
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 09:33:17
  [-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=    -457.6855456     RMS force=    0.9286408601E-06
 OPTIM> Final energy  =    -446.8857592     RMS force=    0.9908424750E-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=    0.28225E+06
 decide> The unconnected minima in the chain and their distances are:
     2       65.60     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 665 RMS= 0.1279 Dev= 4.17% S= 90.13 time= 94.91
 Following    2 images are candidates for TS:   12   16  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):        115
 DNEB run yielded 2 true transition state(s) time= 109.26

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1534 steps. Energy=    -456.7785371       time=      19.37
 Minus side of path:                    1400 steps. Energy=    -446.2099012       time=      16.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7785371  13.599         -443.1791346  3.0308         -446.2099012  59.336  51.633   8.310  26.235
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1333 steps. Energy=    -447.2253794       time=      16.02
 Minus side of path:                    1386 steps. Energy=    -448.6447008       time=      16.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2253794 0.34685         -446.8785321  1.7662         -448.6447008  38.555  36.430   6.629  32.886
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     11688.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.39     4     3       12.40     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2472 Dev= 4.71% S= 24.53 time= 9.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  54.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1463 steps. Energy=    -449.7117186       time=      17.11
 Minus side of path:                    1402 steps. Energy=    -451.4292515       time=      15.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  4.8193         -444.8924380  6.5368         -451.4292515  50.778  38.965   5.351  40.736
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3854 Dev= 0.32% S= 13.04 time= 2.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  33.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1340 steps. Energy=    -455.1789493       time=      14.90
 Minus side of path:                    1272 steps. Energy=    -456.7785371       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1789493  1.2230         -453.9559062  2.8226         -456.7785371  16.806  10.526   2.302  94.706
        *NEW* (Placed in 9)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     21718.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.39     4     9       12.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0680 Dev= 5.43% S= 30.68 time= 138.63
 Following    3 images are candidates for TS:    8   12   17  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time=  89.62

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1306 steps. Energy=    -450.2259930       time=      13.74
 Minus side of path:                    1270 steps. Energy=    -449.2535917       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2259930  3.3127         -446.9132724  2.3403         -449.2535917   6.770   5.916  41.768   5.219
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1413 steps. Energy=    -450.4671789       time=      15.19
 Minus side of path:                    1445 steps. Energy=    -448.7803027       time=      15.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4671789  6.5455         -443.9216593  4.8586         -448.7803027  49.140  38.159   5.118  42.593
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1319 steps. Energy=    -446.8270692       time=      13.83
 Minus side of path:                    1313 steps. Energy=    -446.2099012       time=      13.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8270692  3.9176         -442.9094635  3.3004         -446.2099012  10.672   9.211  22.171   9.833
        *NEW* (Placed in 14)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1419 Dev= 0.56% S= 13.60 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  33.78

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1279 steps. Energy=    -457.6855456       time=      13.17
 Minus side of path:                    1269 steps. Energy=    -455.2166622       time=      13.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6855456  4.6659         -453.0196044  2.1971         -455.2166622  15.142  14.672   3.920  55.612
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     19807.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.19    14     3       12.40     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 14_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2100 Dev= 1.79% S= 28.25 time= 12.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  38.68
 isnewts> transition state is the same as number        5 energy=     -446.9132723908
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1284 steps. Energy=    -450.2259930       time=      14.81
 Minus side of path:                    1273 steps. Energy=    -449.2535917       time=      14.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2259930  3.3127         -446.9132724  2.3403         -449.2535917   6.770   5.916  41.742   5.223
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0662 Dev= 5.26% S= 18.31 time= 138.06
 Following    2 images are candidates for TS:    9   15  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  59.22
 isnewts> transition state is the same as number        4 energy=     -453.9559062226
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1308 steps. Energy=    -456.6127810       time=      13.91
 Minus side of path:                    1298 steps. Energy=    -457.6825301       time=      13.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6127810  2.6558         -453.9569884  3.7255         -457.6825301  25.300  20.309   4.614  47.252
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1323 steps. Energy=    -455.1789493       time=      14.10
 Minus side of path:                    1272 steps. Energy=    -456.7785371       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1789493  1.2230         -453.9559062  2.8226         -456.7785371  16.806  10.526   2.302  94.705
        Known (#9)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     21088.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.16    13    13       21.15     4     9       12.51    17    17       11.40     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 210 RMS= 0.3070 Dev= 1.22% S= 26.75 time= 9.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  43.77

