
 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)@comp26.ch.
                 Created on  5/28/12 at 13: 5: 7 by user: wales       

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

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

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

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

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

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -380.2155834     RMS force=    0.8848897965E-06
 OPTIM> Final energy  =    -381.3517932     RMS force=    0.9508180573E-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=    0.17980E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.44     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 2_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 1022 RMS= 1.1392 Dev= 0.09% S= 58.50 time= 19.65
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=  23.51

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1128 steps. Energy=    -385.2780020       time=       4.45
 Minus side of path:                    1001 steps. Energy=    -381.3517932       time=       4.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020  3.9599         -381.3181102 0.33683E-01     -381.3517932  23.892  21.946   1.704  85.071
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.29005E+06
 decide> The unconnected minima in the chain and their distances are:
     3       66.19     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 3_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6579.255865    
 Double-ended search iterations= 1827 RMS= 15.9043 Dev= 3.85% S= 159.68 time= 45.74
 Following    3 images are candidates for TS:    7    9   12  
 Converged to TS (number of iterations):        157
 Converged to TS (number of iterations):        171
 Converged to TS (number of iterations):        137
 DNEB run yielded 3 true transition state(s) time=  60.01
 tryconnect> Transition state with energy     -356.6901436     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -367.6241886     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -363.3826557     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.35961E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.44     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1252.392932    
 Double-ended search iterations= 953 RMS= 2.0712 Dev= 0.11% S= 58.50 time= 26.11
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):        157
 Converged to TS (number of iterations):        151
 DNEB run yielded 2 true transition state(s) time=  35.37
 isnewts> transition state is the same as number        1 energy=     -381.3181101887
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -381.3181101887
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1144 steps. Energy=    -385.2780020       time=       4.59
 Minus side of path:                    1009 steps. Energy=    -381.3517932       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020  3.9599         -381.3181102 0.33683E-01     -381.3517932  23.892  21.947   1.705  85.047
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.58010E+06
 decide> The unconnected minima in the chain and their distances are:
     3       66.19     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25791.53263    
 Double-ended search iterations= 3647 RMS= 0.3070 Dev= 4.85% S= 272.30 time= 110.18
 Following    4 images are candidates for TS:    6   11   15   18  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        161
 Converged to TS (number of iterations):        190
 Converged to TS (number of iterations):        230
 DNEB run yielded 3 true transition state(s) time=  84.52
 tryconnect> Transition state with energy     -367.8751582     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -354.7576567     ignored, amide cis-trans isomerisation detected

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -377.0591139       time=       2.52
 Minus side of path:                     982 steps. Energy=    -373.3425932       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0591139  9.2018         -367.8572918  5.4853         -373.3425932  19.161  12.214   4.118  35.208
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.12163E+07
 decide> The unconnected minima in the chain and their distances are:
     2       84.63     4     4       84.82     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25791.53263    
 Double-ended search iterations= 940 RMS= 190.6915 Dev= 3.79% S= 105.06 time= 27.32
 Following    5 images are candidates for TS:    5    9   11   15   21  
 Converged to TS (number of iterations):        142
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):        111
 Converged to TS (number of iterations):         56
 DNEB run yielded 4 true transition state(s) time=  74.40

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     964 steps. Energy=    -382.0722619       time=       2.67
 Minus side of path:                     951 steps. Energy=    -379.0863228       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0722619  3.8265         -378.2457743 0.84055         -379.0863228   9.695   8.675  31.191   4.649
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     940 steps. Energy=    -378.2527245       time=       2.85
 Minus side of path:                     967 steps. Energy=    -378.2527245       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2527245  3.6883         -374.5643870  3.6883         -378.2527245   3.398   2.941  48.216   3.007
        *NEW* (Placed in 8)                                     Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     902 steps. Energy=    -384.2312778       time=       2.65
 Minus side of path:                     941 steps. Energy=    -384.2312778       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2312778  3.6874         -380.5438479  3.6874         -384.2312778   3.399   2.941  48.204   3.008
        *NEW* (Placed in 9)                                     Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     947 steps. Energy=    -373.3416148       time=       3.14
 Minus side of path:                     956 steps. Energy=    -374.9834212       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.3416148 0.27012         -373.0714947  1.9119         -374.9834212   2.368   2.079  25.550   5.675
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2479.652341    
 Double-ended search iterations= 805 RMS= 81.3071 Dev= 0.97% S= 127.39 time= 24.54
 Following    3 images are candidates for TS:    6    9   15  
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):        136
 DNEB run yielded 3 true transition state(s) time=  33.04

