
 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 05/23/2012 at 21:53:44
  [-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=    -447.5510620     RMS force=    0.9398013870E-06
 OPTIM> Final energy  =    -447.3128016     RMS force=    0.9581445813E-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=    0.61790E+06
 decide> The unconnected minima in the chain and their distances are:
     2       85.17     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0471 Dev= 4.41% S= 111.67 time= 138.38
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):        170
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 221.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1287 steps. Energy=    -446.7437795       time=      14.03
 Minus side of path:                    1344 steps. Energy=    -447.3084615       time=      15.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7437795 0.73384E-01     -446.6703956 0.63807         -447.3084615  24.384  22.463   1.735 125.617
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.33278E+06
 decide> The unconnected minima in the chain and their distances are:
     2       66.08     4     3       35.36     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 4_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 665 RMS= 0.0746 Dev= 4.80% S= 83.66 time= 94.51
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         70
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  83.55

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1326 steps. Energy=    -446.9118337       time=      17.75
 Minus side of path:                    1445 steps. Energy=    -448.8985101       time=      19.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9118337  3.6960         -443.2158646  5.6826         -448.8985101  37.537  28.534  13.889  15.696
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1420 steps. Energy=    -448.4802706       time=      17.59
 Minus side of path:                    1442 steps. Energy=    -447.3084615       time=      19.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4802706  6.8401         -441.6401813  5.6683         -447.3084615  42.691  32.420   8.053  27.070
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.1154 Dev= 0.79% S= 41.87 time= 26.67
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 146.99
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.19012E+06
 decide> The unconnected minima in the chain and their distances are:
     2       51.56     7     4       37.57     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 7_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 525 RMS= 0.2477 Dev= 8.03% S= 68.11 time= 60.24
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):         85
 DNEB run yielded 2 true transition state(s) time= 127.21

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1416 steps. Energy=    -447.3128016       time=      15.68
 Minus side of path:                    2009 steps. Energy=    -448.4820488       time=      26.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.3128016  1.4943         -445.8185401  2.6635         -448.4820488  80.225  69.501   1.463 148.984
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1444 steps. Energy=    -450.7047863       time=      16.28
 Minus side of path:                    1320 steps. Energy=    -448.6681024       time=      14.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7047863  5.7354         -444.9694237  3.6987         -448.6681024  38.080  29.608  15.121  14.417
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 385 RMS= 0.1438 Dev= 1.63% S= 46.71 time= 31.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time= 100.96
 isnewts> transition state is the same as number        1 energy=     -446.6703955793
 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:                    1301 steps. Energy=    -446.7437795       time=      13.87
 Minus side of path:                    1335 steps. Energy=    -447.3084615       time=      14.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7437795 0.73384E-01     -446.6703956 0.63807         -447.3084615  24.385  22.464   1.735 125.673
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     86910.    
 decide> The unconnected minima in the chain and their distances are:
     8       44.30     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 8_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 455 RMS= 0.1054 Dev= 4.83% S= 57.37 time= 44.13
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  41.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1321 steps. Energy=    -448.1130365       time=      14.08
 Minus side of path:                    2513 steps. Energy=    -450.5519158       time=      38.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  6.4636         -441.6494363  8.9025         -450.5519158  68.781  60.036   2.660  81.969
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     59992.    
 decide> The unconnected minima in the chain and their distances are:
     8       27.97     9    10       10.91     7     3       32.83    11    11       11.24     1 
 

 tryconnect> 280-iteration DNEB run for minima 8_F and 9_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 0.1858 Dev= 1.00% S= 33.22 time= 16.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  52.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1460 steps. Energy=    -448.4820488       time=      16.55
 Minus side of path:                    1285 steps. Energy=    -449.0641102       time=      13.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4820488 0.15674         -448.3253088 0.73880         -449.0641102  32.710  27.725   1.598 136.441
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1731 Dev= 0.09% S= 12.01 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  25.52

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1300 steps. Energy=    -448.4802706       time=      13.79
 Minus side of path:                    1278 steps. Energy=    -448.6681024       time=      13.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4802706  2.5171         -445.9631654  2.7049         -448.6681024  13.861  10.917  16.458  13.246
        Known (#7)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 3_U and 11_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 315 RMS= 0.1703 Dev= 0.51% S= 37.93 time= 21.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  62.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1319 steps. Energy=    -446.8221034       time=      13.96
 Minus side of path:                    1314 steps. Energy=    -446.9070745       time=      13.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8221034  2.7452         -444.0769516  2.8301         -446.9070745  15.449  12.262  16.108  13.534
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2700 Dev= 0.25% S= 12.51 time= 2.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.40

