
 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)@comp29.ch.
                 Created on  5/28/12 at 12:38:18 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      319.4774681    
 Double-ended search iterations= 5251 RMS= 0.1479 Dev= 5.29% S= 413.63 time= 118.55
 Following    4 images are candidates for TS:    2    6   11   15  
 Converged to TS (number of iterations):         89
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        109
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        111
 DNEB run yielded 4 true transition state(s) time=  32.75
 tryconnect> Transition state with energy      2225.071807     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy      4739.158599     ignored

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1103 steps. Energy=    -370.5235993       time=       3.09
 Minus side of path:                     923 steps. Energy=    -370.1106255       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.5235993  1.9056         -368.6180368  1.4926         -370.1106255  25.616  23.949   2.765  52.439
        *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:                     939 steps. Energy=    -386.9432860       time=       2.18
 Minus side of path:                     953 steps. Energy=    -391.6057956       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9432860 0.92224E-01     -386.8510621  4.7547         -391.6057956  13.510  13.016   4.721  30.715
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.13967E+06
 decide> The unconnected minima in the chain and their distances are:
     5       51.88     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 5_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 525 RMS= 3.6898 Dev= 4.70% S= 224.24 time= 11.67
 Following    3 images are candidates for TS:    3    6   11  
 Converged to TS (number of iterations):        192
 Converged to TS (number of iterations):         81
 Converged to TS (number of iterations):        217
 DNEB run yielded 3 true transition state(s) time=  51.94
 tryconnect> Transition state with energy      2577.708909     ignored

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1139 steps. Energy=    -385.0631051       time=       3.52
 Minus side of path:                    1110 steps. Energy=    -389.1999911       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0631051  6.9162         -378.1468866  11.053         -389.1999911  36.436  30.190   2.564  56.544
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     901 steps. Energy=    -396.7786998       time=       2.31
 Minus side of path:                     914 steps. Energy=    -393.6231888       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.7786998  8.4790         -388.2996670  5.3235         -393.6231888  28.243  24.665   7.432  19.511
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.17278E+06
 decide> The unconnected minima in the chain and their distances are:
     2       48.18     3     4       39.35     1 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 3_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 505 RMS= 9.7220 Dev= 3.80% S= 150.81 time= 10.18
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):        133
 DNEB run yielded 2 true transition state(s) time=  35.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     889 steps. Energy=    -382.3610618       time=       2.82
 Minus side of path:                     888 steps. Energy=    -382.3610618       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3610618  3.6230         -378.7380873  3.6230         -382.3610618   3.397   2.942  48.215   3.007
        *NEW* (Placed in 10)                                    Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     936 steps. Energy=    -383.0735165       time=       2.71
 Minus side of path:                     919 steps. Energy=    -380.0728283       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0735165  3.9685         -379.1050182 0.96781         -380.0728283   6.269   4.916  41.405   3.502
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0821 Dev= 4.66% S= 50.89 time= 6.12
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time=  10.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1426 steps. Energy=    -375.4463408       time=       5.04
 Minus side of path:                     986 steps. Energy=    -366.6768294       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.4463408  9.1960         -366.2503668 0.42646         -366.6768294  31.907  20.817   2.159  67.148
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     925 steps. Energy=    -370.1106255       time=       3.32
 Minus side of path:                    1026 steps. Energy=    -376.0563829       time=       3.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.1106255 0.58468         -369.5259451  6.5304         -376.0563829  21.712  18.327   4.236  34.231
        Known (#4)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.12398E+06
 decide> The unconnected minima in the chain and their distances are:
     2       49.85    14    14        4.41     1 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 14_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 4901 RMS= 0.2324 Dev= 4.97% S= 368.42 time= 101.75
 Following    3 images are candidates for TS:    4    6   10  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         31
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=  29.87
 tryconnect> Transition state with energy      4752.451145     ignored
 tryconnect> Transition state with energy      2362.412586     ignored

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7835 Dev= 0.14% S= 4.47 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1141 steps. Energy=    -373.2834960       time=       4.47
 Minus side of path:                     986 steps. Energy=    -366.6768294       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.2834960  6.9247         -366.3588088 0.31802         -366.6768294  28.859  27.197   2.585  56.100
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.13053E+06
 decide> The unconnected minima in the chain and their distances are:
     5       50.70    13    14        4.41     1 
 

 tryconnect> 525-iteration DNEB run for minima 5_F and 13_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      146.3563092    
 Double-ended search iterations= 586 RMS= 32.7808 Dev= 5.06% S= 200.75 time= 13.41
 Following    4 images are candidates for TS:    5    7   10   15  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):         68
 DNEB run yielded 2 true transition state(s) time=  57.19

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     899 steps. Energy=    -376.8378259       time=       2.30
 Minus side of path:                     908 steps. Energy=    -374.4105469       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.8378259  6.9735         -369.8643749  4.5462         -374.4105469  11.633   5.534   7.531  19.253
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1021 steps. Energy=    -375.3424236       time=       3.73
 Minus side of path:                    1169 steps. Energy=    -373.4554174       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.3424236  2.8248         -372.5176573 0.93776         -373.4554174  34.260  31.056   2.261  64.128
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 14_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0084 Dev= 1.87% S= 5.30 time= 4.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     970 steps. Energy=    -366.7851496       time=       3.83
 Minus side of path:                     959 steps. Energy=    -366.6768294       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.70426         -366.0808933 0.59594         -366.6768294   4.514   4.405   7.487  19.368
        Known (#1)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.12746E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.27    20    19        7.71    16 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 20_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 5251 RMS= 0.4302 Dev= 5.17% S= 326.95 time= 117.60
 Following    3 images are candidates for TS:    3    7   12  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  68.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1034 steps. Energy=    -386.8466792       time=       3.56
 Minus side of path:                     861 steps. Energy=    -385.5849350       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8466792  1.5442         -385.3024718 0.28246         -385.5849350  14.491  12.280   8.178  17.730
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2961 Dev= 1.02% S= 8.33 time= 0.26
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.13425E+06
 decide> The unconnected minima in the chain and their distances are:
     5       51.20    14 
 

 tryconnect> 525-iteration DNEB run for minima 5_F and 14_S using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 640 RMS= 7.3406 Dev= 3.10% S= 183.05 time= 13.90
 Following    3 images are candidates for TS:    6   10   14  
 Converged to TS (number of iterations):        201
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):        156
 DNEB run yielded 3 true transition state(s) time=  48.33
 tryconnect> Transition state with energy      2584.800892     ignored