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     974 steps. Energy=    -374.2113841       time=       2.05
 Minus side of path:                     984 steps. Energy=    -373.0970154       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.2113841  3.7321         -370.4792665  2.6177         -373.0970154   5.409   4.801  16.874   8.593
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1780 steps. Energy=    -375.8750552       time=       6.43
 Minus side of path:                    1081 steps. Energy=    -370.4578371       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.8750552  10.630         -365.2445956  5.2132         -370.4578371  55.891  49.317   1.727  83.964
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1254 steps. Energy=    -378.1799241       time=       3.60
 Minus side of path:                     959 steps. Energy=    -369.4955562       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.1799241  13.374         -364.8061451  4.6894         -369.4955562  20.811  18.250   2.070  70.050
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.20342E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.61    13    13       23.04     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 13_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3322.971292    
 Double-ended search iterations= 721 RMS= 14.4838 Dev= 0.10% S= 59.16 time= 14.41
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  17.24

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1404 steps. Energy=    -385.7658234       time=       4.46
 Minus side of path:                    1325 steps. Energy=    -386.5628561       time=       4.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7658234  9.6557         -376.1101360  10.453         -386.5628561  46.405  12.614  10.687  13.567
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 210 RMS= 0.5810 Dev= 1.26% S= 29.72 time= 1.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1005 steps. Energy=    -377.2292456       time=       2.17
 Minus side of path:                     990 steps. Energy=    -374.2113841       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2292456  8.6784         -368.5508917  5.6605         -374.2113841   8.974   7.805  11.440  12.674
        *NEW* (Placed in 20)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.19154E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.45    20    20       22.65     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 20_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 832 RMS= 2.4861 Dev= 0.14% S= 62.05 time= 15.65
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  10.25

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     966 steps. Energy=    -391.9814016       time=       2.16
 Minus side of path:                     990 steps. Energy=    -389.5214982       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9814016  8.0429         -383.9384742  5.5830         -389.5214982  16.136  14.734   2.480  58.461
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 20_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.4504 Dev= 1.19% S= 28.43 time= 1.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   9.23

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     999 steps. Energy=    -383.8791467       time=       2.23
 Minus side of path:                     988 steps. Energy=    -384.3039070       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8791467  2.0037         -381.8754358  2.4285         -384.3039070   9.031   6.891  25.766   5.628
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.15380E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.44    22    22       35.93    20    12       23.88     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 22_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 455 RMS= 2.0694 Dev= 0.63% S= 47.75 time= 7.19
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  12.31

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1062 steps. Energy=    -388.0059365       time=       2.56
 Minus side of path:                     986 steps. Energy=    -388.3887523       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0059365  2.6660         -385.3399041  3.0488         -388.3887523  24.015  16.275   5.577  25.998
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 20_U and 22_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      85.57150280    
 Double-ended search iterations= 350 RMS= 1.9624 Dev= 2.12% S= 37.41 time= 4.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     979 steps. Energy=    -376.8517506       time=       2.07
 Minus side of path:                    1051 steps. Energy=    -380.0273274       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.8517506 0.95481         -375.8969451  4.1304         -380.0273274  13.059  11.510   6.051  23.961
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 245 RMS= 0.5232 Dev= 1.46% S= 29.94 time= 1.96
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.32
 isnewts> transition state is the same as number       12 energy=     -368.5508917377
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1001 steps. Energy=    -374.2113841       time=       2.15
 Minus side of path:                     990 steps. Energy=    -377.2292456       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.2113841  5.6605         -368.5508917  8.6784         -377.2292456   8.974   7.806  11.431  12.685
        Known (#12)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 28 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.15807E+06
 decide> The unconnected minima in the chain and their distances are:
     2       52.49    28    28       23.79     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 28_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 780 RMS= 3.8572 Dev= 0.34% S= 55.94 time= 13.69
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   9.91

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     968 steps. Energy=    -384.9378063       time=       2.11
 Minus side of path:                     982 steps. Energy=    -385.6435693       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9378063  2.4732         -382.4645999  3.1790         -385.6435693   6.237   5.414  31.883   4.548
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 28_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.2412 Dev= 1.71% S= 27.44 time= 1.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   8.05

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1003 steps. Energy=    -386.4361309       time=       2.17
 Minus side of path:                     995 steps. Energy=    -385.7010203       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4361309  1.5927         -384.8434506 0.85757         -385.7010203   5.029   2.764  13.368  10.846
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 32 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      5 missing connections, weight=     86346.    
 decide> The unconnected minima in the chain and their distances are:
     3       15.95    26    25       27.70    30    29       28.27    22    22       28.42    28    27       24.93     1 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 26_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 140 RMS= 1.7915 Dev= 1.56% S= 18.65 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.26

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     977 steps. Energy=    -387.9204662       time=       2.20
 Minus side of path:                    1464 steps. Energy=    -390.4164351       time=       4.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9204662  2.0937         -385.8267877  4.5896         -390.4164351  40.918  38.630   1.985  73.033
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 25_U and 30_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 280 RMS= 0.6735 Dev= 0.70% S= 28.62 time= 2.84
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.57

