
 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 10:39:28
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.7361639     RMS force=    0.8004522200E-06
 OPTIM> Final energy  =    -533.1184775     RMS force=    0.9270194767E-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=     17376.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.90     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.1807 Dev= 0.19% S= 31.59 time= 7.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   9.35

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     635 steps. Energy=    -530.3942167       time=       2.10
 Minus side of path:                     659 steps. Energy=    -529.7361639       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3942167  3.7462         -526.6480103  3.0882         -529.7361639  28.843  25.804   3.690  29.000
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1242.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4407 Dev= 2.10% S= 13.08 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   9.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     667 steps. Energy=    -533.8398366       time=       1.69
 Minus side of path:                     622 steps. Energy=    -533.8398366       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.815   3.122  51.837   2.064
        *NEW* (Placed in 4)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2484.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.1903 Dev= 4.46% S= 16.21 time= 37.24
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):        103
 DNEB run yielded 2 true transition state(s) time=  12.49

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     621 steps. Energy=    -533.1137445       time=       1.55
 Minus side of path:                     619 steps. Energy=    -533.1184775       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1137445  8.7765         -524.3372905  8.7812         -533.1184775   2.462   1.723  94.913   1.127
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     595 steps. Energy=    -539.6232379       time=       1.47
 Minus side of path:                     655 steps. Energy=    -536.4490034       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.6232379  6.3567         -533.2664995  3.1825         -536.4490034  13.329   9.412   3.719  28.771
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1125.5    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3573 Dev= 3.29% S= 12.54 time= 0.64
 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=  28.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2251.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0777 Dev= 5.54% S= 17.77 time= 37.37
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.51
 isnewts> transition state is the same as number        4 energy=     -533.2664995250
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     598 steps. Energy=    -539.6232379       time=       1.49
 Minus side of path:                     643 steps. Energy=    -536.4490034       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.6232379  6.3567         -533.2664995  3.1825         -536.4490034  13.330   9.412   3.721  28.755
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4734.9    
 decide> The unconnected minima in the chain and their distances are:
     5       15.36     4     4       10.36     3 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3229 Dev= 0.49% S= 17.31 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   9.71

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     653 steps. Energy=    -533.8398366       time=       1.66
 Minus side of path:                     661 steps. Energy=    -539.6232379       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366 0.54844         -533.2913975  6.3318         -539.6232379  21.199  19.506   3.737  28.631
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.3689 Dev= 0.39% S= 10.83 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.03

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     687 steps. Energy=    -533.0315202       time=       1.72
 Minus side of path:                     584 steps. Energy=    -530.3942167       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202  2.6667         -530.3648557 0.29361E-01     -530.3942167   6.584   6.126   9.488  11.277
        *NEW* (Placed in 8)                                     Known (#3)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1760.3    
 decide> The unconnected minima in the chain and their distances are:
     5       12.07     8 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4210 Dev= 2.34% S= 14.07 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.09
 isnewts> transition state is the same as number        2 energy=     -532.6529488100
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     673 steps. Energy=    -533.8398366       time=       1.68
 Minus side of path:                     638 steps. Energy=    -533.8398366       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.828   3.148  50.190   2.132
        Known (#4)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1884.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35     8 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4833 Dev= 1.67% S= 14.56 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.23
 isnewts> transition state is the same as number        2 energy=     -532.6529488100
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3520.6    
 decide> The unconnected minima in the chain and their distances are:
     5       12.07     8 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1678 Dev= 9.53% S= 25.56 time= 37.09
 Following    3 images are candidates for TS:    1   17   21  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         28
 DNEB run yielded 3 true transition state(s) time=  13.32
 isnewts> transition state is the same as number        2 energy=     -532.6529488097
 tryconnect> Will not repeat search for TS      3 same as TS      2