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     837 steps. Energy=    -387.3224579       time=       2.84
 Minus side of path:                     822 steps. Energy=    -391.6263037       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3224579  1.6283         -385.6941902  5.9321         -391.6263037   6.601   6.180   8.049  18.014
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     868 steps. Energy=    -387.7497130       time=       2.42
 Minus side of path:                     958 steps. Energy=    -389.9509588       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7497130  1.0029         -386.7468420  3.2041         -389.9509588  10.430   9.466  18.721   7.745
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 26 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.13610E+06
 decide> The unconnected minima in the chain and their distances are:
     2       51.44    13 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 13_S using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 629 RMS= 10.4927 Dev= 5.10% S= 222.90 time= 14.11
 Following    3 images are candidates for TS:    3    6   12  
 Converged to TS (number of iterations):        124
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=  45.70

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     812 steps. Energy=    -396.1478433       time=       2.41
 Minus side of path:                     800 steps. Energy=    -396.0827116       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1478433 0.94070E-01     -396.0537733 0.28938E-01     -396.0827116   1.125   1.121  40.363   3.592
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     903 steps. Energy=    -372.9915023       time=       2.36
 Minus side of path:                     896 steps. Energy=    -372.9915023       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.9915023  5.4392         -367.5522936  5.4392         -372.9915023   4.457   3.007  48.266   3.004
        *NEW* (Placed in 29)                                    Known (#29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 29 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=    0.13925E+06
 decide> The unconnected minima in the chain and their distances are:
     2       49.40     4    15       26.09    20    19        7.71    16 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 4_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      227.0466720    
 Double-ended search iterations= 4901 RMS= 1.4265 Dev= 3.79% S= 170.72 time= 95.99
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):        191
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  43.39
 tryconnect> Transition state with energy      3044.225914     ignored, amide cis-trans isomerisation detected

 tryconnect> 245-iteration DNEB run for minima 15_U and 20_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3183 Dev= 2.52% S= 31.10 time= 2.46
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  11.43

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1077 steps. Energy=    -383.1846383       time=       3.06
 Minus side of path:                    1268 steps. Energy=    -375.6369749       time=       4.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1846383  9.9377         -373.2469032  2.3901         -375.6369749  35.196  32.706   2.444  59.337
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     953 steps. Energy=    -373.4554174       time=       2.33
 Minus side of path:                    1176 steps. Energy=    -375.9310929       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.4554174 0.17592E-01     -373.4378251  2.4933         -375.9310929  26.907  26.337   4.228  34.295
        Known (#20)                                             *NEW* (Placed in 32)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 16_S and 19_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 595 RMS= 0.1094 Dev= 5.27% S= 12.79 time= 14.21
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   9.59

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     958 steps. Energy=    -375.9179086       time=       3.57
 Minus side of path:                     938 steps. Energy=    -373.2834960       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.9179086  3.2785         -372.6394428 0.64405         -373.2834960   7.787   7.244  26.496   5.473
        *NEW* (Placed in 33)                                    Known (#16)
 Unconnected minimum 33 found its way to S set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     969 steps. Energy=    -375.3424236       time=       3.40
 Minus side of path:                     942 steps. Energy=    -375.2674900       time=       3.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.3424236  6.2681         -369.0743107  6.1932         -375.2674900  15.760   5.397  21.510   6.741
        Known (#19)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 34 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.14170E+06
 decide> The unconnected minima in the chain and their distances are:
     5       51.13    26    25       20.02    13 
 

 tryconnect> 525-iteration DNEB run for minima 5_F and 26_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 525 RMS= 0.2005 Dev= 5.56% S= 80.46 time= 10.71
 Following    3 images are candidates for TS:    6    9   12  
 Converged to TS (number of iterations):         70
 Converged to TS (number of iterations):         55
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  32.53

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1125 steps. Energy=    -393.1899061       time=       4.00
 Minus side of path:                    1176 steps. Energy=    -388.0275523       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.1899061  12.244         -380.9462988  7.0813         -388.0275523  44.478  29.563   2.215  65.449
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1202 steps. Energy=    -388.0874923       time=       4.66
 Minus side of path:                    1530 steps. Energy=    -387.7632341       time=       7.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0874923  9.4627         -378.6247873  9.1384         -387.7632341  64.382  54.271   1.866  77.688
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 13_S and 25_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 2101 RMS= 0.2827 Dev= 2.36% S= 223.50 time= 19.83
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        195
 DNEB run yielded 1 true transition state(s) time=  16.02
 tryconnect> Transition state with energy      2376.141087     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 38 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      6 missing connections, weight=     50103.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.35    35    36        1.13    37    38       35.05     4    15       14.58    30    31       13.87    32    34        5.61    16 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 35_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1410 Dev= 0.43% S= 10.81 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     969 steps. Energy=    -391.6057956       time=       2.84
 Minus side of path:                     977 steps. Energy=    -393.8634039       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6057956 0.97363         -390.6321646  3.2312         -393.8634039   8.884   7.936  28.615   5.067
        Known (#2)                                              *NEW* (Placed in 39)
 Unconnected minimum 39 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 36_U and 37_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0325 Dev= 0.25% S= 1.13 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.49

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     903 steps. Energy=    -388.0275523       time=       2.78
 Minus side of path:                     931 steps. Energy=    -388.0874923       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0275523 0.30674E-01     -387.9968782 0.90614E-01     -388.0874923   1.130   1.126  41.183   3.521
        Known (#36)                                             Known (#37)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 4_U and 38_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 350 RMS= 0.1128 Dev= 5.01% S= 43.31 time= 5.29
 Following    3 images are candidates for TS:    1    5    8  
 Converged to TS (number of iterations):        162
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):        225
 DNEB run yielded 3 true transition state(s) time=  50.54

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     894 steps. Energy=    -370.1184330       time=       3.11
 Minus side of path:                     861 steps. Energy=    -370.1106255       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.1184330 0.57515E-01     -370.0609184 0.49707E-01     -370.1106255   1.530   1.516  11.064  13.106
        *NEW* (Placed in 40)                                    Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     936 steps. Energy=    -388.0673561       time=       2.99
 Minus side of path:                    1091 steps. Energy=    -390.2779253       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0673561  1.5347         -386.5326953  3.7452         -390.2779253  19.875  15.801   4.450  32.585
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1153 steps. Energy=    -387.8167297       time=       3.30
 Minus side of path:                    1038 steps. Energy=    -386.2802597       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8167297  2.6458         -385.1708913  1.1094         -386.2802597  27.131   7.057   2.147  67.533
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 15_U and 30_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 4.7148 Dev= 0.58% S= 15.91 time= 0.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.10

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     900 steps. Energy=    -380.2360690       time=       4.00
 Minus side of path:                     944 steps. Energy=    -376.2165920       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2360690  4.2235         -376.0125430 0.20405         -376.2165920   7.258   5.420   8.362  17.340
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 31_U and 32_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3692 Dev= 0.33% S= 15.04 time= 0.81
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=  12.26