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1659 steps. Energy=    -395.3878929       time=       5.93
 Minus side of path:                    1484 steps. Energy=    -394.3169535       time=       4.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3878929  9.5988         -385.7890776  8.5279         -394.3169535  77.251  10.432  21.997   6.592
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 22_U and 29_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 280 RMS= 0.7800 Dev= 1.97% S= 28.96 time= 2.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.70

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     976 steps. Energy=    -388.2425574       time=       2.13
 Minus side of path:                     969 steps. Energy=    -388.9290541       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2425574  2.4803         -385.7622649  3.1668         -388.9290541   6.090   5.252  32.440   4.470
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 22_U and 28_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 280 RMS= 1.7518 Dev= 1.27% S= 29.15 time= 2.66
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.28

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1033 steps. Energy=    -380.0273274       time=       2.27
 Minus side of path:                    1138 steps. Energy=    -384.5261902       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0273274 0.18787         -379.8394619  4.6867         -384.5261902  31.020  27.870   2.895  50.083
        Known (#28)                                             *NEW* (Placed in 39)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 27_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.7461 Dev= 2.38% S= 30.89 time= 1.96
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   9.23
 isnewts> transition state is the same as number       19 energy=     -384.8434506188
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     974 steps. Energy=    -386.4361309       time=       2.06
 Minus side of path:                     991 steps. Energy=    -385.7010203       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4361309  1.5927         -384.8434506 0.85757         -385.7010203   5.029   2.764  13.369  10.846
        Known (#31)                                             Known (#32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 39 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      7 missing connections, weight=     92368.    
 decide> The unconnected minima in the chain and their distances are:
     3       16.21    33    33       26.75    30    29       19.00    38    38       15.94    22    22       32.38    27    27        9.55    20    20       22.65     1 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 33_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.1219 Dev= 0.60% S= 16.49 time= 0.71
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.89

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     949 steps. Energy=    -390.4164351       time=       2.20
 Minus side of path:                     967 steps. Energy=    -389.5240203       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  2.9320         -387.4843975  2.0396         -389.5240203   6.552   5.660  23.191   6.252
        Known (#34)                                             *NEW* (Placed in 40)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 30_U and 33_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 280 RMS= 0.3742 Dev= 0.41% S= 28.32 time= 2.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   7.51

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1610 steps. Energy=    -395.3878929       time=       5.58
 Minus side of path:                     961 steps. Energy=    -387.8691290       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3878929  7.7141         -387.6738004 0.19533         -387.8691290  48.568  47.568   2.211  65.582
        Known (#35)                                             *NEW* (Placed in 41)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 29_U and 38_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 175 RMS= 0.7974 Dev= 0.77% S= 19.20 time= 1.08
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.49
 isnewts> transition state is the same as number       22 energy=     -385.7622648894
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     983 steps. Energy=    -388.2425574       time=       2.28
 Minus side of path:                     936 steps. Energy=    -388.9290541       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2425574  2.4803         -385.7622649  3.1668         -388.9290541   6.091   5.254  32.579   4.451
        Known (#37)                                             Known (#38)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 22_U and 38_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2579 Dev= 0.71% S= 16.22 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     970 steps. Energy=    -388.7522709       time=       2.15
 Minus side of path:                     969 steps. Energy=    -387.7968524       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7522709  2.6299         -386.1223899  1.6745         -387.7968524  10.031   7.131  23.833   6.084
        *NEW* (Placed in 42)                                    *NEW* (Placed in 43)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 22_U and 27_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      146.3563092    
 Double-ended search iterations= 324 RMS= 4.3150 Dev= 0.87% S= 34.41 time= 3.46
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   8.38
 isnewts> transition state is the same as number       23 energy=     -379.8394618901
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1143 steps. Energy=    -384.5261902       time=       2.77
 Minus side of path:                    1015 steps. Energy=    -380.0273274       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5261902  4.6867         -379.8394619 0.18787         -380.0273274  31.019  27.869   2.899  50.021
        Known (#39)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_U and 27_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3636 Dev= 0.08% S= 9.85 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     995 steps. Energy=    -377.2418104       time=       2.14
 Minus side of path:                    1003 steps. Energy=    -376.8517506       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2418104  2.0213         -375.2204708  1.6313         -376.8517506  10.127   9.095  18.919   7.664
        *NEW* (Placed in 44)                                    Known (#27)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 20_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.2074 Dev= 2.96% S= 34.22 time= 20.84
 Following    3 images are candidates for TS:    3   13   21  
 Converged to TS (number of iterations):         40
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  23.97