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1267 steps. Energy=    -449.7117186       time=      13.24
 Minus side of path:                    1265 steps. Energy=    -448.7803027       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  3.2931         -446.4186074  2.3617         -448.7803027   6.813   5.915  42.376   5.144
        Known (#7)                                              Known (#13)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 4_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.5096 Dev= 1.48% S= 25.59 time= 9.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  29.64

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1318 steps. Energy=    -444.4456917       time=      14.79
 Minus side of path:                    1318 steps. Energy=    -446.2099012       time=      14.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4456917  4.2848         -440.1608605  6.0490         -446.2099012  12.020   9.569  20.377  10.698
        *NEW* (Placed in 18)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2998 Dev= 0.51% S= 13.12 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  35.72

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1282 steps. Energy=    -457.6825301       time=      13.20
 Minus side of path:                    1380 steps. Energy=    -455.2166622       time=      14.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6825301  4.6828         -452.9997001  2.2170         -455.2166622  20.356  18.607   3.400  64.126
        Known (#17)                                             Known (#15)
 Unconnected minimum 17 found its way to S set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0259 Dev= 0.00% S= 11.41 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  27.47

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1227 steps. Energy=    -457.6855456       time=      12.47
 Minus side of path:                    1231 steps. Energy=    -457.6825301       time=      12.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6855456 0.13130E-01     -457.6724155 0.10115E-01     -457.6825301  11.649  11.395   4.465  48.819
        Known (#1)                                              Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     19176.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.80    18     9       12.51    17 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 18_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1649 Dev= 2.98% S= 29.57 time= 12.87
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  73.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1418 steps. Energy=    -450.4094451       time=      15.25
 Minus side of path:                    1443 steps. Energy=    -448.7749872       time=      15.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4094451  6.4902         -443.9192515  4.8557         -448.7749872  50.824  39.997   5.840  37.332
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1317 steps. Energy=    -444.2089123       time=      13.76
 Minus side of path:                    1280 steps. Energy=    -444.4456916       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.2089123  4.9037         -439.3052188  5.1405         -444.4456916   7.624   6.487  43.345   5.029
        *NEW* (Placed in 21)                                    Known (#18)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 9_U and 17_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0369 Dev= 5.24% S= 17.31 time= 138.07
 Following    2 images are candidates for TS:    3   13  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  47.77
 isnewts> transition state is the same as number       14 energy=     -452.9997001106
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1289 steps. Energy=    -455.1789493       time=      13.72
 Minus side of path:                    1294 steps. Energy=    -455.7177176       time=      14.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1789493 0.93872E-01     -455.0850768 0.63264         -455.7177176  10.920   9.988   2.861  76.185
        Known (#9)                                              *NEW* (Placed in 22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1287 steps. Energy=    -457.6825301       time=      14.07
 Minus side of path:                    1383 steps. Energy=    -455.2166622       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6825301  4.6828         -452.9997001  2.2170         -455.2166622  20.356  18.607   3.400  64.110
        Known (#17)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     17058.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.47    21    22        8.08     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 21_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1273 Dev= 1.20% S= 29.08 time= 12.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  57.99

