
 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> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 12:47: 8 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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=    -384.7510814     RMS force=    0.9752249555E-06
 OPTIM> Final energy  =    -384.2669700     RMS force=    0.9922251644E-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=     23009.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 280 RMS= 0.4336 Dev= 1.77% S= 30.88 time= 2.90
 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=  20.09
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46019.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0771 Dev= 5.47% S= 47.31 time= 23.53
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  13.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     957 steps. Energy=    -379.8648387       time=       3.00
 Minus side of path:                    1183 steps. Energy=    -387.3417727       time=       4.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.22016E-01     -379.8428231  7.4989         -387.3417727  20.013  18.895   3.764  38.521
        *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:                     990 steps. Energy=    -379.2425411       time=       3.38
 Minus side of path:                    1015 steps. Energy=    -379.2032097       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.745
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     16897.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     6     5       21.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 175 RMS= 0.5061 Dev= 0.71% S= 19.86 time= 1.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.29

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1001 steps. Energy=    -379.2032097       time=       3.88
 Minus side of path:                    1365 steps. Energy=    -391.8529909       time=       6.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.497  40.090   1.866  77.711
        Known (#6)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.4062 Dev= 0.88% S= 21.93 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  10.83

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1156 steps. Energy=    -380.4338757       time=       3.62
 Minus side of path:                    1026 steps. Energy=    -379.2425411       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  1.5714         -378.8624403 0.38010         -379.2425411  26.549  24.306   2.199  65.946
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     20969.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     5     6       23.21     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.0968 Dev= 0.72% S= 21.07 time= 1.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.44
 isnewts> transition state is the same as number        3 energy=     -379.1295537786
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -379.2032097       time=       3.93
 Minus side of path:                    1260 steps. Energy=    -391.8529909       time=       6.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.468  40.064   1.866  77.700
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 0.2670 Dev= 1.52% S= 24.09 time= 1.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.21
 isnewts> transition state is the same as number        2 energy=     -378.5587362110
 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:                     998 steps. Energy=    -379.2425411       time=       2.41
 Minus side of path:                    1024 steps. Energy=    -379.2032097       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.172  34.757
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     33793.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     6     5       21.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0423 Dev= 3.17% S= 25.24 time= 24.61
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   8.93
 isnewts> transition state is the same as number        3 energy=     -379.1295537786
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0453 Dev= 4.07% S= 33.22 time= 24.17
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  11.93

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     945 steps. Energy=    -380.4338757       time=       2.58
 Minus side of path:                     920 steps. Energy=    -380.3832251       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     37029.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     5     9       11.03     3     4       26.57     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0257 Dev= 3.49% S= 29.51 time= 24.39
 Following    2 images are candidates for TS:    5   21  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         86
 DNEB run yielded 2 true transition state(s) time=  11.70
 isnewts> transition state is the same as number        3 energy=     -379.1295537783
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1504 steps. Energy=    -392.1938277       time=       7.32
 Minus side of path:                     962 steps. Energy=    -384.2669700       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.205  26.887   1.979  73.261
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.1245 Dev= 0.15% S= 11.07 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.46

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1009 steps. Energy=    -380.3832251       time=       3.35
 Minus side of path:                     951 steps. Energy=    -379.8648387       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3832251 0.53176         -379.8514699 0.13369E-01     -379.8648387  11.254  11.035   4.951  29.289
        Known (#9)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 245 RMS= 0.6232 Dev= 0.40% S= 26.97 time= 2.40
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.41

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1020 steps. Energy=    -387.3417727       time=       2.90
 Minus side of path:                    1238 steps. Energy=    -388.3866121       time=       4.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.249  21.605   2.668  54.339
        Known (#4)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     43212.    
 decide> The unconnected minima in the chain and their distances are:
    10       28.30     5    11       27.39     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 10_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 280 RMS= 0.7180 Dev= 0.78% S= 28.91 time= 3.11
 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=  19.66

 tryconnect> 280-iteration DNEB run for minima 1_S and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 280 RMS= 1.0491 Dev= 0.58% S= 27.74 time= 3.10
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=   9.87