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1014 steps. Energy=    -381.8539567       time=       2.18
 Minus side of path:                    1013 steps. Energy=    -381.1466521       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8539567  3.1794         -378.6745126  2.4721         -381.1466521   6.431   5.673  32.751   4.427
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     967 steps. Energy=    -377.2418104       time=       2.02
 Minus side of path:                    1025 steps. Energy=    -380.8345840       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2418104  1.0315         -376.2103243  4.6243         -380.8345840  14.414  11.998   4.587  31.611
        Known (#44)                                             *NEW* (Placed in 47)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 47 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      8 missing connections, weight=     56626.    
 decide> The unconnected minima in the chain and their distances are:
     3       16.31    25    25       17.99    41    41       16.46    30    29       19.41    37    38       12.52    43    42       28.63    28    47       20.90    46    45        5.28     1 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 25_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.8071 Dev= 1.08% S= 17.00 time= 0.72
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1411 steps. Energy=    -389.5240203       time=       4.44
 Minus side of path:                     953 steps. Energy=    -385.2780020       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  4.4022         -385.1218190 0.15618         -385.2780020  33.712  31.907   1.812  80.022
        Known (#40)                                             Known (#3)
 Unconnected minimum 40 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 25_U and 41_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 175 RMS= 0.2885 Dev= 1.04% S= 19.36 time= 1.13
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.17

 tryconnect> 140-iteration DNEB run for minima 30_U and 41_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.2609 Dev= 0.57% S= 16.67 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     976 steps. Energy=    -388.0055365       time=       2.16
 Minus side of path:                    1001 steps. Energy=    -385.6435693       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0055365  3.9637         -384.0418612  1.6017         -385.6435693  18.559  15.297   1.969  73.633
        *NEW* (Placed in 48)                                    Known (#30)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 29_U and 37_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 185 RMS= 16.4910 Dev= 28.40% S= 46.56 time= 1.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.32

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     996 steps. Energy=    -384.9378063       time=       2.25
 Minus side of path:                     954 steps. Energy=    -384.7813455       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9378063 0.15919         -384.7786178 0.27277E-02     -384.7813455   3.691   3.660   1.818  79.751
        Known (#29)                                             *NEW* (Placed in 49)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 38_U and 43_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.3071 Dev= 0.66% S= 12.55 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1018 steps. Energy=    -387.7968524       time=       2.29
 Minus side of path:                     980 steps. Energy=    -388.9290541       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7968524  1.5207         -386.2761714  2.6529         -388.9290541  14.010  12.519   2.194  66.100
        Known (#43)                                             Known (#38)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 28_U and 42_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 284 RMS= 2.1573 Dev= 1.20% S= 29.47 time= 2.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.86

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     926 steps. Energy=    -389.6045261       time=       2.01
 Minus side of path:                     936 steps. Energy=    -390.4046413       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6045261 0.82163         -388.7828915  1.6217         -390.4046413   4.774   2.480  16.921   8.569
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 46_U and 47_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 2.3574 Dev= 0.93% S= 27.81 time= 1.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1197 steps. Energy=    -383.8786884       time=       3.15
 Minus side of path:                    1088 steps. Energy=    -381.9314809       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8786884  10.135         -373.7436922  8.1878         -381.9314809  32.301  18.560   3.652  39.708
        *NEW* (Placed in 52)                                    *NEW* (Placed in 53)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 45_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3304 Dev= 1.28% S= 5.69 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   8.84

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1046 steps. Energy=    -380.2155834       time=       2.51
 Minus side of path:                    1019 steps. Energy=    -380.1934631       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2155834 0.42575         -379.7898383 0.40362         -380.1934631  31.387  29.159   1.945  74.536
        Known (#1)                                              *NEW* (Placed in 54)
 Unconnected minimum 54 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 54 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      6 missing connections, weight=     52168.    
 decide> The unconnected minima in the chain and their distances are:
    33       19.99    41    41        8.98    48    49       16.69    38    43       30.44    28    47       21.84    45    46        5.69     1 
 

 tryconnect> 175-iteration DNEB run for minima 33_F and 41_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 3.0175 Dev= 1.69% S= 21.90 time= 1.11
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     980 steps. Energy=    -388.7042720       time=       2.20
 Minus side of path:                     971 steps. Energy=    -389.4464227       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7042720  2.4595         -386.2447282  3.2017         -389.4464227   6.530   5.771  30.964   4.683
        *NEW* (Placed in 55)                                    *NEW* (Placed in 56)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 41_U and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1296 Dev= 0.36% S= 9.02 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     958 steps. Energy=    -387.8614310       time=       2.12
 Minus side of path:                     930 steps. Energy=    -388.0055365       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8614310 0.39798E-01     -387.8216325 0.18390         -388.0055365   4.643   4.303   2.864  50.625
        *NEW* (Placed in 57)                                    Known (#48)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 38_U and 49_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 175 RMS= 0.6504 Dev= 1.04% S= 16.90 time= 1.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.14
 isnewts> transition state is the same as number       22 energy=     -385.7622648895
 tryconnect> Will not repeat search for TS      1 same as TS     22

 tryconnect> 315-iteration DNEB run for minima 28_U and 43_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 315 RMS= 0.5435 Dev= 1.23% S= 31.33 time= 3.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.93