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     692 steps. Energy=    -535.7894876       time=       1.73
 Minus side of path:                     596 steps. Energy=    -533.1137445       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  2.7043         -533.0852320 0.28512E-01     -533.1137445   6.577   5.995  10.243  10.446
        *NEW* (Placed in 9)                                     Known (#5)
 Unconnected minimum 9 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     596 steps. Energy=    -533.3981933       time=       1.46
 Minus side of path:                     787 steps. Energy=    -533.8398366       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3981933  1.2013         -532.1968861  1.6430         -533.8398366  13.489  12.062   4.212  25.406
        *NEW* (Placed in 10)                                    Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1239.1    
 decide> The unconnected minima in the chain and their distances are:
     9       10.74     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4954 Dev= 1.66% S= 12.72 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.09
 isnewts> transition state is the same as number        2 energy=     -532.6529488098
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1810.6    
 decide> The unconnected minima in the chain and their distances are:
     9       12.19     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4369 Dev= 3.12% S= 14.10 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.01
 isnewts> transition state is the same as number        7 energy=     -530.3648557028
 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:                     601 steps. Energy=    -530.3942167       time=       1.47
 Minus side of path:                     672 steps. Energy=    -533.0315202       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3942167 0.29361E-01     -530.3648557  2.6667         -533.0315202   6.585   6.126   9.491  11.273
        Known (#3)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2478.2    
 decide> The unconnected minima in the chain and their distances are:
     9       10.74     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 9_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1680 Dev= 5.44% S= 23.55 time= 37.15
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=   8.60
 isnewts> transition state is the same as number        2 energy=     -532.6529488098
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number       10 energy=     -532.1968861378
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     588 steps. Energy=    -533.3981933       time=       1.45
 Minus side of path:                     788 steps. Energy=    -533.8398366       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3981933  1.2013         -532.1968861  1.6430         -533.8398366  13.488  12.062   4.209  25.425
        Known (#10)                                             Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3485.4    
 decide> The unconnected minima in the chain and their distances are:
     9       14.51     4     4        7.56     8 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3941 Dev= 0.81% S= 16.43 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.83

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     579 steps. Energy=    -533.0315202       time=       1.41
 Minus side of path:                     651 steps. Energy=    -533.8398366       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202 0.14425E-01     -533.0170956 0.82274         -533.8398366   7.373   7.306   6.493  16.480
        Known (#8)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        8       4 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3621.1    
 decide> The unconnected minima in the chain and their distances are:
     9       12.19     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 9_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.2627 Dev= 3.86% S= 26.41 time= 37.17
 Following    2 images are candidates for TS:    1   11  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   8.23
 isnewts> transition state is the same as number        7 energy=     -530.3648557028
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       10 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3674.2    
 decide> The unconnected minima in the chain and their distances are:
     2       15.43     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3532 Dev= 0.79% S= 17.77 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  12.63
 isnewts> transition state is the same as number        6 energy=     -533.2913975347
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     659 steps. Energy=    -533.8398366       time=       1.64
 Minus side of path:                     641 steps. Energy=    -539.6232379       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366 0.54844         -533.2913975  6.3318         -539.6232379  21.201  19.507   3.729  28.695
        Known (#4)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3768.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35     8 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 805 RMS= 0.4373 Dev= 2.56% S= 16.51 time= 37.10
 Following    2 images are candidates for TS:    8   16  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):        103
 DNEB run yielded 2 true transition state(s) time=  14.10

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     618 steps. Energy=    -535.7894876       time=       1.53
 Minus side of path:                     626 steps. Energy=    -535.7943745       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  8.7763         -527.0131904  8.7812         -535.7943745   2.465   1.725  95.152   1.125
        Known (#9)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     667 steps. Energy=    -536.5531285       time=       1.75
 Minus side of path:                     605 steps. Energy=    -533.5532321       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5531285  4.1655         -532.3876452  1.1656         -533.5532321  11.653  10.518   1.770  60.436
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1344.8    
 decide> The unconnected minima in the chain and their distances are:
    11       11.04     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4607 Dev= 2.36% S= 13.41 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.66
 isnewts> transition state is the same as number        2 energy=     -532.6529488100
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1941.7    
 decide> The unconnected minima in the chain and their distances are:
    11       12.48     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8107 Dev= 2.04% S= 14.63 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.93
 isnewts> transition state is the same as number        7 energy=     -530.3648557029
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2689.6    
 decide> The unconnected minima in the chain and their distances are:
    11       11.04     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 11_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.1305 Dev= 3.90% S= 17.88 time= 37.08
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=  10.77
 isnewts> transition state is the same as number        4 energy=     -533.2664995250
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       15 energy=     -527.0131904309
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     626 steps. Energy=    -535.7894876       time=       1.54
 Minus side of path:                     624 steps. Energy=    -535.7943745       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  8.7763         -527.0131904  8.7812         -535.7943745   2.473   1.734  88.616   1.207
        Known (#9)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3095.7    
 decide> The unconnected minima in the chain and their distances are:
    11       14.57     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 11_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3306 Dev= 0.80% S= 16.79 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.37
 isnewts> transition state is the same as number       10 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     3612.8    
 decide> The unconnected minima in the chain and their distances are:
    11       15.20    12    13        4.69    10 
 

 tryconnect> 140-iteration DNEB run for minima 11_F and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3235 Dev= 0.29% S= 15.88 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.44