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1023 steps. Energy=    -375.3716427       time=       3.82
 Minus side of path:                    1015 steps. Energy=    -375.6369749       time=       4.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.3716427  1.1465         -374.2251474  1.4118         -375.6369749  17.407  12.191   2.920  49.663
        *NEW* (Placed in 47)                                    Known (#31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     992 steps. Energy=    -377.5741711       time=       2.75
 Minus side of path:                     957 steps. Energy=    -377.5741711       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.5741711  1.8431         -375.7310626  1.8431         -377.5741711  11.811   3.054  72.192   2.009
        *NEW* (Placed in 48)                                    Known (#48)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3420 Dev= 0.41% S= 5.87 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  14.64

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     950 steps. Energy=    -373.4192085       time=       3.53
 Minus side of path:                     939 steps. Energy=    -373.2834960       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.4192085  1.0164         -372.4027695 0.88073         -373.2834960  17.560  16.161   3.793  38.229
        *NEW* (Placed in 49)                                    Known (#16)
 Unconnected minimum 49 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 49 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      8 missing connections, weight=     45054.    
 decide> The unconnected minima in the chain and their distances are:
    39        5.95    35    38        1.36    43    44       33.91    40    15        4.67    45    45       12.31    30    31       14.71    48    48        6.98    32    34        5.61    16 
 

 tryconnect> 70-iteration DNEB run for minima 35_U and 39_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1003 Dev= 0.09% S= 6.00 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.22

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     905 steps. Energy=    -393.1899061       time=       3.03
 Minus side of path:                     938 steps. Energy=    -393.2474083       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.1899061 0.31859E-01     -393.1580470 0.89361E-01     -393.2474083   1.115   1.111  40.397   3.589
        Known (#35)                                             *NEW* (Placed in 50)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 38_U and 43_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0121 Dev= 0.06% S= 1.36 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     845 steps. Energy=    -387.7993514       time=       3.31
 Minus side of path:                     813 steps. Energy=    -387.7632341       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7993514 0.46932E-01     -387.7524191 0.10815E-01     -387.7632341   0.857   0.852   5.416  26.772
        *NEW* (Placed in 51)                                    Known (#38)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 40_U and 44_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.2326 Dev= 4.67% S= 43.10 time= 5.18
 Following    2 images are candidates for TS:    1    6  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  14.39

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     876 steps. Energy=    -372.3156381       time=       3.09
 Minus side of path:                     838 steps. Energy=    -370.1184330       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.3156381  2.8146         -369.5009900 0.61744         -370.1184330  20.091  18.845   2.754  52.643
        *NEW* (Placed in 52)                                    Known (#40)
 Connection established between members of the U set.

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     984 steps. Energy=    -387.2902644       time=       3.85
 Minus side of path:                     989 steps. Energy=    -387.0728500       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2902644  2.4745         -384.8158125  2.2570         -387.0728500  14.660  13.680  10.174  14.252
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_U and 45_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2758 Dev= 0.38% S= 5.04 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.35
 isnewts> transition state is the same as number       29 energy=     -376.0125430336
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     911 steps. Energy=    -380.2360690       time=       2.16
 Minus side of path:                     925 steps. Energy=    -376.2165920       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2360690  4.2235         -376.0125430 0.20405         -376.2165920   7.258   5.420   8.362  17.340
        Known (#45)                                             Known (#46)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 30_U and 45_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5327 Dev= 0.34% S= 13.03 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.64

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     928 steps. Energy=    -383.2429943       time=       2.21
 Minus side of path:                     860 steps. Energy=    -384.2135224       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2429943  2.7120         -380.5310186  3.6825         -384.2135224  10.153   6.608  13.729  10.562
        *NEW* (Placed in 55)                                    *NEW* (Placed in 56)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 31_U and 48_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1633 Dev= 0.29% S= 15.54 time= 0.81
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  10.53
 isnewts> transition state is the same as number       30 energy=     -374.2251474223
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1006 steps. Energy=    -375.3716427       time=       4.02
 Minus side of path:                    1019 steps. Energy=    -375.6369749       time=       4.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.3716427  1.1465         -374.2251474  1.4118         -375.6369749  17.407  12.192   2.919  49.668
        Known (#47)                                             Known (#31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     929 steps. Energy=    -378.4949799       time=       3.39
 Minus side of path:                     939 steps. Energy=    -377.5741711       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4949799  3.2768         -375.2182237  2.3559         -377.5741711   6.061   5.276  37.953   3.821
        *NEW* (Placed in 57)                                    Known (#48)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 32_U and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2044 Dev= 0.36% S= 7.10 time= 0.25
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.77

 tryconnect> 420-iteration DNEB run for minima 16_S and 34_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 420 RMS= 0.0787 Dev= 4.12% S= 8.41 time= 7.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.14
 isnewts> transition state is the same as number       20 energy=     -372.6394428500
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     955 steps. Energy=    -373.2834960       time=       3.45
 Minus side of path:                     957 steps. Energy=    -375.9179086       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.2834960 0.64405         -372.6394429  3.2785         -375.9179086   7.787   7.245  26.345   5.504
        Known (#16)                                             Known (#33)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 57 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     27 steps with      9 missing connections, weight=     33255.    
 decide> The unconnected minima in the chain and their distances are:
    39        5.87    50    51        0.89    43    44        9.13    53    54       29.68    52    15        5.30    46    46       13.47    30    31       13.29    57    48        6.98    32    34        5.61    16 
 

 tryconnect> 70-iteration DNEB run for minima 39_F and 50_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1050 Dev= 0.08% S= 5.91 time= 0.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     965 steps. Energy=    -393.8634040       time=       3.21
 Minus side of path:                     957 steps. Energy=    -393.2474083       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8634040 0.94497         -392.9184368 0.32897         -393.2474083   6.287   5.867   2.887  50.229
        Known (#39)                                             Known (#50)
 Unconnected minimum 50 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 43_U and 51_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0135 Dev= 0.03% S= 0.89 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.12

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     839 steps. Energy=    -387.7993514       time=       2.06
 Minus side of path:                     842 steps. Energy=    -387.8167297       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7993514 0.20073E-01     -387.7792783 0.37451E-01     -387.8167297   0.897   0.893   7.175  20.209
        Known (#51)                                             Known (#43)
 Unconnected minimum 43 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 44_F and 53_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4360 Dev= 0.47% S= 9.50 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.96

