
 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 11:36:48
  [-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=    -448.6323444     RMS force=    0.9777542474E-06
 OPTIM> Final energy  =    -451.7197079     RMS force=    0.9823103084E-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=     6446.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.61     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1194 Dev= 0.26% S= 19.28 time= 6.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  32.81

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1272 steps. Energy=    -451.7197079       time=      13.61
 Minus side of path:                    1264 steps. Energy=    -450.5543324       time=      13.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7197079  3.3664         -448.3533023  2.2010         -450.5543324   6.579   5.822  42.840   5.089
        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=     6065.3    
 decide> The unconnected minima in the chain and their distances are:
     3       18.24     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0791 Dev= 0.24% S= 18.49 time= 6.62
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  68.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1616 steps. Energy=    -449.4757723       time=      21.66
 Minus side of path:                    1301 steps. Energy=    -448.6323444       time=      16.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4757723  1.3143         -448.1614398 0.47090         -448.6323444  55.625  53.090   3.878  56.212
        *NEW* (Placed in 4)                                     Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     12131.    
 decide> The unconnected minima in the chain and their distances are:
     3       18.24     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0091 Dev= 3.86% S= 21.89 time= 140.32
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  74.77
 isnewts> transition state is the same as number        2 energy=     -448.1614397871
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1594 steps. Energy=    -449.4757723       time=      19.57
 Minus side of path:                    1356 steps. Energy=    -448.6323444       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4757723  1.3143         -448.1614398 0.47090         -448.6323444  55.624  53.089   3.880  56.184
        Known (#4)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     12892.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.61     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0359 Dev= 5.64% S= 26.22 time= 139.71
 Following    2 images are candidates for TS:    2   11  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        138
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  97.64
 isnewts> transition state is the same as number        2 energy=     -448.1614397870
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        1 energy=     -448.3533023043
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1301 steps. Energy=    -451.7197079       time=      14.31
 Minus side of path:                    1253 steps. Energy=    -450.5543324       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7197079  3.3664         -448.3533023  2.2010         -450.5543324   6.585   5.830  41.874   5.206
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12406E+06
 decide> The unconnected minima in the chain and their distances are:
     3       49.87     4 
 

 tryconnect> 490-iteration DNEB run for minima 3_F and 4_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0273 Dev= 1.47% S= 53.54 time= 51.49
 Following    2 images are candidates for TS:    7   13  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        218
 DNEB run yielded 1 true transition state(s) time= 245.88
 isnewts> transition state is the same as number        2 energy=     -448.1614397880
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.12576E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.10     4 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 4_S using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.0336 Dev= 4.79% S= 57.65 time= 59.62
 Following    3 images are candidates for TS:    7   10   14  
 Converged to TS (number of iterations):        164
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        224
 DNEB run yielded 2 true transition state(s) time= 342.52
 isnewts> transition state is the same as number        2 energy=     -448.1614397874
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1635 steps. Energy=    -452.6035176       time=      19.10
 Minus side of path:                    1242 steps. Energy=    -450.4890958       time=      12.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6035176  2.1310         -450.4725495 0.16546E-01     -450.4890958  49.426  48.748   2.076 105.013
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     86445.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.22     6     5       22.36     4 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 6_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0320 Dev= 0.54% S= 44.27 time= 37.92
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  35.09
 isnewts> transition state is the same as number        5 energy=     -450.4725495183
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1260 steps. Energy=    -450.4890958       time=      13.65
 Minus side of path:                    1622 steps. Energy=    -452.6035176       time=      21.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4890958 0.16546E-01     -450.4725495  2.1310         -452.6035176  49.425  48.749   2.071 105.271
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 4_S and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1003 Dev= 0.20% S= 23.13 time= 9.51
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        219
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time= 145.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1408 steps. Energy=    -451.8952719       time=      15.29
 Minus side of path:                    1253 steps. Energy=    -449.4757723       time=      12.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8952719  2.5735         -449.3217415 0.15403         -449.4757723  24.562  23.121   6.297  34.618
        *NEW* (Placed in 7)                                     Known (#4)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1241 steps. Energy=    -451.4346072       time=      12.82
 Minus side of path:                    1255 steps. Energy=    -452.6035176       time=      13.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4346072  2.1985         -449.2360590  3.3675         -452.6035176   6.578   5.817  42.855   5.087
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     90271.    
 decide> The unconnected minima in the chain and their distances are:
     3       42.99     6     8       22.11     4 
 

