
 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 19:51:58
  [-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> 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
 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -452.2781596     RMS force=    0.8936516820E-06
 OPTIM> Final energy  =    -452.7320068     RMS force=    0.9835071976E-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=    0.12545E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 525 RMS= 0.0210 Dev= 4.43% S= 59.98 time= 60.42
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        246
 DNEB run yielded 1 true transition state(s) time= 122.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    2131 steps. Energy=    -452.7320068       time=      29.08
 Minus side of path:                    1462 steps. Energy=    -452.6231471       time=      16.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7320068  3.0432         -449.6888150  2.9343         -452.6231471  70.823  59.404   1.869 116.630
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.14591E+06
 decide> The unconnected minima in the chain and their distances are:
     3       52.65     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 3_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 525 RMS= 0.1081 Dev= 4.84% S= 62.25 time= 58.48
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  54.98
 isnewts> transition state is the same as number        1 energy=     -449.6888150232
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2078 steps. Energy=    -452.7320068       time=      27.77
 Minus side of path:                    1487 steps. Energy=    -452.6231471       time=      16.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7320068  3.0432         -449.6888150  2.9343         -452.6231471  70.823  59.403   1.869 116.657
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25090E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0338 Dev= 5.19% S= 60.27 time= 141.31
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 129.66
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.29181E+06
 decide> The unconnected minima in the chain and their distances are:
     3       52.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0710 Dev= 5.26% S= 64.54 time= 137.30
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  71.61
 isnewts> transition state is the same as number        1 energy=     -449.6888150245
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 875 RMS= 0.0563 Dev= 4.78% S= 60.84 time= 168.13
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 133.41
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     3       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 3_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 875 RMS= 0.0426 Dev= 4.41% S= 63.99 time= 163.22
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 115.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 945 RMS= 0.0135 Dev= 5.05% S= 62.21 time= 194.44
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 135.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     3       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 3_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 945 RMS= 0.0291 Dev= 5.84% S= 67.50 time= 190.50
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 114.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 1015 RMS= 0.0238 Dev= 5.16% S= 61.71 time= 224.33
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 135.09
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     3       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 3_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 1015 RMS= 0.0294 Dev= 4.16% S= 64.78 time= 218.85
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  61.69
 isnewts> transition state is the same as number        1 energy=     -449.6888150239
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 1085 RMS= 0.0382 Dev= 6.12% S= 63.37 time= 256.52
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  69.30

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1316 steps. Energy=    -453.8863868       time=      16.09
 Minus side of path:                    1560 steps. Energy=    -456.1288307       time=      21.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.818 119.907
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     3       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 3_F using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 1085 RMS= 0.0202 Dev= 5.27% S= 67.07 time= 253.65
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  48.06

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1319 steps. Energy=    -450.9153432       time=      15.79
 Minus side of path:                    2356 steps. Energy=    -458.1882429       time=      39.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9153432  4.1136         -446.8017729  11.386         -458.1882429  76.369  50.138   1.925 113.265
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     55344.    
 decide> The unconnected minima in the chain and their distances are:
     3       16.92     6     7       19.15     5     5       35.16     1 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1654 Dev= 1.59% S= 19.21 time= 6.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  49.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    2162 steps. Energy=    -456.1288307       time=      36.17
 Minus side of path:                    1520 steps. Energy=    -453.2555969       time=      19.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1288307  9.8123         -446.3165046  6.9391         -453.2555969  93.298  41.471   2.098 103.916
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0540 Dev= 0.19% S= 19.39 time= 6.71
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  25.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1311 steps. Energy=    -458.1882429       time=      15.77
 Minus side of path:                    1315 steps. Energy=    -456.1275534       time=      16.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.1882429  2.6200         -455.5681933 0.55936         -456.1275534  16.468  15.661   1.781 122.382
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 350 RMS= 0.0920 Dev= 1.34% S= 41.80 time= 26.80
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        222
 DNEB run yielded 1 true transition state(s) time= 116.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1442 steps. Energy=    -455.6752757       time=      15.97
 Minus side of path:                    1602 steps. Energy=    -458.1882429       time=      18.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6752757  2.0405         -453.6348043  4.5534         -458.1882429  63.223  55.049   2.360  92.375
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     61795.    
 decide> The unconnected minima in the chain and their distances are:
     3       14.89     8     4       38.82     1 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.5402 Dev= 1.60% S= 16.96 time= 4.17
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 120.61

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0438 Dev= 0.91% S= 41.96 time= 32.40
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  51.04

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1452 steps. Energy=    -453.3737518       time=      17.63
 Minus side of path:                    1513 steps. Energy=    -452.2781596       time=      18.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3737518  2.1982         -451.1755075  1.1027         -452.2781596  59.291  56.021   1.686 129.293
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     37333.    
 decide> The unconnected minima in the chain and their distances are:
     3       14.89     8     4       31.32    11 
 

 tryconnect> 1085-iteration DNEB run for minima 3_F and 8_U using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 1085 RMS= 0.0506 Dev= 5.17% S= 28.25 time= 250.63
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  77.19
 isnewts> transition state is the same as number        3 energy=     -449.2415590438
 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:                    1325 steps. Energy=    -453.8863868       time=      16.63
 Minus side of path:                    1552 steps. Energy=    -456.1288307       time=      24.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.816 120.017
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 4_U and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0381 Dev= 0.62% S= 32.11 time= 21.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.91