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1319 steps. Energy=    -447.5510620       time=      13.96
 Minus side of path:                    1310 steps. Energy=    -448.1130365       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  2.3270         -445.2240602  2.8890         -448.1130365  14.211  11.248  17.606  12.382
        Known (#1)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     36363.    
 decide> The unconnected minima in the chain and their distances are:
    13       19.04    10     3       25.12    14    14       23.87    11 
 

 tryconnect> 175-iteration DNEB run for minima 10_U and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1459 Dev= 1.46% S= 21.42 time= 6.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  34.88
 isnewts> transition state is the same as number        5 energy=     -444.9694236600
 tryconnect> Try the path again for ts      1 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:                    1324 steps. Energy=    -448.6681024       time=      14.16
 Minus side of path:                    1447 steps. Energy=    -450.7047863       time=      16.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6681024  3.6987         -444.9694237  5.7354         -450.7047863  38.096  29.644  15.044  14.491
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_U and 14_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0175 Dev= 0.03% S= 25.31 time= 12.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  33.38

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1331 steps. Energy=    -446.8221034       time=      14.13
 Minus side of path:                    1296 steps. Energy=    -446.6921048       time=      13.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8221034 0.23147         -446.5906347 0.10147         -446.6921048  13.059  12.864  11.922  18.286
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 11_S and 14_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.5879 Dev= 1.29% S= 29.86 time= 12.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  67.40

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1353 steps. Energy=    -445.8038440       time=      14.43
 Minus side of path:                    1419 steps. Energy=    -446.8370756       time=      15.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8038440  1.2762         -444.5276019  2.3095         -446.8370756  40.747  29.149  12.438  17.526
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     34882.    
 decide> The unconnected minima in the chain and their distances are:
    13       20.35     9     3       24.35    16    16       22.91    11 
 

 tryconnect> 210-iteration DNEB run for minima 9_U and 13_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.5974 Dev= 1.70% S= 26.83 time= 9.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=  42.13

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1305 steps. Energy=    -449.0641102       time=      13.76
 Minus side of path:                    1342 steps. Energy=    -450.7047863       time=      14.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0641102  2.2639         -446.8002350  3.9046         -450.7047863  32.271  20.395  21.855   9.975
        Known (#13)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 3_F and 16_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0090 Dev= 0.06% S= 24.46 time= 12.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  28.62

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1357 steps. Energy=    -446.6921048       time=      14.53
 Minus side of path:                    1343 steps. Energy=    -446.7437795       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6921048 0.58969E-01     -446.6331362 0.11064         -446.7437795  24.808  24.352   1.679 129.804
        Known (#16)                                             Known (#3)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 11_S and 16_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1528 Dev= 0.89% S= 26.34 time= 9.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  53.93

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1291 steps. Energy=    -447.2483314       time=      13.56
 Minus side of path:                    1522 steps. Energy=    -448.8886940       time=      17.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2483314  4.4294         -442.8189163  6.0698         -448.8886940  37.289  26.558   7.860  27.735
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     14069.    
 decide> The unconnected minima in the chain and their distances are:
    15        5.09    18    18       24.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0357 Dev= 0.01% S= 5.10 time= 1.06
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.47

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1295 steps. Energy=    -446.9070745       time=      13.58
 Minus side of path:                    1271 steps. Energy=    -446.8370756       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9070745 0.70698E-01     -446.8363768 0.69883E-03     -446.8370756   5.096   5.090  11.200  19.465
        Known (#15)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 18_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.4394 Dev= 1.57% S= 33.42 time= 12.56
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         64
 DNEB run yielded 2 true transition state(s) time=  69.81

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1284 steps. Energy=    -447.7056032       time=      13.42
 Minus side of path:                    1267 steps. Energy=    -447.5510619       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  4.8953         -442.8103294  4.7407         -447.5510619  11.386   9.161  18.147  12.013
        *NEW* (Placed in 21)                                    Known (#1)
 Unconnected minimum 21 found its way to S set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1332 steps. Energy=    -447.7056032       time=      14.14
 Minus side of path:                    1312 steps. Energy=    -445.9437893       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  8.7448         -438.9607628  6.9830         -445.9437893  21.911  17.150  16.456  13.247
        Known (#21)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     9476.5    
 decide> The unconnected minima in the chain and their distances are:
    14       21.16    22 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 22_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.2383 Dev= 0.94% S= 26.61 time= 9.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  53.86