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1313 steps. Energy=    -446.5902996       time=      13.85
 Minus side of path:                    1307 steps. Energy=    -447.6865780       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.5902996  2.2286         -444.3617338  3.3248         -447.6865780   6.961   5.997  41.852   5.209
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4432 Dev= 0.74% S= 8.74 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  32.49
 isnewts> transition state is the same as number        8 energy=     -453.0196044206
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1286 steps. Energy=    -457.6855456       time=      13.99
 Minus side of path:                    1242 steps. Energy=    -455.2166622       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6855456  4.6659         -453.0196044  2.1971         -455.2166622  15.142  14.672   3.921  55.595
        Known (#1)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     19222.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.32    20    20       20.40     4    22        8.08     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 20_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 210 RMS= 0.4005 Dev= 0.75% S= 27.77 time= 9.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  41.58
 isnewts> transition state is the same as number        6 energy=     -443.9216593208
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1454 steps. Energy=    -450.4671789       time=      15.85
 Minus side of path:                    1455 steps. Energy=    -448.7803027       time=      15.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4671789  6.5455         -443.9216593  4.8586         -448.7803027  49.137  38.159   5.127  42.520
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 4_U and 20_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.3039 Dev= 2.08% S= 25.16 time= 9.33
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=  78.01
 isnewts> transition state is the same as number       13 energy=     -440.1608605022
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1303 steps. Energy=    -446.2099012       time=      14.49
 Minus side of path:                    1332 steps. Energy=    -444.4456917       time=      15.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2099012  6.0490         -440.1608605  4.2848         -444.4456917  12.054   9.604  20.742  10.510
        Known (#4)                                              Known (#18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1303 steps. Energy=    -446.1747890       time=      14.51
 Minus side of path:                    1286 steps. Energy=    -445.9265794       time=      14.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1747890  5.1660         -441.0088003  4.9178         -445.9265794   7.839   6.549  42.418   5.139
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 1_S and 22_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 630 RMS= 0.0854 Dev= 5.97% S= 19.06 time= 84.73
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  44.59
 isnewts> transition state is the same as number        8 energy=     -453.0196044206
 tryconnect> Will not repeat search for TS      1 same as TS      8

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1283 steps. Energy=    -455.7177176       time=      14.03
 Minus side of path:                    1279 steps. Energy=    -455.2166622       time=      14.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7177176  2.1631         -453.5546124  1.6620         -455.2166622  13.892  13.418   3.676  59.304
        Known (#22)                                             Known (#15)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     12302.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.10    25    25       18.54     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 25_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3371 Dev= 2.27% S= 23.25 time= 6.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  47.35

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1323 steps. Energy=    -442.9087613       time=      14.26
 Minus side of path:                    1353 steps. Energy=    -445.3325983       time=      14.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.9087613  2.8319         -440.0768893  5.2557         -445.3325983  18.828  15.385  12.172  17.909
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 25_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3338 Dev= 2.62% S= 23.00 time= 6.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  41.68

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1292 steps. Energy=    -447.8216575       time=      13.44
 Minus side of path:                    1280 steps. Energy=    -446.1747890       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8216575  5.8484         -441.9732209  4.2016         -446.1747890  11.434   9.051  22.133   9.850
        *NEW* (Placed in 29)                                    Known (#25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 29 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     9589.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.16    26    29       13.33    27    28        5.69    18 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 26_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.4581 Dev= 2.34% S= 24.77 time= 6.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  54.24

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1260 steps. Energy=    -445.9265794       time=      13.12
 Minus side of path:                    1290 steps. Energy=    -447.0931755       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9265794  2.1699         -443.7567158  3.3365         -447.0931755   6.695   5.887  42.312   5.152
        Known (#26)                                             *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 27_U and 29_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3539 Dev= 0.24% S= 15.94 time= 2.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  37.42

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1321 steps. Energy=    -442.9087613       time=      14.35
 Minus side of path:                    1303 steps. Energy=    -444.2063417       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.9087613  2.1225         -440.7862695  3.4201         -444.2063417  18.117  12.523  12.791  17.043
        Known (#27)                                             *NEW* (Placed in 31)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_S and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3277 Dev= 0.32% S= 6.38 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.53

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1301 steps. Energy=    -445.3325983       time=      13.54
 Minus side of path:                    1306 steps. Energy=    -444.4456917       time=      13.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3325983  3.2980         -442.0346041  2.4111         -444.4456917   6.871   5.695  42.529   5.126
        Known (#28)                                             Known (#18)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     7605.9    
 decide> The unconnected minima in the chain and their distances are:
     2       17.31    30    26        7.21     7     7       12.69    31 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 30_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.3529 Dev= 2.37% S= 22.52 time= 6.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  64.17

