793        -533.1290388  13.693  11.890   4.216  25.381
  23     -533.1290388  1.6153        -531.5137849 0.17171E-01    -531.5309555  10.926  10.378   4.655  22.984
  16     -531.5309555 0.17171E-01    -531.5137849  4.5397        -536.0534499  18.463  17.970   3.252  32.904
  15     -536.0534499  4.5955        -531.4579796 0.42780E-01    -531.5007600  17.509  16.086   2.860  37.406
  14     -531.5007600 0.30779        -531.1929712  2.6268        -533.8197814  12.949  12.404   2.128  50.287
  25     -533.8197814  8.7417        -525.0780929  8.6797        -533.7577533   2.439   1.758 100.745   1.062
  24     -533.7577533 0.92718E-01    -533.6650357  2.3884        -536.0534499  16.740  15.160   4.159  25.725
   8     -536.0534499  3.9540        -532.0994311 0.20990E-02    -532.1015301  15.139  14.809   2.409  44.412
   5     -532.1015301 0.39239E-03    -532.1011377 0.81607E-01    -532.1827447   1.491   1.484   7.897  13.549
   7     -532.1827447 0.23129        -531.9514549  1.1776        -533.1290388  11.499  10.213   3.451  31.008
  20     -533.1290388  9.0793        -524.0497059  8.9982        -533.0478937  13.693  11.891   4.213  25.397
  12     -533.0478937 0.91636E-02    -533.0387301 0.18681        -533.2255430   4.303   4.066   6.272  17.061
   2     -533.2255430  5.5295        -527.6960300  1.6262        -529.3222250  20.122  17.709   2.887  37.062
   4     -529.3222250 0.50581        -528.8164172 0.10080        -528.9172192   5.609   4.590  20.007   5.348

 Number of TS in the path       =     16
 Number of cycles               =     17

 Elapsed time=                               545.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            122440 time=         243.81 %= 44.7
 OPTIM> # of energy+gradient+Hessian calls=      3319 time=         178.23 %= 32.7