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     979 steps. Energy=    -384.7295992       time=       4.36
 Minus side of path:                     931 steps. Energy=    -384.3644504       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7295992 0.37356         -384.3560418 0.84086E-02     -384.3644504   6.536   6.412   2.910  49.828
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     25925.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.55    13    13        5.10     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 13_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 280 RMS= 0.5945 Dev= 0.43% S= 32.35 time= 2.86
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        205
 DNEB run yielded 1 true transition state(s) time=  20.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     962 steps. Energy=    -387.6950174       time=       2.76
 Minus side of path:                     918 steps. Energy=    -388.3866121       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6950174 0.27174         -387.4232799 0.96333         -388.3866121   5.548   5.487   5.442  26.646
        *NEW* (Placed in 14)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0743 Dev= 0.13% S= 5.11 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.85

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     888 steps. Energy=    -384.3644504       time=       2.10
 Minus side of path:                     994 steps. Energy=    -384.7510814       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3644504 0.42509E-02     -384.3601995 0.39088         -384.7510814   5.283   5.102   3.864  37.528
        Known (#13)                                             Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     30662.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.30    12 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 315 RMS= 0.3543 Dev= 0.51% S= 35.69 time= 3.66
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  15.28

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1144 steps. Energy=    -380.4338757       time=       5.06
 Minus side of path:                    1010 steps. Energy=    -379.2032097       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  2.7494         -377.6844431  1.5188         -379.2032097  25.700  23.279   2.431  59.651
        Known (#8)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     38895.    
 decide> The unconnected minima in the chain and their distances are:
    10       31.35     6     4       20.08    12 
 

 tryconnect> 315-iteration DNEB run for minima 6_U and 10_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 315 RMS= 0.6370 Dev= 0.44% S= 31.93 time= 3.81
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.42

 tryconnect> 210-iteration DNEB run for minima 4_U and 12_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 210 RMS= 0.8080 Dev= 1.14% S= 20.29 time= 1.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.33
 isnewts> transition state is the same as number       10 energy=     -381.8368601217
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1004 steps. Energy=    -387.3417727       time=       3.50
 Minus side of path:                    1221 steps. Energy=    -388.3866121       time=       5.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.248  21.603   2.664  54.421
        Known (#4)                                              Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     46439.    
 decide> The unconnected minima in the chain and their distances are:
    10       33.02     7     5       21.85    13 
 

 tryconnect> 315-iteration DNEB run for minima 7_U and 10_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 315 RMS= 0.6348 Dev= 0.91% S= 33.58 time= 4.07
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  15.57

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     978 steps. Energy=    -394.2873233       time=       2.48
 Minus side of path:                     942 steps. Energy=    -393.2148533       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2873233  1.7395         -392.5478275 0.66703         -393.2148533   5.615   5.297   4.946  29.314
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 5_U and 13_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 0.6217 Dev= 1.21% S= 22.72 time= 1.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  14.18
 isnewts> transition state is the same as number        7 energy=     -380.3715527171
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     967 steps. Energy=    -380.4338757       time=       3.05
 Minus side of path:                     914 steps. Energy=    -380.3832251       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     41659.    
 decide> The unconnected minima in the chain and their distances are:
    10       16.53    15    16       29.83     5    11       21.96    12 
 

 tryconnect> 140-iteration DNEB run for minima 10_F and 15_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 10.6847 Dev= 33.97% S= 23.41 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.94

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     924 steps. Energy=    -392.0402469       time=       3.12
 Minus side of path:                     957 steps. Energy=    -394.0453776       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0402469 0.47430         -391.5659479  2.4794         -394.0453776   3.896   3.385  16.198   8.952
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 5_U and 16_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 280 RMS= 0.3138 Dev= 0.76% S= 32.54 time= 3.09
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  10.90

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     954 steps. Energy=    -385.1783507       time=       2.94
 Minus side of path:                     967 steps. Energy=    -385.6818447       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1783507 0.23668E-01     -385.1546825 0.52716         -385.6818447   9.645   8.292   3.164  45.834
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 11_U and 12_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.1705 Dev= 0.54% S= 22.15 time= 1.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  12.07