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     944 steps. Energy=    -389.6045261       time=       2.07
 Minus side of path:                     944 steps. Energy=    -388.5479729       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6045261  2.6695         -386.9350245  1.6129         -388.5479729  10.032   6.693  29.102   4.983
        Known (#50)                                             *NEW* (Placed in 58)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 45_U and 47_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 0.7890 Dev= 1.45% S= 28.17 time= 1.43
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.42

 tryconnect> 70-iteration DNEB run for minima 1_S and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1809 Dev= 0.48% S= 6.06 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1018 steps. Energy=    -381.1466521       time=       2.21
 Minus side of path:                    1011 steps. Energy=    -380.2155834       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1466521  2.9460         -378.2006972  2.0149         -380.2155834   6.491   5.689  23.560   6.155
        Known (#46)                                             Known (#1)
 Unconnected minimum 46 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 58 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      9 missing connections, weight=     54326.    
 decide> The unconnected minima in the chain and their distances are:
    33        7.93    25    26       11.59    56    55       15.32    41    41        5.95    57    49       16.99    37    42       31.29    53    53       13.38    47    44        1.50    20    20       21.92    45 
 

 tryconnect> 70-iteration DNEB run for minima 25_U and 33_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.8931 Dev= 0.34% S= 8.43 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     975 steps. Energy=    -387.9204662       time=       2.19
 Minus side of path:                     951 steps. Energy=    -388.6140967       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9204662  2.4804         -385.4400437  3.1741         -388.6140967   6.501   5.627  31.869   4.550
        Known (#33)                                             *NEW* (Placed in 59)
 Unconnected minimum 59 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 26_U and 56_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.8626 Dev= 2.27% S= 11.85 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     969 steps. Energy=    -388.3887523       time=       2.20
 Minus side of path:                    1614 steps. Energy=    -395.3878929       time=       5.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3887523 0.11577         -388.2729792  7.1149         -395.3878929  42.706  34.979   2.052  70.657
        Known (#26)                                             Known (#35)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 41_U and 55_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.4597 Dev= 0.36% S= 15.80 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.27
 isnewts> transition state is the same as number       40 energy=     -386.2447281874
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     994 steps. Energy=    -388.7042720       time=       2.26
 Minus side of path:                     993 steps. Energy=    -389.4464227       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7042720  2.4595         -386.2447282  3.2017         -389.4464227   6.530   5.771  30.839   4.702
        Known (#55)                                             Known (#56)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 41_U and 57_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1140 Dev= 0.01% S= 5.95 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     965 steps. Energy=    -387.9098723       time=       2.13
 Minus side of path:                     903 steps. Energy=    -387.8691290       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9098723 0.48204E-01     -387.8616680 0.74609E-02     -387.8691290   1.130   1.127   4.276  33.911
        *NEW* (Placed in 60)                                    Known (#41)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 37_U and 49_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 175 RMS= 0.3690 Dev= 1.24% S= 17.02 time= 1.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     955 steps. Energy=    -384.7813455       time=       2.06
 Minus side of path:                    1025 steps. Energy=    -388.2425574       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7813455 0.83160E-01     -384.6981859  3.5444         -388.2425574  17.830  16.997   2.094  69.229
        Known (#49)                                             Known (#37)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 42_U and 53_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 315 RMS= 0.3130 Dev= 0.64% S= 32.28 time= 3.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.16

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     947 steps. Energy=    -389.5032389       time=       2.08
 Minus side of path:                     960 steps. Energy=    -388.4474914       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5032389  2.6684         -386.8348651  1.6126         -388.4474914  10.039   6.690  29.125   4.978
        *NEW* (Placed in 61)                                    *NEW* (Placed in 62)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 47_U and 53_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2712 Dev= 0.21% S= 13.70 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     985 steps. Energy=    -380.8345840       time=       2.09
 Minus side of path:                     976 steps. Energy=    -380.2873661       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8345840  1.4430         -379.3916230 0.89574         -380.2873661   4.714   2.898  10.136  14.306
        Known (#47)                                             *NEW* (Placed in 63)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_U and 44_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0146 Dev= 0.18% S= 1.50 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     987 steps. Energy=    -377.2418104       time=       2.10
 Minus side of path:                     975 steps. Energy=    -377.2292456       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2418104 0.41390E-01     -377.2004206 0.28825E-01     -377.2292456   1.502   1.498   2.301  63.029
        Known (#44)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 20_U and 45_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.7469 Dev= 1.23% S= 27.62 time= 1.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   8.93
 isnewts> transition state is the same as number       14 energy=     -381.8754358366
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 52 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     997 steps. Energy=    -383.8791467       time=       2.20
 Minus side of path:                    1010 steps. Energy=    -384.3039070       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8791467  2.0037         -381.8754358  2.4285         -384.3039070   9.036   6.894  25.223   5.749
        Known (#23)                                             Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 63 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      6 missing connections, weight=     42895.    
 decide> The unconnected minima in the chain and their distances are:
    59        5.11    25    60        6.55    57    42        3.08    22    22       31.35    53    53       12.27    63    63       21.40    46 
 