 tryconnect> 420-iteration DNEB run for minima 3_F and 6_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2452524026    
 Double-ended search iterations= 420 RMS= 0.2352 Dev= 5.90% S= 48.05 time= 38.15
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):        136
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time= 119.41
 isnewts> transition state is the same as number        5 energy=     -450.4725495184
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1564 steps. Energy=    -451.4346072       time=      20.49
 Minus side of path:                    1310 steps. Energy=    -450.5543324       time=      15.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4346072  1.3550         -450.0796409 0.47469         -450.5543324  55.069  52.325   3.956  55.103
        Known (#8)                                              Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 4_S and 8_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0577 Dev= 0.22% S= 22.41 time= 9.52
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 141.00
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     21631.    
 decide> The unconnected minima in the chain and their distances are:
     8       22.11     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0079 Dev= 5.16% S= 26.05 time= 138.12
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 124.61
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     22365.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.36     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0914 Dev= 5.69% S= 28.50 time= 139.51
 Following    2 images are candidates for TS:    3   11  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time= 161.92
 isnewts> transition state is the same as number        8 energy=     -449.2360589681
 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:                    1238 steps. Energy=    -451.4346071       time=      15.12
 Minus side of path:                    1274 steps. Energy=    -452.6035176       time=      14.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4346071  2.1985         -449.2360590  3.3675         -452.6035176   6.579   5.819  42.666   5.109
        Known (#8)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     35185.    
 decide> The unconnected minima in the chain and their distances are:
     8       32.77     7 
 

 tryconnect> 315-iteration DNEB run for minima 7_S and 8_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0493 Dev= 1.39% S= 34.42 time= 21.40
 Following    2 images are candidates for TS:    3    6  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 290.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     36317.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.12     7 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 7_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0624 Dev= 1.51% S= 35.91 time= 21.18
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1200 steps. Energy=    -453.0077385       time=      12.26
 Minus side of path:                    1232 steps. Energy=    -454.1571822       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0077385  2.2063         -450.8014034  3.3558         -454.1571822   6.535   5.774  42.701   5.105
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     26222.    
 decide> The unconnected minima in the chain and their distances are:
     5       23.14    10     9       24.00     7 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 10_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0512 Dev= 0.11% S= 23.47 time= 9.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  46.16

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1211 steps. Energy=    -452.6035176       time=      13.39
 Minus side of path:                    1245 steps. Energy=    -453.1830303       time=      14.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6035176 0.12313         -452.4803864 0.70264         -453.1830303  17.105  16.854   7.859  27.738
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 7_S and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0253 Dev= 0.22% S= 24.36 time= 12.92
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  63.61

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1343 steps. Energy=    -451.8952719       time=      14.29
 Minus side of path:                    1274 steps. Energy=    -453.2992175       time=      13.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8952719 0.54270         -451.3525729  1.9466         -453.2992175  31.312  28.629   2.916  74.759
        Known (#7)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     16324.    
 decide> The unconnected minima in the chain and their distances are:
    11       25.37    12 
 

 tryconnect> 245-iteration DNEB run for minima 11_F and 12_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1074 Dev= 1.65% S= 27.85 time= 12.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  57.30

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1571 steps. Energy=    -456.6465303       time=      19.73
 Minus side of path:                    1218 steps. Energy=    -453.7866789       time=      13.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6465303  3.7143         -452.9322127 0.85447         -453.7866789  35.457  32.094   2.537  85.939
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     11766.    
 decide> The unconnected minima in the chain and their distances are:
    11        7.37    14    13       22.48    12 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4993 Dev= 0.01% S= 7.46 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  29.83