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1277 steps. Energy=    -449.7117186       time=      13.20
 Minus side of path:                    1298 steps. Energy=    -447.0931755       time=      13.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  4.0203         -445.6914396  1.4017         -447.0931755  12.774  10.439  22.129   9.851
        Known (#7)                                              Known (#30)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2678 Dev= 1.02% S= 7.99 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  31.21
 isnewts> transition state is the same as number       28 energy=     -443.7567158144
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1250 steps. Energy=    -445.9265794       time=      12.81
 Minus side of path:                    1292 steps. Energy=    -447.0931755       time=      13.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.9265794  2.1699         -443.7567158  3.3365         -447.0931755   6.696   5.887  42.307   5.153
        Known (#26)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 31_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2353 Dev= 0.55% S= 13.40 time= 2.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.77

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1315 steps. Energy=    -444.2063417       time=      13.73
 Minus side of path:                    1316 steps. Energy=    -447.0931755       time=      13.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.2063417 0.59455         -443.6117925  3.4814         -447.0931755  17.795  15.183   5.669  38.455
        Known (#31)                                             Known (#30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     9290.3    
 decide> The unconnected minima in the chain and their distances are:
     2       21.02    29 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 29_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.5626 Dev= 1.92% S= 28.39 time= 9.27
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         80
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 162.83

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1428 steps. Energy=    -447.8099117       time=      15.41
 Minus side of path:                    1431 steps. Energy=    -445.9265794       time=      15.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8099117  6.5004         -441.3094748  4.6171         -445.9265794  47.560  38.326   5.038  43.274
        *NEW* (Placed in 32)                                    Known (#26)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 32 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     10123.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.63    27 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 27_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2046 Dev= 0.50% S= 24.29 time= 9.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  44.60

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1329 steps. Energy=    -445.3325983       time=      13.91
 Minus side of path:                    1318 steps. Energy=    -447.8086305       time=      13.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3325983  1.3781         -443.9545241  3.8541         -447.8086305  12.843  10.880  21.271  10.249
        Known (#28)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 33 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     10377.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.31    30 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 30_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.1889 Dev= 5.11% S= 31.56 time= 136.82
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  76.59
 isnewts> transition state is the same as number        3 energy=     -444.8924379687
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       31 energy=     -445.6914396130
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1466 steps. Energy=    -449.7117186       time=      16.05
 Minus side of path:                    1412 steps. Energy=    -451.4292515       time=      15.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  4.8193         -444.8924380  6.5368         -451.4292515  50.783  38.965   5.344  40.794
        Known (#7)                                              Known (#8)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1285 steps. Energy=    -449.7117186       time=      13.29
 Minus side of path:                    1307 steps. Energy=    -447.0931755       time=      13.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  4.0203         -445.6914396  1.4017         -447.0931755  12.775  10.444  22.117   9.856
        Known (#7)                                              Known (#30)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 33 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     10994.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.24     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 7_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 210 RMS= 0.2989 Dev= 0.87% S= 29.20 time= 9.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  50.96
 isnewts> transition state is the same as number        3 energy=     -444.8924379688
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 33 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     11865.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.10    25 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 25_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.2095 Dev= 4.67% S= 31.12 time= 137.19
 Following    3 images are candidates for TS:    5   11   22  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time= 108.26
 isnewts> transition state is the same as number        3 energy=     -444.8924379687
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       31 energy=     -445.6914396151
 tryconnect> Will not repeat search for TS      2 same as TS     31

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1281 steps. Energy=    -446.1747890       time=      16.05
 Minus side of path:                    1291 steps. Energy=    -447.0931755       time=      15.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1747890  2.4225         -443.7522556  3.3409         -447.0931755   6.727   5.873  44.015   4.953
        Known (#25)                                             Known (#30)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 33 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     13838.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.01    31 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 31_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.4570 Dev= 2.30% S= 29.10 time= 12.81
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time= 114.69