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1455 steps. Energy=    -453.3737518       time=      16.50
 Minus side of path:                    1316 steps. Energy=    -453.8863868       time=      14.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3737518  1.4259         -451.9479001  1.9385         -453.8863868  34.095  31.343   2.012 108.342
        Known (#11)                                             Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     11117.    
 decide> The unconnected minima in the chain and their distances are:
     3       16.92     6     9       11.24     5 
 

 tryconnect> 1085-iteration DNEB run for minima 3_F and 6_U using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 1085 RMS= 0.0449 Dev= 5.21% S= 28.97 time= 249.43
 Following    2 images are candidates for TS:   18   30  
 Converged to TS (number of iterations):         36
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 163.79
 isnewts> transition state is the same as number        5 energy=     -446.3165045915
 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:                    1510 steps. Energy=    -453.2555969       time=      16.94
 Minus side of path:                    2132 steps. Energy=    -456.0668624       time=      28.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2555969  6.9391         -446.3165046  9.7504         -456.0668624  91.551  58.207   1.772 123.040
        Known (#8)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0241 Dev= 0.00% S= 11.25 time= 2.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  24.44

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1284 steps. Energy=    -456.1288307       time=      14.60
 Minus side of path:                    1283 steps. Energy=    -456.1275534       time=      14.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1288307 0.13123E-01     -456.1157077 0.11846E-01     -456.1275534  11.383  11.245   1.534 142.147
        Known (#5)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     91891.    
 decide> The unconnected minima in the chain and their distances are:
     3       45.13     5 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 5_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0403 Dev= 2.02% S= 53.75 time= 44.48
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        211
 DNEB run yielded 1 true transition state(s) time= 115.88

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1449 steps. Energy=    -453.1453415       time=      16.09
 Minus side of path:                    1298 steps. Energy=    -452.7320068       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.47309         -452.6722522 0.59755E-01     -452.7320068  24.296  22.939   1.614 135.028
        *NEW* (Placed in 13)                                    Known (#2)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     62241.    
 decide> The unconnected minima in the chain and their distances are:
    13       39.63     8 
 

 tryconnect> 385-iteration DNEB run for minima 8_S and 13_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0409 Dev= 3.43% S= 44.59 time= 32.19
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  42.66

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1516 steps. Energy=    -453.1453415       time=      18.73
 Minus side of path:                    1325 steps. Energy=    -453.1628533       time=      14.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.89192         -452.2534257 0.90943         -453.1628533  47.344  40.305   1.775 122.818
        Known (#13)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9761.1    
 decide> The unconnected minima in the chain and their distances are:
    14       21.37     8 
 

 tryconnect> 210-iteration DNEB run for minima 8_S and 14_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0719 Dev= 0.80% S= 23.22 time= 9.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  67.14
 isnewts> transition state is the same as number        3 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     15604.    
 decide> The unconnected minima in the chain and their distances are:
    14       24.99     6 
 

 tryconnect> 245-iteration DNEB run for minima 6_S and 14_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0934 Dev= 0.80% S= 27.35 time= 12.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  79.32
 isnewts> transition state is the same as number        3 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     19522.    
 decide> The unconnected minima in the chain and their distances are:
    14       21.37     8 
 

 tryconnect> 1085-iteration DNEB run for minima 8_S and 14_F using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 1085 RMS= 0.0918 Dev= 5.19% S= 29.70 time= 252.12
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  62.38
 isnewts> transition state is the same as number        3 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     31208.    
 decide> The unconnected minima in the chain and their distances are:
    14       24.99     6 
 

 tryconnect> 1085-iteration DNEB run for minima 6_S and 14_F using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 1085 RMS= 0.0166 Dev= 5.18% S= 34.28 time= 251.13
 Following    2 images are candidates for TS:    1   14  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time= 108.33
 isnewts> transition state is the same as number        3 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1294 steps. Energy=    -450.9153432       time=      14.42
 Minus side of path:                    1341 steps. Energy=    -453.2555969       time=      16.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9153432 0.18390         -450.7314426  2.5242         -453.2555969  19.067  18.454   2.002 108.891
        Known (#6)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.11585E+06
 decide> The unconnected minima in the chain and their distances are:
    14       48.75     5 
 

 tryconnect> 490-iteration DNEB run for minima 5_S and 14_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0256 Dev= 0.49% S= 50.44 time= 51.99
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  24.33

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1287 steps. Energy=    -453.1628533       time=      15.17
 Minus side of path:                    1686 steps. Energy=    -456.1288307       time=      20.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1628533 0.11228E-01     -453.1516249  2.9772         -456.1288307  49.170  48.814   1.746 124.821
        Known (#14)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -452.2781596  1.1027        -451.1755075  2.1982        -453.3737518  59.291  56.021   1.686 129.293
  10     -453.3737518  1.4259        -451.9479001  1.9385        -453.8863868  34.095  31.343   2.012 108.342
   3     -453.8863868  4.6448        -449.2415590  6.8873        -456.1288307  44.964  37.231   1.818 119.907
  16     -456.1288307  2.9772        -453.1516249 0.11228E-01    -453.1628533  49.170  48.814   1.746 124.821
  14     -453.1628533 0.90943        -452.2534257 0.89192        -453.1453415  47.344  40.305   1.775 122.818
  13     -453.1453415 0.47309        -452.6722522 0.59755E-01    -452.7320068  24.296  22.939   1.614 135.028

 Number of TS in the path       =      6
 Number of cycles               =     23

 Elapsed time=                              6285.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            545886 time=        4073.21 %= 64.8
 OPTIM> # of energy+gradient+Hessian calls=      3871 time=        1074.58 %= 17.1