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     995 steps. Energy=    -388.8877249       time=       2.88
 Minus side of path:                     992 steps. Energy=    -389.1978423       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  3.2389         -385.6488050  3.5490         -389.1978423  19.869  15.774   3.381  42.887
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     34242.    
 decide> The unconnected minima in the chain and their distances are:
    10        1.34    17    17       28.21     5    14       22.76    12 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0429 Dev= 1.41% S= 1.35 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     908 steps. Energy=    -392.1938277       time=       3.51
 Minus side of path:                     910 steps. Energy=    -392.0402469       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277 0.16315         -392.0306821 0.95648E-02     -392.0402469   1.365   1.340  22.138   6.550
        Known (#10)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 5_U and 17_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 0.5316 Dev= 0.91% S= 28.92 time= 3.05
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  10.90

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     940 steps. Energy=    -393.0920079       time=       2.35
 Minus side of path:                     950 steps. Energy=    -391.5265017       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0920079  1.8620         -391.2300097 0.29649         -391.5265017   9.378   9.044   4.907  29.548
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 12_S and 14_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 0.1308 Dev= 0.89% S= 22.96 time= 1.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  13.04

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1009 steps. Energy=    -388.5206656       time=       3.95
 Minus side of path:                     918 steps. Energy=    -389.1799760       time=       3.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5206656 0.15855         -388.3621201 0.81786         -389.1799760  10.245   9.491   3.932  36.875
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     34856.    
 decide> The unconnected minima in the chain and their distances are:
    17       19.59    19    19       24.76     7     6       23.00    13 
 

 tryconnect> 175-iteration DNEB run for minima 17_F and 19_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 3.4370 Dev= 28.45% S= 20.11 time= 1.36
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        184
 DNEB run yielded 1 true transition state(s) time=  15.64

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     892 steps. Energy=    -391.0677805       time=       3.58
 Minus side of path:                     907 steps. Energy=    -391.7721335       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0677805  1.0068         -390.0609415  1.7112         -391.7721335  10.720   9.460   7.420  19.542
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 7_U and 19_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 245 RMS= 0.2955 Dev= 0.48% S= 25.03 time= 2.53
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.62

 tryconnect> 210-iteration DNEB run for minima 6_U and 13_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.4236 Dev= 0.72% S= 23.88 time= 1.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.54
 isnewts> transition state is the same as number        2 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 28 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     33072.    
 decide> The unconnected minima in the chain and their distances are:
    10       19.80    19    19       21.94    27    27       12.00     7     4       23.53    13 
 

 tryconnect> 175-iteration DNEB run for minima 10_F and 19_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 175 RMS= 1.0343 Dev= 3.52% S= 19.94 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     894 steps. Energy=    -392.2090778       time=       2.62
 Minus side of path:                     926 steps. Energy=    -394.1246143       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2090778 0.46652         -391.7425557  2.3821         -394.1246143   4.135   3.678  13.235  10.956
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 19_U and 27_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 11.5924 Dev= 37.73% S= 31.96 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.67
 isnewts> transition state is the same as number       19 energy=     -385.1546824855
 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:                     972 steps. Energy=    -385.1783507       time=       2.78
 Minus side of path:                     968 steps. Energy=    -385.6818447       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1783507 0.23668E-01     -385.1546825 0.52716         -385.6818447   9.645   8.292   3.163  45.838
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 27_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.2909 Dev= 0.48% S= 12.11 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     940 steps. Energy=    -392.0551175       time=       3.05
 Minus side of path:                     897 steps. Energy=    -391.8529909       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0551175 0.43491         -391.6202033 0.23279         -391.8529909   6.357   5.772   2.732  53.080
        *NEW* (Placed in 31)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 245 RMS= 0.5236 Dev= 0.25% S= 23.87 time= 2.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.66
 isnewts> transition state is the same as number       10 energy=     -381.8368601222
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 31 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      5 missing connections, weight=     33593.    
 decide> The unconnected minima in the chain and their distances are:
    18        3.34    30    29       18.90    19    19       23.19    28    27        9.06    31     5       23.86    12 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0552 Dev= 0.05% S= 3.35 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     915 steps. Energy=    -394.1908544       time=       3.09
 Minus side of path:                     897 steps. Energy=    -394.0453776       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1908544 0.15665         -394.0342035 0.11174E-01     -394.0453776   1.428   1.403  17.266   8.398
        *NEW* (Placed in 32)                                    Known (#18)
 Unconnected minimum 32 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 19_U and 29_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 175 RMS= 0.3215 Dev= 1.19% S= 19.11 time= 1.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.46
 isnewts> transition state is the same as number       25 energy=     -391.7425556946
 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:                     928 steps. Energy=    -392.2090778       time=       3.17
 Minus side of path:                     941 steps. Energy=    -394.1246143       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2090778 0.46652         -391.7425557  2.3821         -394.1246143   4.135   3.678  13.233  10.958
        Known (#29)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 19_U and 28_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 210 RMS= 1.8926 Dev= 1.83% S= 23.37 time= 1.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  15.20