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1428 steps. Energy=    -448.8996444       time=      16.27
 Minus side of path:                    1423 steps. Energy=    -450.8009482       time=      15.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8996444  4.6012         -444.2984002  6.5025         -450.8009482  52.753  43.665   6.368  34.235
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1291 steps. Energy=    -445.3325983       time=      13.94
 Minus side of path:                    1291 steps. Energy=    -447.2675224       time=      14.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3325983  4.0272         -441.3054113  5.9621         -447.2675224  13.220  11.263  22.660   9.620
        Known (#28)                                             *NEW* (Placed in 36)
 Unconnected minimum 36 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 36 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     8978.1    
 decide> The unconnected minima in the chain and their distances are:
     2       20.78    36 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 36_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2279 Dev= 1.32% S= 23.36 time= 9.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  47.36
 isnewts> transition state is the same as number        3 energy=     -444.8924379688
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 36 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     9025.8    
 decide> The unconnected minima in the chain and their distances are:
     2       20.66    34    34        5.94    29 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 34_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.3354 Dev= 1.16% S= 26.15 time= 9.26
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  64.68
 tryconnect> Transition state with energy     -325.5445440     ignored

 tryconnect> 70-iteration DNEB run for minima 29_S and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1846 Dev= 0.58% S= 6.72 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  21.88

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1300 steps. Energy=    -448.8996444       time=      13.71
 Minus side of path:                    1288 steps. Energy=    -447.8216575       time=      13.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8996444  3.3366         -445.5630772  2.2586         -447.8216575   6.786   5.943  43.121   5.056
        Known (#34)                                             Known (#29)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 36 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     14076.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.16    26 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 26_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.1056 Dev= 4.72% S= 30.60 time= 136.60
 Following    2 images are candidates for TS:    5   19  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         46
 DNEB run yielded 2 true transition state(s) time=  67.27
 isnewts> transition state is the same as number        3 energy=     -444.8924379688
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       28 energy=     -443.7567158167
 tryconnect> Will not repeat search for TS      2 same as TS     28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 36 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     14907.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.61    33 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 33_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0885 Dev= 1.37% S= 27.02 time= 12.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  75.62

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1369 steps. Energy=    -450.2259930       time=      15.07
 Minus side of path:                    1286 steps. Energy=    -446.8857592       time=      14.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2259930  3.3416         -446.8843594 0.13998E-02     -446.8857592  17.585  15.042   3.676  59.307
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 36 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     15198.    
 decide> The unconnected minima in the chain and their distances are:
    10        7.70     6     5       24.52     4 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3967 Dev= 0.16% S= 8.48 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  31.51

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1302 steps. Energy=    -448.6447008       time=      14.49
 Minus side of path:                    1306 steps. Energy=    -449.6756768       time=      14.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6447008  2.2780         -446.3667161  3.3090         -449.6756768   6.759   5.919  42.899   5.082
        Known (#6)                                              *NEW* (Placed in 37)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 4_S and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2723 Dev= 1.19% S= 27.44 time= 12.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  53.55
 isnewts> transition state is the same as number        2 energy=     -446.8785320565
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 44 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1329 steps. Energy=    -447.2253794       time=      14.97
 Minus side of path:                    1395 steps. Energy=    -448.6447008       time=      16.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2253794 0.34685         -446.8785321  1.7662         -448.6447008  38.554  36.429   6.630  32.881
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 37 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     16198.    
 decide> The unconnected minima in the chain and their distances are:
    10        6.38    23    23       25.17    30 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2737 Dev= 0.86% S= 6.91 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.80

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1311 steps. Energy=    -449.2471627       time=      13.71
 Minus side of path:                    1315 steps. Energy=    -446.5902996       time=      14.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2471627  3.8671         -445.3800183  1.2103         -446.5902996   8.706   7.978  20.879  10.441
        *NEW* (Placed in 38)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 23_U and 30_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.4296 Dev= 1.96% S= 31.17 time= 12.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  61.29