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     615 steps. Energy=    -535.7943745       time=       1.50
 Minus side of path:                     600 steps. Energy=    -535.5345113       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7943745 0.32709         -535.4672854 0.67226E-01     -535.5345113  12.108  11.966   6.585  16.249
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0807 Dev= 0.07% S= 4.73 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     589 steps. Energy=    -533.5532321       time=       1.44
 Minus side of path:                     585 steps. Energy=    -533.3981933       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5532321 0.47099         -533.0822407 0.31595         -533.3981933   5.081   4.690   3.678  29.089
        Known (#13)                                             Known (#10)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 14 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     714.26    
 decide> The unconnected minima in the chain and their distances are:
    14        8.94    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6403 Dev= 0.16% S= 9.27 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.60

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     616 steps. Energy=    -536.5407357       time=       1.51
 Minus side of path:                     605 steps. Energy=    -535.5345113       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5407357  1.0124         -535.5283663 0.61450E-02     -535.5345113   5.528   5.423   4.249  25.182
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 15 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     65.479    
 decide> The unconnected minima in the chain and their distances are:
    15        4.03    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3088 Dev= 0.79% S= 4.70 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     647 steps. Energy=    -536.5531285       time=       1.60
 Minus side of path:                     615 steps. Energy=    -536.6809849       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5531285 0.44033         -536.1127986 0.56819         -536.6809849  14.397  13.257   3.957  27.042
        Known (#12)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 16 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     130.96    
 decide> The unconnected minima in the chain and their distances are:
    15        4.03    12 
 

 tryconnect> 315-iteration DNEB run for minima 12_S and 15_F using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 315 RMS= 0.2908 Dev= 4.38% S= 4.89 time= 5.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     647 steps. Energy=    -536.5407357       time=       1.60
 Minus side of path:                     648 steps. Energy=    -536.6809849       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5407357  8.5793         -527.9614747  8.7195         -536.6809849  11.000  10.053   4.455  24.019
        Known (#15)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -529.7361639  3.0882        -526.6480103  3.7462        -530.3942167  28.843  25.804   3.690  29.000
   7     -530.3942167 0.29361E-01    -530.3648557  2.6667        -533.0315202   6.584   6.126   9.488  11.277
  13     -533.0315202 0.14425E-01    -533.0170956 0.82274        -533.8398366   7.373   7.306   6.493  16.480
   2     -533.8398366  1.1869        -532.6529488  1.1869        -533.8398366   8.815   3.122  51.837   2.064
  10     -533.8398366  1.6430        -532.1968861  1.2013        -533.3981933  13.489  12.062   4.212  25.406
  19     -533.3981933 0.31595        -533.0822407 0.47099        -533.5532321   5.081   4.690   3.678  29.089
  16     -533.5532321  1.1656        -532.3876452  4.1655        -536.5531285  11.653  10.518   1.770  60.436
  21     -536.5531285 0.44033        -536.1127986 0.56819        -536.6809849  14.397  13.257   3.957  27.042
  22     -536.6809849  8.7195        -527.9614747  8.5793        -536.5407357  11.000  10.053   4.455  24.019
  20     -536.5407357  1.0124        -535.5283663 0.61450E-02    -535.5345113   5.528   5.423   4.249  25.182
  18     -535.5345113 0.67226E-01    -535.4672854 0.32709        -535.7943745  12.108  11.966   6.585  16.249
  15     -535.7943745  8.7812        -527.0131904  8.7763        -535.7894876   2.465   1.725  95.152   1.125
   9     -535.7894876  2.7043        -533.0852320 0.28512E-01    -533.1137445   6.577   5.995  10.243  10.446
   3     -533.1137445  8.7765        -524.3372905  8.7812        -533.1184775   2.462   1.723  94.913   1.127

 Number of TS in the path       =     14
 Number of cycles               =     24

 Elapsed time=                               576.85
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            194276 time=         388.05 %= 67.3
 OPTIM> # of energy+gradient+Hessian calls=      1984 time=         108.28 %= 18.8