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1353 steps. Energy=    -448.1130365       time=      14.46
 Minus side of path:                    1349 steps. Energy=    -446.4654308       time=      14.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.0215         -445.0915762  1.3739         -446.4654308  32.718  25.650  11.836  18.418
        Known (#11)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     11133.    
 decide> The unconnected minima in the chain and their distances are:
    18       22.33    21 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 21_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2786 Dev= 1.70% S= 27.83 time= 9.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  90.93

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1503 steps. Energy=    -449.9297142       time=      16.78
 Minus side of path:                    1267 steps. Energy=    -448.2510144       time=      13.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9297142  3.9225         -446.0071725  2.2438         -448.2510144  39.828  33.745   4.664  46.737
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     11176.    
 decide> The unconnected minima in the chain and their distances are:
    14       22.36    23 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 23_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1990 Dev= 3.08% S= 25.57 time= 9.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  43.16

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1314 steps. Energy=    -446.1458736       time=      13.88
 Minus side of path:                    1310 steps. Energy=    -446.4654308       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1458736  2.4903         -443.6555690  2.8099         -446.4654308  13.866  10.963  17.908  12.173
        *NEW* (Placed in 26)                                    Known (#23)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     10608.    
 decide> The unconnected minima in the chain and their distances are:
    16       21.97    26 
 

 tryconnect> 210-iteration DNEB run for minima 16_F and 26_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 1.1806 Dev= 1.53% S= 24.70 time= 9.44
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 125.24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     11504.    
 decide> The unconnected minima in the chain and their distances are:
    18       22.57    22 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 22_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1563 Dev= 1.63% S= 26.66 time= 9.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  59.72
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 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:                    1532 steps. Energy=    -448.8886940       time=      17.25
 Minus side of path:                    1285 steps. Energy=    -447.2483314       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8886940  6.0698         -442.8189163  4.4294         -447.2483314  37.286  26.557   7.866  27.715
        Known (#20)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     12240.    
 decide> The unconnected minima in the chain and their distances are:
    16       23.05    22 
 

 tryconnect> 210-iteration DNEB run for minima 16_F and 22_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.2263 Dev= 0.64% S= 26.61 time= 9.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  55.69
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     12415.    
 decide> The unconnected minima in the chain and their distances are:
    14       23.16    26 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 26_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.8987 Dev= 2.05% S= 25.95 time= 9.43
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 118.32
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     12840.    
 decide> The unconnected minima in the chain and their distances are:
    15       23.42    21 
 

 tryconnect> 245-iteration DNEB run for minima 15_F and 21_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.3162 Dev= 1.27% S= 30.97 time= 12.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        185
 DNEB run yielded 1 true transition state(s) time=  93.12

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1286 steps. Energy=    -448.4335694       time=      13.40
 Minus side of path:                    1451 steps. Energy=    -448.1130365       time=      15.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4335694 0.65919         -447.7743829 0.33865         -448.1130365  32.358  30.692   1.701 128.178
        *NEW* (Placed in 27)                                    Known (#11)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 27 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     13174.    
 decide> The unconnected minima in the chain and their distances are:
    16       23.62    23 
 

 tryconnect> 245-iteration DNEB run for minima 16_F and 23_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.8409 Dev= 3.32% S= 27.76 time= 12.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  46.32
 isnewts> transition state is the same as number       23 energy=     -443.6555690269
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1338 steps. Energy=    -446.1458736       time=      14.25
 Minus side of path:                    1321 steps. Energy=    -446.4654308       time=      13.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1458736  2.4903         -443.6555690  2.8099         -446.4654308  13.866  10.962  17.931  12.158
        Known (#26)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 27 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     13965.    
 decide> The unconnected minima in the chain and their distances are:
    14       24.08    21 
 

 tryconnect> 245-iteration DNEB run for minima 14_F and 21_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 245 RMS= 0.3064 Dev= 0.56% S= 31.64 time= 12.39
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=  91.49
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 tryconnect> Will not repeat search for TS      1 same as TS     17