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     974 steps. Energy=    -387.8167297       time=       2.52
 Minus side of path:                     858 steps. Energy=    -386.2802597       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8167297  1.5464         -386.2703286 0.99311E-02     -386.2802597   7.489   7.054   2.157  67.225
        Known (#43)                                             Known (#44)
 Alternative path found between members of the F set.

 tryconnect> 280-iteration DNEB run for minima 52_U and 54_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.6738 Dev= 5.58% S= 35.33 time= 3.29
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        109
 Converged to TS (number of iterations):        248
 DNEB run yielded 2 true transition state(s) time=  31.44

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     834 steps. Energy=    -370.6749971       time=       2.25
 Minus side of path:                     885 steps. Energy=    -372.5776304       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -370.6749971 0.29370E-01     -370.6456272  1.9320         -372.5776304   4.862   4.619   5.186  27.957
        *NEW* (Placed in 58)                                    *NEW* (Placed in 59)
 Connection established between members of the U set.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     938 steps. Energy=    -382.4785915       time=       3.08
 Minus side of path:                    1476 steps. Energy=    -391.0304632       time=       7.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4785915  1.9757         -380.5029136  10.528         -391.0304632  27.361  21.390   2.891  50.151
        *NEW* (Placed in 60)                                    *NEW* (Placed in 61)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_U and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0454 Dev= 0.01% S= 5.32 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     956 steps. Energy=    -376.2165920       time=       2.34
 Minus side of path:                     860 steps. Energy=    -376.0563829       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.2165920 0.18550         -376.0310923 0.25291E-01     -376.0563829   6.231   5.303   3.957  36.643
        Known (#46)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 30_U and 46_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2314 Dev= 1.26% S= 15.00 time= 0.83
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.18
 isnewts> transition state is the same as number       29 energy=     -376.0125430336
 tryconnect> Will not repeat search for TS      1 same as TS     29

 tryconnect> 105-iteration DNEB run for minima 31_U and 57_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6782 Dev= 0.20% S= 13.65 time= 0.49
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.67
 isnewts> transition state is the same as number       30 energy=     -374.2251474221
 tryconnect> Will not repeat search for TS      1 same as TS     30

 tryconnect> 560-iteration DNEB run for minima 32_U and 48_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 560 RMS= 0.0111 Dev= 4.01% S= 8.77 time= 12.32
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     921 steps. Energy=    -377.5741711       time=       2.97
 Minus side of path:                     928 steps. Energy=    -375.9310929       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.5741711  2.3415         -375.2326651 0.69843         -375.9310929   8.286   6.977   4.778  30.350
        Known (#48)                                             Known (#32)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 16_S and 34_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 805 RMS= 0.0837 Dev= 5.35% S= 8.06 time= 26.41
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.79
 isnewts> transition state is the same as number       20 energy=     -372.6394428500
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 61 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      6 missing connections, weight=     28942.    
 decide> The unconnected minima in the chain and their distances are:
    44        9.13    53    54       26.64    58    59        2.82    52    45       12.31    30    47       15.02    57    19        7.71    16 
 

 tryconnect> 735-iteration DNEB run for minima 44_F and 53_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 735 RMS= 0.0244 Dev= 3.10% S= 12.12 time= 22.37
 Following    2 images are candidates for TS:    1   13  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.61
 isnewts> transition state is the same as number       44 energy=     -386.2703285524
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 49 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     869 steps. Energy=    -386.2802597       time=       2.79
 Minus side of path:                     983 steps. Energy=    -387.8167297       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2802597 0.99311E-02     -386.2703286  1.5464         -387.8167297   7.489   7.054   2.157  67.233
        Known (#44)                                             Known (#43)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     977 steps. Energy=    -387.2902644       time=       3.79
 Minus side of path:                     890 steps. Energy=    -386.4578151       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2902644  3.2513         -384.0390107  2.4188         -386.4578151   5.957   5.532  34.816   4.165
        Known (#53)                                             *NEW* (Placed in 62)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 54_U and 58_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2073 Dev= 3.54% S= 30.88 time= 2.60
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   7.92

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1409 steps. Energy=    -374.2012437       time=       6.83
 Minus side of path:                     947 steps. Energy=    -370.1405486       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.2012437  6.6915         -367.5097523  2.6308         -370.1405486  40.299  36.025   2.994  48.433
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 52_U and 59_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2558 Dev= 0.05% S= 2.85 time= 0.25
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     726 steps. Energy=    -372.3156381       time=       2.15
 Minus side of path:                     822 steps. Energy=    -372.5021601       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.3156381 0.15229E-02     -372.3141153 0.18804         -372.5021601   2.229   2.225  10.461  13.861
        Known (#52)                                             *NEW* (Placed in 65)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 30_U and 45_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.2116 Dev= 4.89% S= 16.78 time= 26.03
 Following    2 images are candidates for TS:   12   22  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=  12.95
 isnewts> transition state is the same as number       38 energy=     -380.5310185824
 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:                     938 steps. Energy=    -383.2429943       time=       2.43
 Minus side of path:                     905 steps. Energy=    -384.2135224       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2429943  2.7120         -380.5310186  3.6825         -384.2135224  10.153   6.608  13.742  10.551
        Known (#55)                                             Known (#56)
 Connection established between members of the U set.

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     912 steps. Energy=    -380.2360690       time=       2.17
 Minus side of path:                     872 steps. Energy=    -383.0098754       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2360690 0.73774         -379.4983241  3.5116         -383.0098754   8.716   7.808  26.787   5.413
        Known (#45)                                             *NEW* (Placed in 66)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 47_U and 57_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.3568 Dev= 0.41% S= 15.57 time= 0.81
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1028 steps. Energy=    -378.4949799       time=       2.80
 Minus side of path:                     987 steps. Energy=    -375.3716427       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4949799  4.1984         -374.2965445  1.0751         -375.3716427  17.237  15.023   2.466  58.796
        Known (#57)                                             Known (#47)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 16_S and 19_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.0820 Dev= 6.35% S= 13.53 time= 27.13
 Following    2 images are candidates for TS:    3   15  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=  10.69
 isnewts> transition state is the same as number       20 energy=     -372.6394428501
 tryconnect> Will not repeat search for TS      1 same as TS     20
 isnewts> transition state is the same as number       21 energy=     -369.0743106767
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 56 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     949 steps. Energy=    -375.2674900       time=       4.45
 Minus side of path:                     984 steps. Energy=    -375.3424236       time=       4.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.2674900  6.1932         -369.0743107  6.2681         -375.3424236  15.760   5.397  21.531   6.734
        Known (#34)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 66 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      6 missing connections, weight=     10360.    
 decide> The unconnected minima in the chain and their distances are:
    44        9.38    62    53       14.00    63    64        6.33    58    59        2.28    65    46       13.47    30    34       11.80    33 
 