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1510 steps. Energy=    -446.2720617       time=      18.85
 Minus side of path:                    1362 steps. Energy=    -447.6865780       time=      15.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2720617  2.0053         -444.2667677  3.4198         -447.6865780  35.830  23.940   8.704  25.047
        *NEW* (Placed in 39)                                    Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 39 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     16389.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.16    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 805 RMS= 1.7846 Dev= 5.29% S= 31.71 time= 136.55
 Following    3 images are candidates for TS:    6   11   13  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):        107
 DNEB run yielded 3 true transition state(s) time= 160.65
 isnewts> transition state is the same as number        3 energy=     -444.8924379688
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       47 energy=     -446.5820011001
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1544 steps. Energy=    -449.7117186       time=      18.09
 Minus side of path:                    1357 steps. Energy=    -447.8086305       time=      14.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  3.1297         -446.5820011  1.2266         -447.8086305  40.361  27.519  10.416  20.929
        Known (#7)                                              Known (#33)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 48 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1504 steps. Energy=    -449.7117186       time=      17.77
 Minus side of path:                    1340 steps. Energy=    -447.8086305       time=      14.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7117186  3.1297         -446.5820011  1.2266         -447.8086305  40.281  27.336  10.493  20.777
        Known (#7)                                              Known (#33)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 39 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      3 missing connections, weight=     16514.    
 decide> The unconnected minima in the chain and their distances are:
    10        5.93    38    38        7.71    37     5       25.12    33 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 38_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3310 Dev= 0.72% S= 6.72 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  22.37

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1296 steps. Energy=    -449.2471626       time=      14.57
 Minus side of path:                    1299 steps. Energy=    -450.2259930       time=      14.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2471626  2.3536         -446.8935558  3.3324         -450.2259930   6.802   5.938  42.867   5.085
        Known (#38)                                             Known (#10)
 Unconnected minimum 38 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 37_U and 38_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2926 Dev= 0.55% S= 8.53 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  29.36
 isnewts> transition state is the same as number       49 energy=     -446.8935558251
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1308 steps. Energy=    -449.2471627       time=      14.13
 Minus side of path:                    1316 steps. Energy=    -450.2259930       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2471627  2.3536         -446.8935558  3.3324         -450.2259930   6.802   5.938  42.857   5.087
        Known (#38)                                             Known (#10)
 Alternative path found between members of the F set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 33_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.6372 Dev= 3.21% S= 29.62 time= 12.84
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):        206
 DNEB run yielded 2 true transition state(s) time= 180.27

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1352 steps. Energy=    -447.9325681       time=      15.03
 Minus side of path:                    1303 steps. Energy=    -447.2253794       time=      14.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.9325681 0.79949         -447.1330791 0.92300E-01     -447.2253794  31.904  31.326   3.053  71.397
        *NEW* (Placed in 40)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1288 steps. Energy=    -447.5349755       time=      14.21
 Minus side of path:                    1303 steps. Energy=    -447.8086305       time=      14.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5349755 0.30164E-01     -447.5048112 0.30382         -447.8086305  10.521  10.381   2.848  76.551
        *NEW* (Placed in 41)                                    Known (#33)
 Unconnected minimum 41 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 41 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     9391.4    
 decide> The unconnected minima in the chain and their distances are:
    38        8.19     6     5       20.68    41 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 38_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2930 Dev= 0.23% S= 9.42 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  28.01
 isnewts> transition state is the same as number       43 energy=     -446.3667160528
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 53 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1320 steps. Energy=    -448.6447008       time=      15.84
 Minus side of path:                    1279 steps. Energy=    -449.6756768       time=      14.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6447008  2.2780         -446.3667161  3.3090         -449.6756768   6.759   5.918  42.884   5.083
        Known (#6)                                              Known (#37)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 5_U and 41_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.2632 Dev= 3.22% S= 24.53 time= 9.46
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):        113
 DNEB run yielded 2 true transition state(s) time= 106.48
 isnewts> transition state is the same as number        3 energy=     -444.8924379688
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1323 steps. Energy=    -447.8354627       time=      15.28
 Minus side of path:                    1305 steps. Energy=    -447.2253794       time=      13.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8354627  3.9338         -443.9016370  3.3237         -447.2253794  11.016   9.337  23.154   9.415
        *NEW* (Placed in 42)                                    Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 42 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     10428.    
 decide> The unconnected minima in the chain and their distances are:
    23        8.24     6    42       21.45    41 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7068 Dev= 0.15% S= 9.65 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  26.98

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1342 steps. Energy=    -446.8124538       time=      14.17
 Minus side of path:                    1326 steps. Energy=    -448.6447008       time=      13.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8124538  4.3813         -442.4311163  6.2136         -448.6447008  13.296  10.437  20.963  10.399
        *NEW* (Placed in 43)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 41_S and 42_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 2.0529 Dev= 1.40% S= 25.01 time= 9.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  29.60