 tryconnect> 70-iteration DNEB run for minima 25_U and 59_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.1347 Dev= 2.85% S= 5.49 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     963 steps. Energy=    -388.0059365       time=       2.15
 Minus side of path:                     902 steps. Energy=    -387.3122449       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0059365 0.70714         -387.2987991 0.13446E-01     -387.3122449   9.170   9.152   3.707  39.120
        Known (#25)                                             *NEW* (Placed in 64)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 57_U and 60_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0432 Dev= 0.15% S= 6.56 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     955 steps. Energy=    -387.8614310       time=       2.08
 Minus side of path:                     963 steps. Energy=    -387.9098723       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8614310 0.17288E-01     -387.8441425 0.65730E-01     -387.9098723   6.588   6.554   1.973  73.485
        Known (#57)                                             Known (#60)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 22_U and 42_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.2447 Dev= 1.24% S= 3.26 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     955 steps. Energy=    -389.4920391       time=       2.05
 Minus side of path:                     970 steps. Energy=    -388.7522709       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4920391  1.5929         -387.8991264 0.85314         -388.7522709   4.903   2.552  14.074  10.303
        *NEW* (Placed in 65)                                    Known (#42)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 22_U and 53_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 315 RMS= 0.3021 Dev= 0.27% S= 32.33 time= 3.36
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.15

 tryconnect> 105-iteration DNEB run for minima 53_U and 63_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.9089 Dev= 1.44% S= 12.48 time= 0.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.86

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                     981 steps. Energy=    -380.2873661       time=       2.08
 Minus side of path:                    1665 steps. Energy=    -383.8791467       time=       5.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2873661  2.3813         -377.9060404  5.9731         -383.8791467  34.951  31.495   2.186  66.319
        Known (#63)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 46_S and 63_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.9192 Dev= 1.63% S= 28.32 time= 1.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   6.81

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1093 steps. Energy=    -381.9314809       time=       2.52
 Minus side of path:                    1204 steps. Energy=    -383.8786884       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9314809  8.1435         -373.7879803  10.091         -383.8786884  32.858  18.593   3.652  39.704
        Known (#53)                                             Known (#52)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 65 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      3 missing connections, weight=     33352.    
 decide> The unconnected minima in the chain and their distances are:
    59        5.11    25    65       28.21    28    20       21.99    46 
 

 tryconnect> 385-iteration DNEB run for minima 25_U and 59_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 385 RMS= 0.0585 Dev= 3.31% S= 7.33 time= 5.38
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                     943 steps. Energy=    -388.6140967       time=       2.07
 Minus side of path:                     941 steps. Energy=    -387.8118434       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6140967  5.5689         -383.0452333  4.7666         -387.8118434   8.042   6.919  20.213   7.174
        Known (#59)                                             *NEW* (Placed in 66)
 Unconnected minimum 66 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 28_U and 65_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      104.0126965    
 Double-ended search iterations= 280 RMS= 1.9106 Dev= 2.87% S= 28.83 time= 2.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   7.99
 isnewts> transition state is the same as number       23 energy=     -379.8394618901
 tryconnect> Will not repeat search for TS      1 same as TS     23

 tryconnect> 210-iteration DNEB run for minima 20_U and 46_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 0.9021 Dev= 0.49% S= 28.01 time= 1.45
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.34
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 66 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      3 missing connections, weight=     44600.    
 decide> The unconnected minima in the chain and their distances are:
    59        5.11    25    65       32.14    27    47       22.24     1 
 

 tryconnect> 735-iteration DNEB run for minima 25_U and 59_F using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 735 RMS= 0.2170 Dev= 3.50% S= 8.98 time= 19.55
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.16

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     958 steps. Energy=    -387.8118434       time=       2.13
 Minus side of path:                    1443 steps. Energy=    -395.2300778       time=       4.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8118434  2.0051         -385.8067167  9.4234         -395.2300778  36.670  29.048   1.982  73.171
        Known (#66)                                             *NEW* (Placed in 67)
 Unconnected minimum 67 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 27_U and 65_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 332 RMS= 2.2752 Dev= 2.02% S= 33.34 time= 3.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.47
 isnewts> transition state is the same as number       16 energy=     -375.8969451494
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 60 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     987 steps. Energy=    -376.8517506       time=       2.09
 Minus side of path:                    1058 steps. Energy=    -380.0273274       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.8517506 0.95481         -375.8969451  4.1304         -380.0273274  13.058  11.510   6.050  23.967
        Known (#27)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 47_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 1.2450 Dev= 1.30% S= 28.79 time= 1.42
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  15.97
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 67 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      3 missing connections, weight=     45619.    
 decide> The unconnected minima in the chain and their distances are:
    66        8.95    25    65       32.34    63    13       22.30    45 
 