 tryconnect> 70-iteration DNEB run for minima 44_F and 62_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0676 Dev= 0.02% S= 9.41 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.69
 isnewts> transition state is the same as number       44 energy=     -386.2703285522
 tryconnect> Will not repeat search for TS      1 same as TS     44

 tryconnect> 140-iteration DNEB run for minima 53_U and 63_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 4.4504 Dev= 0.99% S= 16.12 time= 0.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     951 steps. Energy=    -374.2012437       time=       3.19
 Minus side of path:                     948 steps. Energy=    -377.0048198       time=       4.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.2012437 0.67454         -373.5267015  3.4781         -377.0048198   8.450   7.694  25.751   5.631
        Known (#63)                                             *NEW* (Placed in 67)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 58_U and 64_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1003 Dev= 0.13% S= 6.40 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                     899 steps. Energy=    -372.5776304       time=       4.37
 Minus side of path:                     864 steps. Energy=    -370.1405486       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.5776304  2.6380         -369.9395883 0.20096         -370.1405486  10.337   8.975   9.913  14.627
        Known (#59)                                             Known (#64)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 59_U and 65_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0562 Dev= 0.07% S= 2.29 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.52

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     864 steps. Energy=    -372.5021601       time=       2.30
 Minus side of path:                     828 steps. Energy=    -372.5776304       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.5021601 0.47526E-01     -372.4546342 0.12300         -372.5776304   2.304   2.280   8.243  17.590
        Known (#65)                                             Known (#59)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 30_U and 46_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0964 Dev= 5.10% S= 19.06 time= 25.97
 Following    3 images are candidates for TS:   11   19   22  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=  16.68
 isnewts> transition state is the same as number       38 energy=     -380.5310185824
 tryconnect> Will not repeat search for TS      1 same as TS     38
 isnewts> transition state is the same as number       54 energy=     -379.4983240815
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       29 energy=     -376.0125430336
 tryconnect> Will not repeat search for TS      3 same as TS     29

 >>>>>  Path run for ts 60 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     895 steps. Energy=    -380.2360690       time=       2.72
 Minus side of path:                     887 steps. Energy=    -383.0098754       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2360690 0.73774         -379.4983241  3.5116         -383.0098754   8.717   7.811  26.584   5.454
        Known (#45)                                             Known (#66)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 33_S and 34_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2062 Dev= 0.35% S= 12.24 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.97

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                     957 steps. Energy=    -375.2674900       time=       3.76
 Minus side of path:                     959 steps. Energy=    -375.9179086       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.2674900  1.7945         -373.4729655  2.4449         -375.9179086  14.075  11.822  21.326   6.799
        Known (#34)                                             Known (#33)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 67 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      3 missing connections, weight=     8394.9    
 decide> The unconnected minima in the chain and their distances are:
    44        9.38    62    53       11.81    67    66       17.21    30 
 

 tryconnect> 735-iteration DNEB run for minima 44_F and 62_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 735 RMS= 0.0067 Dev= 4.35% S= 11.28 time= 22.21
 Following    2 images are candidates for TS:    1   13  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=   5.71
 isnewts> transition state is the same as number       44 energy=     -386.2703285525
 tryconnect> Will not repeat search for TS      1 same as TS     44

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                     919 steps. Energy=    -386.4578151       time=       2.34
 Minus side of path:                    1089 steps. Energy=    -387.8167297       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4578151 0.12954         -386.3282799  1.4884         -387.8167297  13.791  12.887   4.361  33.248
        Known (#62)                                             Known (#43)
 Unconnected minimum 62 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 53_F and 67_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.4769 Dev= 1.64% S= 12.68 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.88

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                     883 steps. Energy=    -389.6951407       time=       2.23
 Minus side of path:                     902 steps. Energy=    -377.2181282       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6951407  13.068         -376.6267950 0.59133         -377.2181282   8.819   5.278  30.843   4.701
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 30_S and 66_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1520 Dev= 1.27% S= 18.70 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                     942 steps. Energy=    -383.1510520       time=       2.53
 Minus side of path:                    1193 steps. Energy=    -393.1645927       time=       4.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1510520  2.1476         -381.0034390  12.161         -393.1645927  29.003  21.023   4.373  33.160
        *NEW* (Placed in 70)                                    *NEW* (Placed in 71)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 71 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      3 missing connections, weight=     3891.6    
 decide> The unconnected minima in the chain and their distances are:
    62       12.23    67    45       12.48    70    70        4.87    30 
 

 tryconnect> 105-iteration DNEB run for minima 62_F and 67_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.8905 Dev= 0.80% S= 13.39 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.68
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 65 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     896 steps. Energy=    -377.2181282       time=       2.97
 Minus side of path:                     882 steps. Energy=    -389.6951407       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2181282 0.59133         -376.6267950  13.068         -389.6951407   8.819   5.278  30.866   4.698
        Known (#69)                                             Known (#68)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 45_U and 70_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4804 Dev= 0.37% S= 13.35 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number       54 energy=     -379.4983240814
 tryconnect> Will not repeat search for TS      1 same as TS     54

 tryconnect> 70-iteration DNEB run for minima 30_S and 70_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0247 Dev= 0.01% S= 4.88 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.62

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                     851 steps. Energy=    -383.1846383       time=       1.94
 Minus side of path:                     879 steps. Energy=    -383.1894125       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1846383 0.18591         -382.9987257 0.19069         -383.1894125   5.036   4.738   2.753  52.663
        Known (#30)                                             *NEW* (Placed in 72)
 Unconnected minimum 72 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 72 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      2 missing connections, weight=     5085.2    
 decide> The unconnected minima in the chain and their distances are:
    62       14.32    63    45       12.90    72 
 

 tryconnect> 140-iteration DNEB run for minima 62_F and 63_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3668 Dev= 1.87% S= 17.20 time= 0.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.33
 isnewts> transition state is the same as number       57 energy=     -373.5267014861
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 67 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     977 steps. Energy=    -374.2012437       time=       3.18
 Minus side of path:                     963 steps. Energy=    -377.0048198       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.2012437 0.67454         -373.5267015  3.4781         -377.0048198   8.450   7.695  25.648   5.653
        Known (#63)                                             Known (#67)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 45_U and 72_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2678 Dev= 0.36% S= 13.64 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.49