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1321 steps. Energy=    -447.7056032       time=      13.97
 Minus side of path:                    1315 steps. Energy=    -448.1130365       time=      13.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  4.6563         -443.0492574  5.0638         -448.1130365  12.371  10.295  17.862  12.205
        Known (#21)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 27 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     14016.    
 decide> The unconnected minima in the chain and their distances are:
    15       24.11    22 
 

 tryconnect> 245-iteration DNEB run for minima 15_F and 22_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.4362 Dev= 1.39% S= 29.70 time= 12.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  51.69

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1300 steps. Energy=    -448.1130365       time=      13.64
 Minus side of path:                    1302 steps. Energy=    -445.8901986       time=      13.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.3119         -444.8011102  1.0891         -445.8901986  12.972  12.161  22.657   9.622
        Known (#11)                                             *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     9389.1    
 decide> The unconnected minima in the chain and their distances are:
    16       21.10    28 
 

 tryconnect> 210-iteration DNEB run for minima 16_F and 28_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3870 Dev= 1.23% S= 24.65 time= 9.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  54.41
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     10509.    
 decide> The unconnected minima in the chain and their distances are:
    14       21.90    28 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 28_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2141 Dev= 1.32% S= 27.11 time= 9.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  68.55
 isnewts> transition state is the same as number       11 energy=     -445.2240602321
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1305 steps. Energy=    -447.5510620       time=      13.74
 Minus side of path:                    1346 steps. Energy=    -448.1130365       time=      14.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  2.3270         -445.2240602  2.8890         -448.1130365  14.211  11.249  17.594  12.390
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 28 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     13931.    
 decide> The unconnected minima in the chain and their distances are:
    18       24.06    28 
 

 tryconnect> 245-iteration DNEB run for minima 18_F and 28_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.3709 Dev= 1.04% S= 28.67 time= 12.71
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  44.81
 isnewts> transition state is the same as number       28 energy=     -444.8011101912
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1296 steps. Energy=    -448.1130365       time=      13.58
 Minus side of path:                    1314 steps. Energy=    -445.8901986       time=      13.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.3119         -444.8011102  1.0891         -445.8901986  12.972  12.159  22.714   9.598
        Known (#11)                                             Known (#28)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     14522.    
 decide> The unconnected minima in the chain and their distances are:
    18       24.40    11 
 

 tryconnect> 245-iteration DNEB run for minima 11_S and 18_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 1.7365 Dev= 1.16% S= 31.13 time= 12.68
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  57.69
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     14809.    
 decide> The unconnected minima in the chain and their distances are:
    15       24.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 15_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 4.3037 Dev= 2.45% S= 32.71 time= 12.09
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  50.01

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1314 steps. Energy=    -448.1130365       time=      13.86
 Minus side of path:                    1309 steps. Energy=    -446.2106134       time=      13.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.6393         -444.4736959  1.7369         -446.2106134  17.122  14.502  21.205  10.281
        Known (#11)                                             *NEW* (Placed in 29)
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     9315.6    
 decide> The unconnected minima in the chain and their distances are:
    15       21.04    29 
 

 tryconnect> 210-iteration DNEB run for minima 15_F and 29_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.3663 Dev= 2.21% S= 26.62 time= 9.26
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):        159
 DNEB run yielded 2 true transition state(s) time= 118.24

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1311 steps. Energy=    -444.6144866       time=      13.81
 Minus side of path:                    1300 steps. Energy=    -446.9070745       time=      13.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6144866  1.0544         -443.5601041  3.3470         -446.9070745  10.231   9.720  21.470  10.154
        *NEW* (Placed in 30)                                    Known (#15)
 Unconnected minimum 30 found its way to F set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1330 steps. Energy=    -448.7013552       time=      14.05
 Minus side of path:                    1447 steps. Energy=    -448.3841593       time=      15.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7013552 0.65905         -448.0423056 0.34185         -448.3841593  32.594  30.945   1.671 130.432
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 32 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     9991.1    
 decide> The unconnected minima in the chain and their distances are:
    18       21.54    29 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 29_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.2708 Dev= 0.45% S= 26.50 time= 9.42
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  85.34

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1544 steps. Energy=    -446.6925608       time=      17.47
 Minus side of path:                    1282 steps. Energy=    -445.0988731       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6925608  6.1215         -440.5710297  4.5278         -445.0988731  37.146  31.270   7.826  27.855
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1288 steps. Energy=    -448.3841593       time=      13.44
 Minus side of path:                    1322 steps. Energy=    -446.2106134       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3841593  8.3684         -440.0157721  6.1948         -446.2106134  17.279  13.308  22.439   9.715
        Known (#32)                                             Known (#29)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 34 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     10804.    
 decide> The unconnected minima in the chain and their distances are:
    14       22.11    32 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 32_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2764 Dev= 1.09% S= 28.13 time= 9.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  47.10