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1310 steps. Energy=    -447.8354627       time=      13.78
 Minus side of path:                    1289 steps. Energy=    -448.7911516       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8354627  2.3571         -445.4783971  3.3128         -448.7911516   6.820   6.004  43.574   5.003
        Known (#42)                                             *NEW* (Placed in 44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 44 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     8760.6    
 decide> The unconnected minima in the chain and their distances are:
    24        5.47    43    44       20.49    41 
 

 tryconnect> 70-iteration DNEB run for minima 24_F and 43_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2900 Dev= 0.67% S= 6.08 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  23.96

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1305 steps. Energy=    -447.6865780       time=      13.58
 Minus side of path:                    1330 steps. Energy=    -446.8124538       time=      13.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6865780  3.2544         -444.4322084  2.3802         -446.8124538   6.326   5.475  40.827   5.340
        Known (#24)                                             Known (#43)
 Unconnected minimum 43 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 41_S and 44_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1617 Dev= 0.65% S= 23.28 time= 9.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  34.29

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1301 steps. Energy=    -448.7911516       time=      13.54
 Minus side of path:                    1299 steps. Energy=    -448.7742907       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7911516 0.20855         -448.5826001 0.19169         -448.7742907   9.024   8.322   6.373  34.209
        Known (#44)                                             *NEW* (Placed in 45)
 Unconnected minimum 45 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 45 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     9991.0    
 decide> The unconnected minima in the chain and their distances are:
    45       21.54    41 
 

 tryconnect> 210-iteration DNEB run for minima 41_S and 45_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.1856 Dev= 0.55% S= 24.34 time= 9.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  77.86

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    2602 steps. Energy=    -454.9610144       time=      38.23
 Minus side of path:                    1551 steps. Energy=    -448.7742907       time=      17.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9610144  6.4081         -448.5529306 0.22136         -448.7742907  93.818  88.913   2.052 106.244
        *NEW* (Placed in 46)                                    Known (#45)
 Unconnected minimum 46 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 46 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     13720.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.94    41 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 41_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0997 Dev= 1.37% S= 26.38 time= 12.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  61.29

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1322 steps. Energy=    -448.7742907       time=      14.80
 Minus side of path:                    1404 steps. Energy=    -450.2751120       time=      16.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7742907 0.33921         -448.4350840  1.8400         -450.2751120  42.047  39.717   7.613  28.636
        Known (#45)                                             *NEW* (Placed in 47)
 Unconnected minimum 47 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 47 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     15115.    
 decide> The unconnected minima in the chain and their distances are:
    42       24.73    14 
 

 tryconnect> 245-iteration DNEB run for minima 14_S and 42_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1247 Dev= 1.39% S= 27.72 time= 12.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  62.31

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1389 steps. Energy=    -449.2535917       time=      15.98
 Minus side of path:                    1327 steps. Energy=    -447.8354627       time=      15.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2535917  1.7654         -447.4882116 0.34725         -447.8354627  39.803  37.722   7.123  30.604
        Known (#11)                                             Known (#42)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 47 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     15360.    
 decide> The unconnected minima in the chain and their distances are:
    44       24.86    33 
 

 tryconnect> 245-iteration DNEB run for minima 33_S and 44_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1186 Dev= 2.20% S= 27.93 time= 12.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  81.56

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                    1344 steps. Energy=    -448.7911516       time=      14.25
 Minus side of path:                    1362 steps. Energy=    -449.5106934       time=      14.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7911516 0.84753E-01     -448.7063989 0.80429         -449.5106934  32.003  31.446   3.199  68.140
        Known (#44)                                             *NEW* (Placed in 48)
 Unconnected minimum 48 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 48 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     16356.    
 decide> The unconnected minima in the chain and their distances are:
    43       25.38    26 
 

 tryconnect> 245-iteration DNEB run for minima 26_S and 43_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.3011 Dev= 2.07% S= 31.74 time= 12.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  67.74