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                     848 steps. Energy=    -383.0098754       time=       1.96
 Minus side of path:                    1148 steps. Energy=    -394.0041363       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0098754 0.15035         -382.8595224  11.145         -394.0041363  22.741  21.964   5.453  26.592
        Known (#66)                                             *NEW* (Placed in 73)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 73 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     39 steps with      3 missing connections, weight=     3532.2    
 decide> The unconnected minima in the chain and their distances are:
    53       11.81    67    73        6.18    71    70        0.98    72 
 

 tryconnect> 805-iteration DNEB run for minima 53_F and 67_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.1097 Dev= 4.82% S= 20.58 time= 26.09
 Following    2 images are candidates for TS:    2   17  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   8.19
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      2 same as TS     63

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                     819 steps. Energy=    -387.2902644       time=       2.76
 Minus side of path:                     928 steps. Energy=    -388.8469160       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2902644 0.93354E-02     -387.2809290  1.5660         -388.8469160   8.173   8.151   6.459  22.450
        Known (#53)                                             *NEW* (Placed in 74)
 Unconnected minimum 74 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 71_U and 73_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3461 Dev= 1.01% S= 6.70 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.26

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                     842 steps. Energy=    -394.7887536       time=       1.91
 Minus side of path:                     879 steps. Energy=    -393.1645927       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7887536  4.0247         -390.7640835  2.4005         -393.1645927   7.808   5.691  18.277   7.933
        *NEW* (Placed in 75)                                    Known (#71)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 70_U and 72_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0130 Dev= 0.02% S= 0.98 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.63

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                     805 steps. Energy=    -383.1510520       time=       1.74
 Minus side of path:                     841 steps. Energy=    -383.1894125       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1510520 0.10324E-02     -383.1500196 0.39393E-01     -383.1894125   0.999   0.977   5.302  27.350
        Known (#70)                                             Known (#72)
 Unconnected minimum 70 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 75 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      2 missing connections, weight=     797.40    
 decide> The unconnected minima in the chain and their distances are:
    74        8.90    67    73        4.52    75 
 

 tryconnect> 70-iteration DNEB run for minima 67_U and 74_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.8877 Dev= 3.00% S= 9.56 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.73
 isnewts> transition state is the same as number       63 energy=     -376.6267949884
 tryconnect> Will not repeat search for TS      1 same as TS     63

 tryconnect> 70-iteration DNEB run for minima 73_U and 75_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0959 Dev= 0.07% S= 4.56 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                     793 steps. Energy=    -394.7585842       time=       1.72
 Minus side of path:                     820 steps. Energy=    -394.7887536       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7585842 0.10674E-01     -394.7479103 0.40843E-01     -394.7887536   0.808   0.802   9.330  15.542
        *NEW* (Placed in 76)                                    Known (#75)
 Unconnected minimum 76 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 76 minima and 72 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      2 missing connections, weight=     1490.5    
 decide> The unconnected minima in the chain and their distances are:
    74        8.90    67    73        4.31    76 
 

 tryconnect> 700-iteration DNEB run for minima 67_U and 74_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 700 RMS= 0.1152 Dev= 4.33% S= 14.18 time= 19.26
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.52
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63

 tryconnect> 70-iteration DNEB run for minima 73_U and 76_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0831 Dev= 0.01% S= 4.35 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                     856 steps. Energy=    -394.7585842       time=       1.99
 Minus side of path:                     762 steps. Energy=    -394.0041363       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7585842 0.76158         -393.9970090 0.71273E-02     -394.0041363   4.645   4.309   2.724  53.240
        Known (#76)                                             Known (#73)
 Unconnected minimum 73 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 76 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      1 missing connections, weight=     1640.5    
 decide> The unconnected minima in the chain and their distances are:
    74       11.79    63 
 

 tryconnect> 105-iteration DNEB run for minima 63_S and 74_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6222 Dev= 1.64% S= 13.54 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.66
 isnewts> transition state is the same as number       57 energy=     -373.5267014867
 tryconnect> Will not repeat search for TS      1 same as TS     57
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 76 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     2115.7    
 decide> The unconnected minima in the chain and their distances are:
    74        8.90    67 
 

 tryconnect> 805-iteration DNEB run for minima 67_S and 74_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.1028 Dev= 4.14% S= 14.37 time= 25.41
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.16
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 76 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      1 missing connections, weight=     3281.1    
 decide> The unconnected minima in the chain and their distances are:
    74       11.79    63 
 

 tryconnect> 805-iteration DNEB run for minima 63_S and 74_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0510 Dev= 5.50% S= 19.11 time= 25.28
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   6.57
 isnewts> transition state is the same as number       57 energy=     -373.5267014866
 tryconnect> Will not repeat search for TS      1 same as TS     57
 isnewts> transition state is the same as number       63 energy=     -376.6267949886
 tryconnect> Will not repeat search for TS      2 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 76 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     40 steps with      1 missing connections, weight=     3661.0    
 decide> The unconnected minima in the chain and their distances are:
    62       12.23    67 
 

 tryconnect> 805-iteration DNEB run for minima 62_F and 67_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1606 Dev= 11.45% S= 23.16 time= 25.63
 Following    3 images are candidates for TS:    2    7   19  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         34
 DNEB run yielded 3 true transition state(s) time=   9.92
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      3 same as TS     63

 >>>>>  Path run for ts 74 ...
 Plus  side of path:                     810 steps. Energy=    -386.4578151       time=       1.75
 Minus side of path:                     933 steps. Energy=    -387.9720716       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4578151 0.65338E-02     -386.4512813  1.5208         -387.9720716   7.548   7.528   5.781  25.084
        Known (#62)                                             *NEW* (Placed in 77)
 Unconnected minimum 77 found its way to F set.

 >>>>>  Path run for ts 75 ...
 Plus  side of path:                     924 steps. Energy=    -387.9978406       time=       2.14
 Minus side of path:                     913 steps. Energy=    -388.8728770       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9978406  2.3900         -385.6078687  3.2650         -388.8728770   6.458   5.565  34.930   4.151
        *NEW* (Placed in 78)                                    *NEW* (Placed in 79)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 79 minima and 75 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      2 missing connections, weight=     612.10    
 decide> The unconnected minima in the chain and their distances are:
    77        1.25    78    79        8.48    67 
 

 tryconnect> 70-iteration DNEB run for minima 77_F and 78_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0216 Dev= 0.14% S= 1.25 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                     900 steps. Energy=    -387.9978406       time=       2.04
 Minus side of path:                     889 steps. Energy=    -387.9720716       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9978406 0.69009E-01     -387.9288320 0.43240E-01     -387.9720716   1.253   1.248  40.998   3.537
        Known (#78)                                             Known (#77)
 Unconnected minimum 78 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 67_S and 79_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 2.4754 Dev= 1.56% S= 9.21 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.06
 isnewts> transition state is the same as number       63 energy=     -376.6267949886
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     1186.2    
 decide> The unconnected minima in the chain and their distances are:
    78       10.59    67 
 