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1295 steps. Energy=    -448.0225010       time=      13.57
 Minus side of path:                    1311 steps. Energy=    -448.2228746       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0225010  3.7357         -444.2868018  3.9361         -448.2228746  17.446  15.250  22.759   9.579
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 36 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     9280.8    
 decide> The unconnected minima in the chain and their distances are:
    16       20.88    35    35        5.61    28 
 

 tryconnect> 210-iteration DNEB run for minima 16_F and 35_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3372 Dev= 1.53% S= 25.11 time= 9.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  93.83
 isnewts> transition state is the same as number       22 energy=     -446.0071725229
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1503 steps. Energy=    -449.9297142       time=      16.78
 Minus side of path:                    1276 steps. Energy=    -448.2510144       time=      13.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9297142  3.9225         -446.0071725  2.2438         -448.2510144  39.828  33.744   4.665  46.734
        Known (#24)                                             Known (#25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 28_S and 35_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1721 Dev= 0.51% S= 6.37 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.79

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1304 steps. Energy=    -448.0225010       time=      13.71
 Minus side of path:                    1226 steps. Energy=    -445.8901985       time=      12.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0225010  5.4896         -442.5328750  3.3573         -445.8901985   7.042   5.607  31.534   6.913
        Known (#35)                                             Known (#28)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     10048.    
 decide> The unconnected minima in the chain and their distances are:
    14       21.58    35 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 35_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2654 Dev= 1.36% S= 27.52 time= 9.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  57.12
 isnewts> transition state is the same as number       21 energy=     -445.0915761912
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1354 steps. Energy=    -448.1130365       time=      14.46
 Minus side of path:                    1377 steps. Energy=    -446.4654308       time=      14.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.0215         -445.0915762  1.3739         -446.4654308  32.719  25.671  11.786  18.497
        Known (#11)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 36 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     11664.    
 decide> The unconnected minima in the chain and their distances are:
    14       22.68    29 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 29_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.5575 Dev= 2.48% S= 30.71 time= 9.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  53.70

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1307 steps. Energy=    -446.2106134       time=      13.74
 Minus side of path:                    1291 steps. Energy=    -447.0724132       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2106134  1.3251         -444.8855215  2.1869         -447.0724132  18.361  15.786  17.479  12.472
        Known (#29)                                             *NEW* (Placed in 37)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 37 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     10362.    
 decide> The unconnected minima in the chain and their distances are:
    16       21.80    37 
 

 tryconnect> 210-iteration DNEB run for minima 16_F and 37_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2734 Dev= 1.90% S= 27.79 time= 9.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  60.10

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1264 steps. Energy=    -446.3583327       time=      13.12
 Minus side of path:                    1419 steps. Energy=    -448.0210719       time=      15.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3583327  4.9279         -441.4304215  6.5907         -448.0210719  28.704  24.365   5.152  42.312
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 39 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     11751.    
 decide> The unconnected minima in the chain and their distances are:
    14       22.73    37 
 

 tryconnect> 210-iteration DNEB run for minima 14_F and 37_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.6964 Dev= 0.98% S= 30.34 time= 9.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  58.59
 isnewts> transition state is the same as number       41 energy=     -441.4304214817
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 42 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1281 steps. Energy=    -446.3583327       time=      13.34
 Minus side of path:                    1428 steps. Energy=    -448.0210719       time=      15.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3583327  4.9279         -441.4304215  6.5907         -448.0210719  28.705  24.366   5.141  42.404
        Known (#38)                                             Known (#39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 39 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     12432.    
 decide> The unconnected minima in the chain and their distances are:
    18       23.17    37 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 37_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.3584 Dev= 0.39% S= 29.06 time= 9.29
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=  92.97
 isnewts> transition state is the same as number       27 energy=     -443.0492573856
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1304 steps. Energy=    -447.7056032       time=      13.72
 Minus side of path:                    1327 steps. Energy=    -448.1130365       time=      14.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  4.6563         -443.0492574  5.0638         -448.1130365  12.370  10.294  17.885  12.189
        Known (#21)                                             Known (#11)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1329 steps. Energy=    -447.7056032       time=      14.09
 Minus side of path:                    1325 steps. Energy=    -444.8589018       time=      14.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  2.9240         -444.7815753 0.77326E-01     -444.8589018  19.828   8.739   5.562  39.191
        Known (#21)                                             *NEW* (Placed in 40)
 Unconnected minimum 40 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 40 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     11933.    
 decide> The unconnected minima in the chain and their distances are:
    18       22.85    40 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 40_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.2079 Dev= 0.84% S= 28.21 time= 9.40
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  54.24