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1220 steps. Energy=    -453.1830303       time=      13.54
 Minus side of path:                    1271 steps. Energy=    -454.2675024       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1830303 0.92089E-02     -453.1738214  1.0937         -454.2675024   9.227   8.426   8.199  26.587
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 12_S and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2783 Dev= 0.68% S= 23.41 time= 9.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  23.79

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1222 steps. Energy=    -454.9736380       time=      13.47
 Minus side of path:                    1151 steps. Energy=    -453.8223068       time=      12.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9736380  3.3577         -451.6159671  2.2063         -453.8223068   6.535   5.773  42.714   5.104
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     6563.9    
 decide> The unconnected minima in the chain and their distances are:
    11        7.37    14    13       14.73    16    17       13.69    12 
 

 tryconnect> 560-iteration DNEB run for minima 11_F and 14_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 560 RMS= 0.0076 Dev= 5.54% S= 8.70 time= 67.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  21.78
 isnewts> transition state is the same as number       15 energy=     -453.1738213735
 tryconnect> Try the path again for ts      1 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:                    1283 steps. Energy=    -454.2675024       time=      13.40
 Minus side of path:                    1214 steps. Energy=    -453.1830303       time=      12.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2675024  1.0937         -453.1738214 0.92089E-02     -453.1830303   9.227   8.426   8.199  26.588
        Known (#15)                                             Known (#11)
 Alternative path found between members of the F set.

 tryconnect> 140-iteration DNEB run for minima 13_U and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1497 Dev= 0.08% S= 14.85 time= 4.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  26.29

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1212 steps. Energy=    -456.2027852       time=      13.29
 Minus side of path:                    1213 steps. Energy=    -454.9736380       time=      13.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2027852  1.5202         -454.6825892 0.29105         -454.9736380  10.914   9.608   2.166 100.667
        *NEW* (Placed in 18)                                    Known (#16)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 12_S and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0778 Dev= 0.04% S= 13.81 time= 4.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  28.00

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1227 steps. Energy=    -453.2992175       time=      14.46
 Minus side of path:                    1250 steps. Energy=    -453.3216371       time=      14.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2992175 0.19631         -453.1029093 0.21873         -453.3216371   6.773   6.532   3.147  69.268
        Known (#12)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     4439.3    
 decide> The unconnected minima in the chain and their distances are:
    15        9.95    14    13        7.41    18    16       14.50    12 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2276 Dev= 0.01% S= 9.96 time= 1.07
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 122.70

 tryconnect> 70-iteration DNEB run for minima 13_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2165 Dev= 0.00% S= 7.41 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  18.75

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1202 steps. Energy=    -456.6465303       time=      14.15
 Minus side of path:                    1124 steps. Energy=    -456.2027852       time=      12.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6465303 0.46794         -456.1785868 0.24198E-01     -456.2027852   7.431   7.407   4.757  45.830
        Known (#13)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 12_S and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.7128 Dev= 0.55% S= 15.01 time= 4.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.91

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1224 steps. Energy=    -453.2992175       time=      13.44
 Minus side of path:                    1256 steps. Energy=    -454.4486400       time=      14.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2992175  2.2090         -451.0902067  3.3584         -454.4486400   6.538   5.773  42.618   5.115
        Known (#12)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     3790.3    
 decide> The unconnected minima in the chain and their distances are:
    11        7.37    14    16       13.73    20 
 

 tryconnect> 805-iteration DNEB run for minima 11_F and 14_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0751 Dev= 3.24% S= 8.70 time= 139.94
 Following    2 images are candidates for TS:    4   14  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  43.32
 isnewts> transition state is the same as number       15 energy=     -453.1738213725
 tryconnect> Will not repeat search for TS      1 same as TS     15