 tryconnect> 105-iteration DNEB run for minima 67_S and 78_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 4.9086 Dev= 0.98% S= 12.07 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.66
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      1 missing connections, weight=     1220.3    
 decide> The unconnected minima in the chain and their distances are:
    79        8.48    67 
 

 tryconnect> 665-iteration DNEB run for minima 67_S and 79_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 665 RMS= 0.2069 Dev= 3.55% S= 14.35 time= 17.37
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.04
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      1 missing connections, weight=     1305.2    
 decide> The unconnected minima in the chain and their distances are:
    77       10.93    67 
 

 tryconnect> 105-iteration DNEB run for minima 67_S and 77_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.4207 Dev= 0.78% S= 12.29 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.13
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     1513.4    
 decide> The unconnected minima in the chain and their distances are:
    79       11.48    63 
 

 tryconnect> 105-iteration DNEB run for minima 63_S and 79_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 4.5721 Dev= 2.03% S= 13.22 time= 0.49
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.30
 isnewts> transition state is the same as number       57 energy=     -373.5267014866
 tryconnect> Will not repeat search for TS      1 same as TS     57
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      1 missing connections, weight=     1830.5    
 decide> The unconnected minima in the chain and their distances are:
    79        8.48    67 
 

 tryconnect> 805-iteration DNEB run for minima 67_S and 79_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.0770 Dev= 3.55% S= 13.50 time= 25.39
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.87
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      1 missing connections, weight=     2247.9    
 decide> The unconnected minima in the chain and their distances are:
    78       13.10    63 
 

 tryconnect> 105-iteration DNEB run for minima 63_S and 78_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6079 Dev= 1.42% S= 14.96 time= 0.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.69
 isnewts> transition state is the same as number       57 energy=     -373.5267014865
 tryconnect> Will not repeat search for TS      1 same as TS     57
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 79 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     2372.5    
 decide> The unconnected minima in the chain and their distances are:
    78       10.59    67 
 

 tryconnect> 805-iteration DNEB run for minima 67_S and 78_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1420 Dev= 3.34% S= 17.09 time= 25.51
 Following    2 images are candidates for TS:    7   20  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   6.88
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 isnewts> transition state is the same as number       75 energy=     -385.6078687094
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 77 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     936 steps. Energy=    -387.9978406       time=       2.16
 Minus side of path:                     904 steps. Energy=    -388.8728770       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9978406  2.3900         -385.6078687  3.2650         -388.8728770   6.460   5.570  34.419   4.213
        Known (#78)                                             Known (#79)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 79 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     40 steps with      1 missing connections, weight=     2393.9    
 decide> The unconnected minima in the chain and their distances are:
    77       13.38    63 
 

 tryconnect> 140-iteration DNEB run for minima 63_S and 77_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.4279 Dev= 1.66% S= 16.21 time= 0.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.56
 isnewts> transition state is the same as number       57 energy=     -373.5267014867
 tryconnect> Will not repeat search for TS      1 same as TS     57
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 79 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      1 missing connections, weight=     2610.4    
 decide> The unconnected minima in the chain and their distances are:
    77       10.93    67 
 

 tryconnect> 805-iteration DNEB run for minima 67_S and 77_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1924 Dev= 5.13% S= 18.29 time= 25.50
 Following    2 images are candidates for TS:    7   20  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.56
 isnewts> transition state is the same as number       63 energy=     -376.6267949888
 tryconnect> Will not repeat search for TS      1 same as TS     63
 isnewts> transition state is the same as number       75 energy=     -385.6078687095
 tryconnect> Will not repeat search for TS      2 same as TS     75
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 79 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      1 missing connections, weight=     3026.8    
 decide> The unconnected minima in the chain and their distances are:
    79       11.48    63 
 

 tryconnect> 805-iteration DNEB run for minima 63_S and 79_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.2188 Dev= 4.87% S= 17.78 time= 25.30
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   7.27
 isnewts> transition state is the same as number       57 energy=     -373.5267014866
 tryconnect> Will not repeat search for TS      1 same as TS     57
 isnewts> transition state is the same as number       63 energy=     -376.6267949887
 tryconnect> Will not repeat search for TS      2 same as TS     63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 79 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     45 steps with      2 missing connections, weight=     3714.8    
 decide> The unconnected minima in the chain and their distances are:
    79       11.04    68    69       13.33    67 
 

 tryconnect> 105-iteration DNEB run for minima 68_U and 79_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1405 Dev= 0.09% S= 11.12 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.10

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                     865 steps. Energy=    -388.8728770       time=       1.91
 Minus side of path:                     888 steps. Energy=    -389.6951407       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8728770 0.16277         -388.7101050 0.98504         -389.6951407  11.408  11.044   5.532  26.212
        Known (#79)                                             Known (#68)
 Unconnected minimum 68 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 67_S and 69_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0810 Dev= 0.03% S= 13.44 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.86

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                    1059 steps. Energy=    -377.1219999       time=       2.63
 Minus side of path:                     939 steps. Energy=    -377.0078479       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.1219999 0.42222         -376.6997836 0.30806         -377.0078479  14.949  13.978   2.261  64.124
        *NEW* (Placed in 80)                                    *NEW* (Placed in 81)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 81 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     47 steps with      2 missing connections, weight=     111.28    
 decide> The unconnected minima in the chain and their distances are:
    69        3.72    81    80        3.91    67 
 

 tryconnect> 70-iteration DNEB run for minima 69_F and 81_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0225 Dev= 0.06% S= 3.72 time= 0.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  14.69

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                     879 steps. Energy=    -374.9493336       time=       1.98
 Minus side of path:                    1166 steps. Energy=    -377.2181282       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.9493336  2.0747         -372.8746439  4.3435         -377.2181282  28.258  25.638   2.552  56.820
        *NEW* (Placed in 82)                                    Known (#69)
 Unconnected minimum 82 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 67_S and 80_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0559 Dev= 0.01% S= 3.92 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 81 ...
 Plus  side of path:                     916 steps. Energy=    -377.1219999       time=       2.05
 Minus side of path:                     839 steps. Energy=    -377.0048198       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.1219999 0.12040         -377.0015960 0.32238E-02     -377.0048198   3.927   3.914   1.997  72.618
        Known (#80)                                             Known (#67)
 Unconnected minimum 80 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 82 minima and 81 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     47 steps with      1 missing connections, weight=     102.67    
 decide> The unconnected minima in the chain and their distances are:
    69        3.72    81 
 