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1264 steps. Energy=    -446.9752669       time=      13.09
 Minus side of path:                    1361 steps. Energy=    -448.1226042       time=      14.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9752669  4.1573         -442.8179250  5.3047         -448.1226042  29.056  23.490   7.640  28.534
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 42 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     12238.    
 decide> The unconnected minima in the chain and their distances are:
    17       23.04    40 
 

 tryconnect> 210-iteration DNEB run for minima 17_F and 40_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1228 Dev= 1.47% S= 26.02 time= 9.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  39.63
 isnewts> transition state is the same as number       27 energy=     -443.0492573856
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 42 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     12627.    
 decide> The unconnected minima in the chain and their distances are:
    18       23.29    32 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 32_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.3024 Dev= 1.07% S= 27.80 time= 9.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  43.51

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1321 steps. Energy=    -448.1130365       time=      13.98
 Minus side of path:                    1284 steps. Energy=    -448.9752947       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1130365  3.1121         -445.0009478  3.9743         -448.9752947   8.900   7.700  29.870   7.298
        Known (#11)                                             *NEW* (Placed in 43)
 Unconnected minimum 43 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 43 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     12556.    
 decide> The unconnected minima in the chain and their distances are:
    18       23.24    43 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 43_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.2957 Dev= 0.99% S= 28.63 time= 9.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  56.91

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1311 steps. Energy=    -448.1223955       time=      13.80
 Minus side of path:                    1526 steps. Energy=    -449.7483928       time=      17.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1223955  4.5136         -443.6087953  6.1396         -449.7483928  33.679  23.831   7.513  29.015
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 45 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     12730.    
 decide> The unconnected minima in the chain and their distances are:
    18       23.35    36 
 

 tryconnect> 245-iteration DNEB run for minima 18_F and 36_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.1542 Dev= 2.24% S= 30.92 time= 12.75
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=  95.69
 isnewts> transition state is the same as number       47 energy=     -443.6087952697
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 48 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1310 steps. Energy=    -448.1223955       time=      13.80
 Minus side of path:                    1528 steps. Energy=    -449.7483928       time=      17.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1223955  4.5136         -443.6087953  6.1396         -449.7483928  33.733  23.906   7.485  29.124
        Known (#44)                                             Known (#45)
 Connection established between members of the U set.

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1287 steps. Energy=    -448.9752947       time=      13.44
 Minus side of path:                    1319 steps. Energy=    -448.2228746       time=      13.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9752947  3.9808         -444.9945097  3.2284         -448.2228746   8.937   7.686  29.270   7.448
        Known (#43)                                             Known (#36)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 45 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     12929.    
 decide> The unconnected minima in the chain and their distances are:
    30       23.47    40 
 

 tryconnect> 245-iteration DNEB run for minima 30_F and 40_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.4299 Dev= 3.73% S= 31.51 time= 12.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  50.64

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1288 steps. Energy=    -444.7254131       time=      13.47
 Minus side of path:                    1315 steps. Energy=    -446.8197723       time=      13.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.7254131  7.0191         -437.7063412  9.1134         -446.8197723  22.988  18.177  16.971  12.845
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 47 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     8498.5    
 decide> The unconnected minima in the chain and their distances are:
    30        7.89    46    47       20.01    29 
 

 tryconnect> 70-iteration DNEB run for minima 30_F and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1778 Dev= 0.09% S= 8.09 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.31

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1301 steps. Energy=    -444.6901444       time=      13.66
 Minus side of path:                    1301 steps. Energy=    -444.7254131       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6901444 0.10938         -444.5807686 0.14464         -444.7254131   6.376   6.010  22.595   9.648
        *NEW* (Placed in 48)                                    Known (#46)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 29_S and 47_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 210 RMS= 1.5930 Dev= 1.81% S= 28.26 time= 8.91
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=  90.52
 isnewts> transition state is the same as number       40 energy=     -444.8855214753
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 52 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1305 steps. Energy=    -447.0724132       time=      13.71
 Minus side of path:                    1330 steps. Energy=    -446.2106134       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.0724132  2.1869         -444.8855215  1.3251         -446.2106134  18.362  15.788  17.426  12.510
        Known (#37)                                             Known (#29)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1320 steps. Energy=    -445.9424019       time=      13.96
 Minus side of path:                    1326 steps. Energy=    -446.3017285       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9424019  4.6242         -441.3182422  4.9835         -446.3017285  11.873   9.753  14.966  14.566
        *NEW* (Placed in 49)                                    *NEW* (Placed in 50)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 50 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     10123.    
 decide> The unconnected minima in the chain and their distances are:
    30        4.42    48    46       21.57    40 
 