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     913 steps. Energy=    -391.7703218       time=       3.45
 Minus side of path:                     838 steps. Energy=    -387.8881260       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7703218  3.9097         -387.8606472 0.27479E-01     -387.8881260  11.051  10.613   3.164  45.822
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 27_U and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1547 Dev= 0.42% S= 9.15 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.09

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     894 steps. Energy=    -391.0677805       time=       2.84
 Minus side of path:                     926 steps. Energy=    -392.0551175       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0677805 0.20505         -390.8627339  1.1924         -392.0551175  10.051   9.061   7.513  19.301
        Known (#27)                                             Known (#31)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 12_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.7078 Dev= 1.04% S= 25.11 time= 2.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        183
 DNEB run yielded 1 true transition state(s) time=  13.65

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1043 steps. Energy=    -387.0568509       time=       3.50
 Minus side of path:                     935 steps. Energy=    -383.6690519       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0568509  3.4288         -383.6280686 0.40983E-01     -383.6690519  13.737  13.224   2.410  60.155
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 36 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      6 missing connections, weight=     24920.    
 decide> The unconnected minima in the chain and their distances are:
    17        3.47    29    30       20.28    19    19       19.33    34    33        1.02    28     4        7.97    35    36       20.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0669 Dev= 0.25% S= 3.48 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.03
 isnewts> transition state is the same as number       21 energy=     -392.0306820712
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     917 steps. Energy=    -392.1938277       time=       2.96
 Minus side of path:                     895 steps. Energy=    -392.0402469       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277 0.16315         -392.0306821 0.95648E-02     -392.0402469   1.365   1.340  22.138   6.550
        Known (#10)                                             Known (#17)
 Alternative path found between members of the F set.

 tryconnect> 210-iteration DNEB run for minima 19_U and 30_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 210 RMS= 1.8963 Dev= 1.77% S= 20.48 time= 1.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        161
 DNEB run yielded 1 true transition state(s) time=  13.74

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     942 steps. Energy=    -391.0677805       time=       3.10
 Minus side of path:                    1043 steps. Energy=    -392.0962740       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0677805  3.1240         -387.9438014  4.1525         -392.0962740  31.929  29.504   2.118  68.457
        Known (#27)                                             *NEW* (Placed in 37)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 19_U and 34_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 175 RMS= 0.4485 Dev= 2.28% S= 19.42 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  14.41

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     888 steps. Energy=    -391.7721335       time=       2.66
 Minus side of path:                     859 steps. Energy=    -391.7703218       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7721335 0.18754E-01     -391.7533799 0.16942E-01     -391.7703218   1.022   1.018   8.362  17.341
        Known (#28)                                             Known (#33)
 Connection established between members of the U set.
 newconnect> skipping DIJKSTRA pair number        4 minima       33      28 distance is now      0.000000000    

 tryconnect> 70-iteration DNEB run for minima 4_U and 35_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1822 Dev= 0.43% S= 7.99 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.37

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     938 steps. Energy=    -387.3417727       time=       3.52
 Minus side of path:                    1007 steps. Energy=    -387.3880853       time=       4.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727 0.51211E-01     -387.2905618 0.97524E-01     -387.3880853   4.951   4.655   7.605  19.066
        Known (#4)                                              *NEW* (Placed in 38)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 36_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 19.7757 Dev= 29.17% S= 41.27 time= 1.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1118 steps. Energy=    -386.9569658       time=       6.14
 Minus side of path:                    1058 steps. Energy=    -384.7510814       time=       5.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9569658  5.7228         -381.2341272  3.5170         -384.7510814  28.299  24.855   4.676  31.008
        *NEW* (Placed in 39)                                    Known (#1)
 Unconnected minimum 39 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 39 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     7683.7    
 decide> The unconnected minima in the chain and their distances are:
    17       19.37    37    38        7.40    35    35        2.20    39 
 

 tryconnect> 175-iteration DNEB run for minima 17_F and 37_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 5.5791 Dev= 18.27% S= 22.87 time= 1.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  11.48