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                    1504 steps. Energy=    -445.1111341       time=      16.71
 Minus side of path:                    1371 steps. Energy=    -446.5902996       time=      14.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.1111341  1.9870         -443.1240950  3.4662         -446.5902996  36.052  23.872   8.975  24.289
        *NEW* (Placed in 49)                                    Known (#23)
 Unconnected minimum 49 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 49 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     16357.    
 decide> The unconnected minima in the chain and their distances are:
    24       25.38    30 
 

 tryconnect> 245-iteration DNEB run for minima 24_F and 30_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.8485 Dev= 2.56% S= 31.87 time= 12.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  61.70

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                    1745 steps. Energy=    -448.9330363       time=      22.89
 Minus side of path:                    1298 steps. Energy=    -444.3573782       time=      14.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9330363  4.5870         -444.3460010 0.11377E-01     -444.3573782  43.905  40.321   5.765  37.813
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 51 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     1088.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.56    51    50        6.00    32 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 51_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2626 Dev= 0.29% S= 10.32 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  27.47

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                    1387 steps. Energy=    -450.2259930       time=      15.93
 Minus side of path:                    1309 steps. Energy=    -444.3573782       time=      14.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2259930  7.1930         -443.0329504  1.3244         -444.3573782  22.528  19.217   7.739  28.168
        Known (#10)                                             Known (#51)
 Unconnected minimum 51 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 32_S and 50_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3323 Dev= 0.21% S= 6.85 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  25.20

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                    1308 steps. Energy=    -448.9330363       time=      13.68
 Minus side of path:                    1297 steps. Energy=    -447.8099117       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9330363  3.3248         -445.6082629  2.2016         -447.8099117   6.947   6.000  42.695   5.106
        Known (#50)                                             Known (#32)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -457.6855456  4.6659        -453.0196044  2.1971        -455.2166622  15.142  14.672   3.920  55.612
  25     -455.2166622  1.6620        -453.5546124  2.1631        -455.7177176  13.892  13.418   3.676  59.304
  18     -455.7177176 0.63264        -455.0850768 0.93872E-01    -455.1789493  10.920   9.988   2.861  76.185
   4     -455.1789493  1.2230        -453.9559062  2.8226        -456.7785371  16.806  10.526   2.302  94.706
   1     -456.7785371  13.599        -443.1791346  3.0308        -446.2099012  59.336  51.633   8.310  26.235
  13     -446.2099012  6.0490        -440.1608605  4.2848        -444.4456917  12.020   9.569  20.377  10.698
  30     -444.4456917  2.4111        -442.0346041  3.2980        -445.3325983   6.871   5.695  42.529   5.126
  35     -445.3325983  1.3781        -443.9545241  3.8541        -447.8086305  12.843  10.880  21.271  10.249
  47     -447.8086305  1.2266        -446.5820011  3.1297        -449.7117186  40.361  27.519  10.416  20.929
  31     -449.7117186  4.0203        -445.6914396  1.4017        -447.0931755  12.774  10.439  22.129   9.851
  38     -447.0931755  3.3409        -443.7522556  2.4225        -446.1747890   6.727   5.873  44.015   4.953
  24     -446.1747890  5.1660        -441.0088003  4.9178        -445.9265794   7.839   6.549  42.418   5.139
  34     -445.9265794  4.6171        -441.3094748  6.5004        -447.8099117  47.560  38.326   5.038  43.274
  66     -447.8099117  2.2016        -445.6082629  3.3248        -448.9330363   6.947   6.000  42.695   5.106
  64     -448.9330363  4.5870        -444.3460010 0.11377E-01    -444.3573782  43.905  40.321   5.765  37.813
  65     -444.3573782  1.3244        -443.0329504  7.1930        -450.2259930  22.528  19.217   7.739  28.168
  42     -450.2259930  3.3416        -446.8843594 0.13998E-02    -446.8857592  17.585  15.042   3.676  59.307

 Number of TS in the path       =     17
 Number of cycles               =     35

 Elapsed time=                              6839.39
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            485762 time=        3624.03 %= 53.0
 OPTIM> # of energy+gradient+Hessian calls=      5340 time=        1486.41 %= 21.7