 tryconnect> 70-iteration DNEB run for minima 30_F and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0266 Dev= 0.01% S= 4.44 time= 1.06
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.12

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1293 steps. Energy=    -444.6901444       time=      13.55
 Minus side of path:                    1288 steps. Energy=    -444.6144866       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6901444 0.77614E-01     -444.6125304 0.19562E-02     -444.6144866   4.440   4.424  10.442  20.878
        Known (#48)                                             Known (#30)
 Unconnected minimum 48 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 40_S and 46_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 1.1399 Dev= 1.80% S= 30.32 time= 9.30
 Following    3 images are candidates for TS:    2    4    6  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         99
 Converged to TS (number of iterations):         47
 DNEB run yielded 3 true transition state(s) time= 123.36
 tryconnect> Transition state with energy     -323.8274289     ignored

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1324 steps. Energy=    -443.5941654       time=      14.00
 Minus side of path:                    1282 steps. Energy=    -445.9990337       time=      13.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.5941654  1.4200         -442.1741325  3.8249         -445.9990337  12.105  10.053  21.950   9.932
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1302 steps. Energy=    -447.1543784       time=      13.68
 Minus side of path:                    1290 steps. Energy=    -444.9516466       time=      13.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.1543784  8.3295         -438.8248472  6.1268         -444.9516466  18.176  14.402  18.036  12.087
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 54 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     7272.0    
 decide> The unconnected minima in the chain and their distances are:
    47       18.91    51    52        8.02    21 
 

 tryconnect> 175-iteration DNEB run for minima 47_F and 51_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.5394 Dev= 0.56% S= 24.47 time= 6.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  59.26

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1291 steps. Energy=    -447.0724132       time=      13.52
 Minus side of path:                    1314 steps. Energy=    -447.7670487       time=      13.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.0724132  3.1542         -443.9181853  3.8489         -447.7670487   9.166   7.947  28.831   7.561
        Known (#37)                                             *NEW* (Placed in 55)
 Unconnected minimum 55 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 21_S and 52_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3712 Dev= 0.21% S= 8.93 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  33.07

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1300 steps. Energy=    -445.9990337       time=      13.64
 Minus side of path:                    1348 steps. Energy=    -448.9752947       time=      14.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9990337 0.33888E-01     -445.9651458  3.0101         -448.9752947  18.025   8.556   5.114  42.627
        Known (#52)                                             Known (#43)
 Unconnected minimum 52 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 55 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     7329.3    
 decide> The unconnected minima in the chain and their distances are:
    46        6.59    53    54       19.17    40 
 

 tryconnect> 70-iteration DNEB run for minima 46_F and 53_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1512 Dev= 0.19% S= 7.18 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.31

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    1293 steps. Energy=    -447.1543784       time=      13.53
 Minus side of path:                    1283 steps. Energy=    -444.7254131       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.1543784  3.5889         -443.5654388  1.1600         -444.7254131   7.184   6.588  30.892   7.057
        Known (#53)                                             Known (#46)
 Unconnected minimum 53 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 40_S and 54_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 1.6432 Dev= 1.52% S= 24.22 time= 6.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  51.35

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1509 steps. Energy=    -448.8886940       time=      16.88
 Minus side of path:                    1293 steps. Energy=    -447.2025422       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8886940  6.1207         -442.7680239  4.4345         -447.2025422  37.211  25.886   8.753  24.906
        Known (#20)                                             *NEW* (Placed in 56)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 56 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     7725.7    
 decide> The unconnected minima in the chain and their distances are:
    54       19.77    52 
 

 tryconnect> 175-iteration DNEB run for minima 52_S and 54_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1852 Dev= 1.06% S= 23.20 time= 6.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  40.72