 tryconnect> 70-iteration DNEB run for minima 25_U and 66_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7160 Dev= 1.52% S= 9.69 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                     950 steps. Energy=    -387.7747194       time=       2.10
 Minus side of path:                    1480 steps. Energy=    -393.7870262       time=       4.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7747194  3.0541         -384.7206295  9.0664         -393.7870262  41.947  37.659   2.125  68.245
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 63_U and 65_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 336 RMS= 2.2198 Dev= 0.22% S= 33.07 time= 3.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   8.23
 isnewts> transition state is the same as number       37 energy=     -388.7828915481
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 62 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     928 steps. Energy=    -390.4046413       time=       2.01
 Minus side of path:                     960 steps. Energy=    -389.6045261       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4046413  1.6217         -388.7828915 0.82163         -389.6045261   4.774   2.480  16.925   8.567
        Known (#51)                                             Known (#50)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 13_U and 45_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 210 RMS= 0.5349 Dev= 0.91% S= 28.74 time= 1.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.82
 isnewts> transition state is the same as number       12 energy=     -368.5508917377
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 69 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      6 missing connections, weight=     46023.    
 decide> The unconnected minima in the chain and their distances are:
    66        1.41    68    68        9.23    25    65        1.38    22    22       14.93    51    51       31.34    28    44       22.32    45 
 

 tryconnect> 70-iteration DNEB run for minima 66_F and 68_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0122 Dev= 0.48% S= 1.41 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                     924 steps. Energy=    -387.8118434       time=       2.01
 Minus side of path:                     947 steps. Energy=    -387.7747194       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8118434 0.57254E-01     -387.7545893 0.20130E-01     -387.7747194   1.418   1.413   4.257  34.062
        Known (#66)                                             Known (#68)
 Unconnected minimum 68 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 25_U and 68_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4847 Dev= 2.50% S= 10.02 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.86

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                     951 steps. Energy=    -388.0059365       time=       2.11
 Minus side of path:                     942 steps. Energy=    -388.8440589       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0059365  2.4274         -385.5784911  3.2656         -388.8440589   5.900   5.078  30.897   4.693
        Known (#25)                                             *NEW* (Placed in 70)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 22_U and 65_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0105 Dev= 0.20% S= 1.38 time= 0.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.16

 tryconnect> 140-iteration DNEB run for minima 22_U and 51_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.0422 Dev= 0.21% S= 14.94 time= 0.69
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.17

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                     943 steps. Energy=    -389.5214982       time=       2.00
 Minus side of path:                     960 steps. Energy=    -390.4046413       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5214982 0.17123E-02     -389.5197858 0.88486         -390.4046413  14.957  14.931   1.975  73.422
        Known (#22)                                             Known (#51)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 28_U and 51_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 365 RMS= 5.0364 Dev= 5.23% S= 32.03 time= 3.91
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   7.88
 isnewts> transition state is the same as number       23 energy=     -379.8394618901
 tryconnect> Will not repeat search for TS      1 same as TS     23

 tryconnect> 210-iteration DNEB run for minima 44_U and 45_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 210 RMS= 1.6523 Dev= 2.29% S= 27.55 time= 1.45
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.01
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 70 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      4 missing connections, weight=     43361.    
 decide> The unconnected minima in the chain and their distances are:
    59        7.26    70    65        1.38    22    50       31.65    28    44       22.43    46 
 

 tryconnect> 70-iteration DNEB run for minima 59_F and 70_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.1671 Dev= 2.06% S= 7.81 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.12

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                     934 steps. Energy=    -389.3763004       time=       2.03
 Minus side of path:                     982 steps. Energy=    -388.6140967       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3763004  3.2730         -386.1032767  2.5108         -388.6140967   6.007   5.345  37.495   3.867
        *NEW* (Placed in 71)                                    Known (#59)
 Unconnected minimum 71 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 22_U and 65_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.0099 Dev= 0.69% S= 1.38 time= 0.38
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):        244
 DNEB run yielded 1 true transition state(s) time=  20.31

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                     956 steps. Energy=    -389.4920391       time=       2.05
 Minus side of path:                     973 steps. Energy=    -389.5214982       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4920391 0.22903E-03     -389.4918100 0.29688E-01     -389.5214982   1.382   1.381   2.525  57.435
        Known (#65)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 28_U and 50_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 315 RMS= 1.8503 Dev= 1.53% S= 32.26 time= 3.42
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.19
 isnewts> transition state is the same as number       37 energy=     -388.7828915481
 tryconnect> Will not repeat search for TS      1 same as TS     37

 tryconnect> 210-iteration DNEB run for minima 44_U and 46_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 210 RMS= 0.6647 Dev= 3.09% S= 27.98 time= 1.45
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 71 minima and 67 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      4 missing connections, weight=     43315.    
 decide> The unconnected minima in the chain and their distances are:
    71        4.75    70    58        0.92    62    61       31.70    28    63       22.47    45 
 

 tryconnect> 70-iteration DNEB run for minima 70_U and 71_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.7130 Dev= 2.12% S= 5.09 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        239
 DNEB run yielded 1 true transition state(s) time=  18.98