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     893 steps. Energy=    -392.0157603       time=       2.13
 Minus side of path:                     992 steps. Energy=    -394.2873233       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0157603 0.13263E-01     -392.0024977  2.2848         -394.2873233  11.442  11.119   3.157  45.937
        *NEW* (Placed in 40)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 35_U and 38_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1734 Dev= 1.94% S= 7.41 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     954 steps. Energy=    -387.0568509       time=       3.52
 Minus side of path:                     966 steps. Energy=    -387.3880853       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0568509 0.92861E-01     -386.9639894 0.42410         -387.3880853   7.599   7.405   2.223  65.237
        Known (#35)                                             Known (#38)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 35_U and 39_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0193 Dev= 0.79% S= 2.21 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     952 steps. Energy=    -386.9569658       time=       3.62
 Minus side of path:                     945 steps. Energy=    -387.0568509       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9569658 0.60477E-02     -386.9509181 0.10593         -387.0568509   2.215   2.202   3.017  48.063
        Known (#39)                                             Known (#35)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 40 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     5077.2    
 decide> The unconnected minima in the chain and their distances are:
    18       15.83    15    40       10.36    37 
 

 tryconnect> 140-iteration DNEB run for minima 15_U and 18_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 9.3960 Dev= 26.62% S= 24.60 time= 0.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     956 steps. Energy=    -394.6635675       time=       2.73
 Minus side of path:                     949 steps. Energy=    -394.6635675       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6635675  6.5229         -388.1406725  6.5229         -394.6635675  10.988   3.057  72.165   2.009
        *NEW* (Placed in 41)                                    Known (#41)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 37_S and 40_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 4.0676 Dev= 1.62% S= 11.55 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.52

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     987 steps. Energy=    -392.0157603       time=       2.48
 Minus side of path:                    1012 steps. Energy=    -392.0157603       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0157603  2.8632         -389.1525762  2.8632         -392.0157603   8.456   3.039  72.202   2.008
        Known (#40)                                             Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 41 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     6309.1    
 decide> The unconnected minima in the chain and their distances are:
    32       15.99    15    40       10.36    37 
 

 tryconnect> 140-iteration DNEB run for minima 15_U and 32_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 15.4872 Dev= 16.87% S= 45.87 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     896 steps. Energy=    -389.8195375       time=       3.49
 Minus side of path:                    1163 steps. Energy=    -394.1908544       time=       4.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.8195375 0.16517E-01     -389.8030210  4.3878         -394.1908544  19.086  16.770   4.940  29.352
        *NEW* (Placed in 42)                                    Known (#32)
 Unconnected minimum 42 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 37_S and 40_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 5.8517 Dev= 3.43% S= 13.63 time= 26.11
 Following    7 images are candidates for TS:    1    7    9   11   13   15   19  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):        210
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         30
 DNEB run yielded 7 true transition state(s) time=  56.15
 isnewts> transition state is the same as number       44 energy=     -391.7650349178
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       38 energy=     -392.0024977200
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       42 energy=     -389.1525761544
 tryconnect> Try the path again for ts      4 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       42 energy=     -389.1525761554
 tryconnect> Will not repeat search for TS      5 same as TS     42
 isnewts> transition state is the same as number       42 energy=     -389.1525761554
 tryconnect> Will not repeat search for TS      6 same as TS     42
 isnewts> transition state is the same as number       44 energy=     -391.7650349172
 tryconnect> Will not repeat search for TS      7 same as TS     44

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     980 steps. Energy=    -392.0962740       time=       3.87
 Minus side of path:                    1000 steps. Energy=    -394.2873233       time=       3.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0962740 0.33124         -391.7650349  2.5223         -394.2873233  20.824  18.489   3.271  44.327
        Known (#37)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 45 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -394.2873233       time=       2.73
 Minus side of path:                     963 steps. Energy=    -392.0962740       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2873233  2.5223         -391.7650349 0.33124         -392.0962740  20.824  18.489   3.273  44.303
        Known (#15)                                             Known (#37)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     896 steps. Energy=    -392.0157603       time=       2.07
 Minus side of path:                     996 steps. Energy=    -394.2873233       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0157603 0.13263E-01     -392.0024977  2.2848         -394.2873233  11.442  11.119   3.157  45.930
        Known (#40)                                             Known (#15)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 47 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1005 steps. Energy=    -392.0157603       time=       2.66
 Minus side of path:                    1021 steps. Energy=    -392.0157603       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0157603  2.8632         -389.1525762  2.8632         -392.0157603   8.456   3.038  72.244   2.007
        Known (#40)                                             Known (#40)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 42 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     4339.1    
 decide> The unconnected minima in the chain and their distances are:
    17       16.31    15 
 