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1295 steps. Energy=    -445.0331718       time=      13.57
 Minus side of path:                    1290 steps. Energy=    -445.3974039       time=      13.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0331718  3.2459         -441.7872412  3.6102         -445.3974039  10.490   7.601  28.012   7.782
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 58 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      2 missing connections, weight=     6700.3    
 decide> The unconnected minima in the chain and their distances are:
    54        5.71    57    57       18.68    52 
 

 tryconnect> 70-iteration DNEB run for minima 54_F and 57_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0392 Dev= 0.01% S= 5.73 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.65

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                    1234 steps. Energy=    -444.9516466       time=      12.68
 Minus side of path:                    1279 steps. Energy=    -445.0331718       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9516466 0.94707E-02     -444.9421759 0.90996E-01     -445.0331718   5.732   5.708   9.396  23.201
        Known (#54)                                             Known (#57)
 Unconnected minimum 57 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 52_S and 57_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.5041 Dev= 0.84% S= 23.41 time= 6.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  41.35
 isnewts> transition state is the same as number       61 energy=     -441.7872412279
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 63 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1301 steps. Energy=    -445.0331718       time=      13.66
 Minus side of path:                    1300 steps. Energy=    -445.3974039       time=      13.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0331718  3.2459         -441.7872412  3.6102         -445.3974039  10.491   7.604  27.989   7.789
        Known (#57)                                             Known (#58)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 58 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     6786.1    
 decide> The unconnected minima in the chain and their distances are:
    57       18.93    40 
 

 tryconnect> 175-iteration DNEB run for minima 40_S and 57_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.3509 Dev= 0.72% S= 25.59 time= 6.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  51.23
 isnewts> transition state is the same as number       17 energy=     -442.8189163106
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 58 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      1 missing connections, weight=     6788.7    
 decide> The unconnected minima in the chain and their distances are:
    58       18.93    52 
 

 tryconnect> 175-iteration DNEB run for minima 52_S and 58_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3361 Dev= 0.59% S= 23.54 time= 6.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  55.02
 isnewts> transition state is the same as number       47 energy=     -443.6087952697
 tryconnect> Will not repeat search for TS      1 same as TS     47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 58 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     6904.3    
 decide> The unconnected minima in the chain and their distances are:
    58       19.04    40 
 

 tryconnect> 175-iteration DNEB run for minima 40_S and 58_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 1.6600 Dev= 0.98% S= 25.31 time= 6.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  58.84

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                    1910 steps. Energy=    -452.3322134       time=      24.04
 Minus side of path:                    1299 steps. Energy=    -449.6626057       time=      13.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3322134  7.2583         -445.0739355  4.5887         -449.6626057  49.295  33.717   3.122  69.818
        *NEW* (Placed in 59)                                    *NEW* (Placed in 60)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 60 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     7037.8    
 decide> The unconnected minima in the chain and their distances are:
    57       19.16    21 
 

 tryconnect> 175-iteration DNEB run for minima 21_S and 57_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.5298 Dev= 1.02% S= 26.16 time= 6.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  52.95

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                    1327 steps. Energy=    -446.2106134       time=      14.05
 Minus side of path:                    1328 steps. Energy=    -443.1226912       time=      14.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2106134  5.6880         -440.5225809  2.6001         -443.1226912  20.819  16.948  11.627  18.750
        Known (#29)                                             *NEW* (Placed in 61)
 Unconnected minimum 61 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 61 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     7271.5    
 decide> The unconnected minima in the chain and their distances are:
    58       19.37    21 
 

 tryconnect> 175-iteration DNEB run for minima 21_S and 58_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.6623 Dev= 1.28% S= 26.27 time= 6.43
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         83
 DNEB run yielded 2 true transition state(s) time=  82.04

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                    1331 steps. Energy=    -447.7056032       time=      14.13
 Minus side of path:                    1323 steps. Energy=    -448.4472142       time=      14.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7056032  3.2010         -444.5046183  3.9426         -448.4472142   8.904   7.696  29.662   7.350
        Known (#21)                                             *NEW* (Placed in 62)
 Unconnected minimum 62 found its way to S set.

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                    1318 steps. Energy=    -446.5617693       time=      13.89
 Minus side of path:                    1324 steps. Energy=    -443.4889910       time=      13.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.5617693  5.6388         -440.9229207  2.5661         -443.4889910  17.415  14.267  12.900  16.900
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              7120.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            432698 time=        3242.99 %= 45.5
 OPTIM> # of energy+gradient+Hessian calls=      6670 time=        1834.12 %= 25.8