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1250 steps. Energy=    -454.2675024       time=      14.85
 Minus side of path:                    1263 steps. Energy=    -453.7866789       time=      15.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2675024 0.80388         -453.4636243 0.32305         -453.7866789  10.227   9.946   2.559  85.176
        Known (#15)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 16_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3022 Dev= 0.05% S= 13.84 time= 4.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  28.77

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1244 steps. Energy=    -454.4486400       time=      13.37
 Minus side of path:                    1218 steps. Energy=    -454.4766819       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.4486400 0.19332         -454.2553191 0.22136         -454.4766819   6.773   6.535   3.149  69.220
        Known (#20)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     3531.5    
 decide> The unconnected minima in the chain and their distances are:
    17       15.23    20 
 

 tryconnect> 140-iteration DNEB run for minima 17_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1418 Dev= 0.21% S= 15.82 time= 4.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  25.99
 isnewts> transition state is the same as number       16 energy=     -451.6159671316
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1193 steps. Energy=    -454.9736380       time=      13.62
 Minus side of path:                    1150 steps. Energy=    -453.8223068       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9736380  3.3577         -451.6159671  2.2063         -453.8223068   6.535   5.773  42.670   5.109
        Known (#16)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     4533.6    
 decide> The unconnected minima in the chain and their distances are:
    16       16.55    21 
 

 tryconnect> 140-iteration DNEB run for minima 16_F and 21_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.4594 Dev= 0.12% S= 16.79 time= 4.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.01

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1240 steps. Energy=    -454.9736380       time=      13.88
 Minus side of path:                    1211 steps. Energy=    -454.4766819       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9736380 0.61286         -454.3607741 0.11591         -454.4766819  18.959  16.553   2.642  82.513
        Known (#16)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -448.6323444 0.47090        -448.1614398  1.3143        -449.4757723  55.625  53.090   3.878  56.212
   7     -449.4757723 0.15403        -449.3217415  2.5735        -451.8952719  24.562  23.121   6.297  34.618
  13     -451.8952719 0.54270        -451.3525729  1.9466        -453.2992175  31.312  28.629   2.916  74.759
  21     -453.2992175  2.2090        -451.0902067  3.3584        -454.4486400   6.538   5.773  42.618   5.115
  23     -454.4486400 0.19332        -454.2553191 0.22136        -454.4766819   6.773   6.535   3.149  69.220
  25     -454.4766819 0.11591        -454.3607741 0.61286        -454.9736380  18.959  16.553   2.642  82.513
  18     -454.9736380 0.29105        -454.6825892  1.5202        -456.2027852  10.914   9.608   2.166 100.667
  20     -456.2027852 0.24198E-01    -456.1785868 0.46794        -456.6465303   7.431   7.407   4.757  45.830
  14     -456.6465303  3.7143        -452.9322127 0.85447        -453.7866789  35.457  32.094   2.537  85.939
  22     -453.7866789 0.32305        -453.4636243 0.80388        -454.2675024  10.227   9.946   2.559  85.176
  15     -454.2675024  1.0937        -453.1738214 0.92089E-02    -453.1830303   9.227   8.426   8.199  26.587
  12     -453.1830303 0.70264        -452.4803864 0.12313        -452.6035176  17.105  16.854   7.859  27.738
   8     -452.6035176  3.3675        -449.2360590  2.1985        -451.4346072   6.578   5.817  42.855   5.087
   9     -451.4346072  1.3550        -450.0796409 0.47469        -450.5543324  55.069  52.325   3.956  55.103
   1     -450.5543324  2.2010        -448.3533023  3.3664        -451.7197079   6.579   5.822  42.840   5.089

 Number of TS in the path       =     15
 Number of cycles               =     20

 Elapsed time=                              4338.91
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            269971 time=        2017.97 %= 46.5
 OPTIM> # of energy+gradient+Hessian calls=      4254 time=        1216.98 %= 28.0