 tryconnect> 140-iteration DNEB run for minima 15_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 11.9245 Dev= 32.94% S= 38.94 time= 0.79
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        116
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  13.15
 isnewts> transition state is the same as number       18 energy=     -391.5659479441
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     902 steps. Energy=    -392.7613322       time=       2.62
 Minus side of path:                     964 steps. Energy=    -394.2873233       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7613322 0.31443         -392.4469039  1.8404         -394.2873233   8.545   7.632   6.423  22.576
        *NEW* (Placed in 43)                                    Known (#15)
 Unconnected minimum 43 found its way to S set.

 >>>>>  Path run for ts 49 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     963 steps. Energy=    -394.0453776       time=       3.64
 Minus side of path:                     930 steps. Energy=    -392.0402469       time=       3.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0453776  2.4794         -391.5659479 0.47430         -392.0402469   3.896   3.385  16.195   8.953
        Known (#18)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 43 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     4704.3    
 decide> The unconnected minima in the chain and their distances are:
    17       16.76    16 
 

 tryconnect> 175-iteration DNEB run for minima 16_S and 17_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 4.6933 Dev= 28.08% S= 24.93 time= 1.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        249
 DNEB run yielded 1 true transition state(s) time=  28.42

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     854 steps. Energy=    -391.8020497       time=       2.78
 Minus side of path:                    1119 steps. Energy=    -392.3512090       time=       4.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8020497 0.12961E-01     -391.7890885 0.56212         -392.3512090  12.189  12.144   3.903  37.148
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 45 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     3252.1    
 decide> The unconnected minima in the chain and their distances are:
    10        5.73    45    45       14.52    15 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 45_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3056 Dev= 1.31% S= 5.85 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   6.78

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1098 steps. Energy=    -392.1067760       time=       3.51
 Minus side of path:                     970 steps. Energy=    -392.1938277       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1067760 0.28469         -391.8220871 0.37174         -392.1938277  13.711   9.519   2.725  53.214
        *NEW* (Placed in 46)                                    Known (#10)
 Unconnected minimum 46 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 15_S and 45_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 140 RMS= 0.8957 Dev= 2.49% S= 14.78 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   5.33

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     967 steps. Energy=    -392.4881023       time=       2.48
 Minus side of path:                     959 steps. Energy=    -394.4531873       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4881023 0.55759         -391.9305095  2.5227         -394.4531873   3.996   3.730  10.567  13.722
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 48 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      3 missing connections, weight=     2494.2    
 decide> The unconnected minima in the chain and their distances are:
    17        5.86    45    45       11.85    47    47        8.56    15 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 45_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.2049 Dev= 0.80% S= 5.98 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   5.56
 isnewts> transition state is the same as number       21 energy=     -392.0306820702
 tryconnect> Will not repeat search for TS      1 same as TS     21

 tryconnect> 105-iteration DNEB run for minima 45_U and 47_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 4.7758 Dev= 34.86% S= 13.30 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.44

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     944 steps. Energy=    -392.3512090       time=       2.67
 Minus side of path:                     955 steps. Energy=    -392.4881023       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3512090 0.96930E-01     -392.2542787 0.23382         -392.4881023  12.362  11.857   4.542  31.923
        Known (#45)                                             Known (#47)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 47_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.6821 Dev= 1.23% S= 8.86 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.80
 isnewts> transition state is the same as number       52 energy=     -391.9305095354
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 54 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     965 steps. Energy=    -392.4881023       time=       3.58
 Minus side of path:                     974 steps. Energy=    -394.4531873       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4881023 0.55759         -391.9305095  2.5227         -394.4531873   3.996   3.730  10.566  13.723
        Known (#47)                                             Known (#48)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 48 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=     1057.6    
 decide> The unconnected minima in the chain and their distances are:
    32        6.46    45    48        9.23    15 
 

 tryconnect> 70-iteration DNEB run for minima 32_F and 45_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.5488 Dev= 0.39% S= 6.63 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     999 steps. Energy=    -394.1213559       time=       2.88
 Minus side of path:                     925 steps. Energy=    -392.3512090       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1213559  2.3525         -391.7688643 0.58234         -392.3512090   5.456   5.063   5.599  25.896
        *NEW* (Placed in 49)                                    Known (#45)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.4992 Dev= 1.04% S= 9.53 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.85