 tryconnect> 280-iteration DNEB run for minima 69_F and 81_S using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0127 Dev= 0.62% S= 3.91 time= 3.13
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    8  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 82 ...
 Plus  side of path:                     814 steps. Energy=    -377.0078479       time=       1.76
 Minus side of path:                     948 steps. Energy=    -377.2181282       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0078479 0.30805E-05     -377.0078449 0.21028         -377.2181282   3.719   3.717   2.925  49.570
        Known (#81)                                             Known (#69)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -366.7851496 0.70426        -366.0808933 0.59594        -366.6768294   4.514   4.405   7.487  19.368
   9     -366.6768294 0.31802        -366.3588088  6.9247        -373.2834960  28.859  27.197   2.585  56.100
  20     -373.2834960 0.64405        -372.6394428  3.2785        -375.9179086   7.787   7.244  26.496   5.473
  61     -375.9179086  2.4449        -373.4729655  1.7945        -375.2674900  14.075  11.822  21.326   6.799
  21     -375.2674900  6.1932        -369.0743107  6.2681        -375.3424236  15.760   5.397  21.510   6.741
  11     -375.3424236  2.8248        -372.5176573 0.93776        -373.4554174  34.260  31.056   2.261  64.128
  19     -373.4554174 0.17592E-01    -373.4378251  2.4933        -375.9310929  26.907  26.337   4.228  34.295
  48     -375.9310929 0.69843        -375.2326651  2.3415        -377.5741711   8.286   6.977   4.778  30.350
  31     -377.5741711  1.8431        -375.7310626  1.8431        -377.5741711  11.811   3.054  72.192   2.009
  40     -377.5741711  2.3559        -375.2182237  3.2768        -378.4949799   6.061   5.276  37.953   3.821
  55     -378.4949799  4.1984        -374.2965445  1.0751        -375.3716427  17.237  15.023   2.466  58.796
  30     -375.3716427  1.1465        -374.2251474  1.4118        -375.6369749  17.407  12.191   2.920  49.663
  18     -375.6369749  2.3901        -373.2469032  9.9377        -383.1846383  35.196  32.706   2.444  59.337
  66     -383.1846383 0.18591        -382.9987257 0.19069        -383.1894125   5.036   4.738   2.753  52.663
  71     -383.1894125 0.39393E-01    -383.1500196 0.10324E-02    -383.1510520   0.999   0.977   5.302  27.350
  64     -383.1510520  2.1476        -381.0034390  12.161        -393.1645927  29.003  21.023   4.373  33.160
  70     -393.1645927  2.4005        -390.7640835  4.0247        -394.7887536   7.808   5.691  18.277   7.933
  72     -394.7887536 0.40843E-01    -394.7479103 0.10674E-01    -394.7585842   0.808   0.802   9.330  15.542
  73     -394.7585842 0.76158        -393.9970090 0.71273E-02    -394.0041363   4.645   4.309   2.724  53.240
  68     -394.0041363  11.145        -382.8595224 0.15035        -383.0098754  22.741  21.964   5.453  26.592
  54     -383.0098754  3.5116        -379.4983241 0.73774        -380.2360690   8.716   7.808  26.787   5.413
  29     -380.2360690  4.2235        -376.0125430 0.20405        -376.2165920   7.258   5.420   8.362  17.340
  47     -376.2165920 0.18550        -376.0310923 0.25291E-01    -376.0563829   6.231   5.303   3.957  36.643
   8     -376.0563829  6.5304        -369.5259451 0.58468        -370.1106255  21.712  18.327   4.236  34.231
  26     -370.1106255 0.49707E-01    -370.0609184 0.57515E-01    -370.1184330   1.530   1.516  11.064  13.106
  35     -370.1184330 0.61744        -369.5009900  2.8146        -372.3156381  20.091  18.845   2.754  52.643
  52     -372.3156381 0.15229E-02    -372.3141153 0.18804        -372.5021601   2.229   2.225  10.461  13.861
  59     -372.5021601 0.47526E-01    -372.4546342 0.12300        -372.5776304   2.304   2.280   8.243  17.590
  58     -372.5776304  2.6380        -369.9395883 0.20096        -370.1405486  10.337   8.975   9.913  14.627
  51     -370.1405486  2.6308        -367.5097523  6.6915        -374.2012437  40.299  36.025   2.994  48.433
  57     -374.2012437 0.67454        -373.5267015  3.4781        -377.0048198   8.450   7.694  25.751   5.631
  81     -377.0048198 0.32238E-02    -377.0015960 0.12040        -377.1219999   3.927   3.914   1.997  72.618
  79     -377.1219999 0.42222        -376.6997836 0.30806        -377.0078479  14.949  13.978   2.261  64.124
  82     -377.0078479 0.30804E-05    -377.0078449 0.21028        -377.2181282   3.719   3.717   2.925  49.570
  63     -377.2181282 0.59133        -376.6267950  13.068        -389.6951407   8.819   5.278  30.843   4.701
  78     -389.6951407 0.98504        -388.7101050 0.16277        -388.8728770  11.408  11.044   5.532  26.212
  75     -388.8728770  3.2650        -385.6078687  2.3900        -387.9978406   6.458   5.565  34.930   4.151
  76     -387.9978406 0.69009E-01    -387.9288320 0.43240E-01    -387.9720716   1.253   1.248  40.998   3.537
  74     -387.9720716  1.5208        -386.4512813 0.65338E-02    -386.4578151   7.548   7.528   5.781  25.084
  62     -386.4578151 0.12954        -386.3282799  1.4884        -387.8167297  13.791  12.887   4.361  33.248
  43     -387.8167297 0.37451E-01    -387.7792783 0.20073E-01    -387.7993514   0.897   0.893   7.175  20.209
  34     -387.7993514 0.46932E-01    -387.7524191 0.10815E-01    -387.7632341   0.857   0.852   5.416  26.772
  23     -387.7632341  9.1384        -378.6247873  9.4627        -388.0874923  64.382  54.271   1.866  77.688
  25     -388.0874923 0.90614E-01    -387.9968782 0.30674E-01    -388.0275523   1.130   1.126  41.183   3.521
  22     -388.0275523  7.0813        -380.9462988  12.244        -393.1899061  44.478  29.563   2.215  65.449
  33     -393.1899061 0.31859E-01    -393.1580470 0.89361E-01    -393.2474083   1.115   1.111  40.397   3.589
  42     -393.2474083 0.32897        -392.9184368 0.94497        -393.8634039   6.287   5.867   2.887  50.229
  24     -393.8634039  3.2312        -390.6321646 0.97363        -391.6057956   8.884   7.936  28.615   5.067

 Number of TS in the path       =     48
 Number of cycles               =     39

 Elapsed time=                              2524.89
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            997750 time=        1380.70 %= 54.7
 OPTIM> # of energy+gradient+Hessian calls=      9158 time=          46.64 %=  1.8