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1020 steps. Energy=    -394.4531873       time=       3.62
 Minus side of path:                     966 steps. Energy=    -394.2873233       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4531873 0.53885         -393.9143401 0.37298         -394.2873233   9.948   9.235   7.201  20.136
        Known (#48)                                             Known (#15)
 Unconnected minimum 48 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 49 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     216.34    
 decide> The unconnected minima in the chain and their distances are:
    32        6.00    49 
 

 tryconnect> 70-iteration DNEB run for minima 32_F and 49_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1576 Dev= 0.65% S= 6.13 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     979 steps. Energy=    -394.1213559       time=       3.94
 Minus side of path:                     974 steps. Energy=    -394.1908544       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1213559 0.67939         -393.4419664 0.74889         -394.1908544  13.214   6.004   7.619  19.031
        Known (#49)                                             Known (#32)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  37     -384.7510814  3.5170        -381.2341272  5.7228        -386.9569658  28.299  24.855   4.676  31.008
  40     -386.9569658 0.60477E-02    -386.9509181 0.10593        -387.0568509   2.215   2.202   3.017  48.063
  39     -387.0568509 0.92861E-01    -386.9639894 0.42410        -387.3880853   7.599   7.405   2.223  65.237
  36     -387.3880853 0.97524E-01    -387.2905618 0.51211E-01    -387.3417727   4.951   4.655   7.605  19.066
   1     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.764  38.521
   9     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.289
   7     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.420
   4     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.549  24.306   2.199  65.946
   2     -379.2425411 0.68380        -378.5587362 0.64447        -379.2032097   8.894   8.858   4.173  34.745
   3     -379.2032097 0.73656E-01    -379.1295538  12.723        -391.8529909  42.497  40.090   1.866  77.711
  27     -391.8529909 0.23279        -391.6202033 0.43491        -392.0551175   6.357   5.772   2.732  53.080
  31     -392.0551175  1.1924        -390.8627339 0.20505        -391.0677805  10.051   9.061   7.513  19.301
  34     -391.0677805  3.1240        -387.9438014  4.1525        -392.0962740  31.929  29.504   2.118  68.457
  44     -392.0962740 0.33124        -391.7650349  2.5223        -394.2873233  20.824  18.489   3.271  44.327
  56     -394.2873233 0.37298        -393.9143401 0.53885        -394.4531873   9.948   9.235   7.201  20.136
  52     -394.4531873  2.5227        -391.9305095 0.55759        -392.4881023   3.996   3.730  10.567  13.722
  53     -392.4881023 0.23382        -392.2542787 0.96930E-01    -392.3512090  12.362  11.857   4.542  31.923
  55     -392.3512090 0.58234        -391.7688643  2.3525        -394.1213559   5.456   5.063   5.599  25.896
  57     -394.1213559 0.67939        -393.4419664 0.74889        -394.1908544  13.214   6.004   7.619  19.031
  28     -394.1908544 0.15665        -394.0342035 0.11174E-01    -394.0453776   1.428   1.403  17.266   8.398
  18     -394.0453776  2.4794        -391.5659479 0.47430        -392.0402469   3.896   3.385  16.198   8.952
  21     -392.0402469 0.95648E-02    -392.0306821 0.16315        -392.1938277   1.365   1.340  22.138   6.550
   8     -392.1938277  8.3915        -383.8023118 0.46466        -384.2669700  30.205  26.887   1.979  73.261

 Number of TS in the path       =     23
 Number of cycles               =     26

 Elapsed time=                              1210.59
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            341494 time=         459.54 %= 38.0
 OPTIM> # of energy+gradient+Hessian calls=      6117 time=          31.27 %=  2.6