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                     922 steps. Energy=    -388.8440589       time=       2.00
 Minus side of path:                    1168 steps. Energy=    -394.9544925       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8440589 0.21004         -388.6340197  6.3205         -394.9544925  39.261  38.675   2.158  67.185
        Known (#70)                                             *NEW* (Placed in 72)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 58_U and 62_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0888 Dev= 0.70% S= 0.92 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.76

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                     892 steps. Energy=    -388.5479729       time=       1.88
 Minus side of path:                     874 steps. Energy=    -388.4474914       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5479729 0.11665         -388.4313233 0.16168E-01     -388.4474914   0.920   0.917  37.263   3.891
        Known (#58)                                             Known (#62)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 28_U and 61_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 315 RMS= 2.1849 Dev= 2.08% S= 32.37 time= 3.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.34
 isnewts> transition state is the same as number       37 energy=     -388.7828915481
 tryconnect> Will not repeat search for TS      1 same as TS     37

 tryconnect> 210-iteration DNEB run for minima 45_S and 63_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 2.1005 Dev= 1.87% S= 28.65 time= 1.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   8.27

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                     999 steps. Energy=    -384.8537239       time=       2.17
 Minus side of path:                     985 steps. Energy=    -383.8786884       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8537239  2.7579         -382.0958406  1.7828         -383.8786884  10.387   6.701  28.601   5.070
        *NEW* (Placed in 73)                                    Known (#52)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 73 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      3 missing connections, weight=     44760.    
 decide> The unconnected minima in the chain and their distances are:
    71        4.75    70    58       32.08    28    28       22.59    46 
 

 tryconnect> 350-iteration DNEB run for minima 70_U and 71_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 350 RMS= 0.1895 Dev= 2.91% S= 7.46 time= 4.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                     955 steps. Energy=    -388.5017260       time=       2.12
 Minus side of path:                     983 steps. Energy=    -389.5457561       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5017260  1.7453         -386.7564378  2.7893         -389.5457561  16.367  15.051  20.664   7.017
        *NEW* (Placed in 74)                                    *NEW* (Placed in 75)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 28_U and 58_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 326 RMS= 3.8969 Dev= 1.73% S= 33.41 time= 3.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.35
 isnewts> transition state is the same as number       42 energy=     -386.9350245217
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 72 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     966 steps. Energy=    -388.5479729       time=       2.14
 Minus side of path:                     954 steps. Energy=    -389.6045261       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5479729  1.6129         -386.9350245  2.6695         -389.6045261  10.032   6.693  29.092   4.984
        Known (#58)                                             Known (#50)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 28_U and 46_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 1.2163 Dev= 0.64% S= 25.84 time= 1.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=   9.03

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                    1064 steps. Energy=    -381.3502536       time=       2.39
 Minus side of path:                    1141 steps. Energy=    -383.6299552       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3502536 0.53181E-01     -381.2970722  2.3329         -383.6299552  31.428  29.420   1.988  72.928
        *NEW* (Placed in 76)                                    *NEW* (Placed in 77)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 77 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      5 missing connections, weight=     37047.    
 decide> The unconnected minima in the chain and their distances are:
    68        5.35    74    75        5.42    70    65       31.23    53    52       13.70    77    76       15.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 68_F and 74_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3980 Dev= 0.41% S= 5.80 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.36
 isnewts> transition state is the same as number       63 energy=     -387.7545892557
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 74 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     933 steps. Energy=    -387.7747194       time=       2.04
 Minus side of path:                     912 steps. Energy=    -387.8118434       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7747194 0.20130E-01     -387.7545893 0.57254E-01     -387.8118434   1.418   1.413   4.254  34.084
        Known (#68)                                             Known (#66)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 70_U and 75_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3319 Dev= 0.85% S= 5.79 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.51
 isnewts> transition state is the same as number       68 energy=     -388.6340196543
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 75 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1168 steps. Energy=    -394.9544925       time=       3.10
 Minus side of path:                     912 steps. Energy=    -388.8440589       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9544925  6.3205         -388.6340197 0.21004         -388.8440589  39.261  38.674   2.159  67.173
        Known (#72)                                             Known (#70)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 53_U and 65_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 315 RMS= 0.2124 Dev= 0.81% S= 32.38 time= 3.34
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        205
 DNEB run yielded 1 true transition state(s) time=  14.64

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                    1086 steps. Energy=    -386.2767428       time=       2.67
 Minus side of path:                     977 steps. Energy=    -389.0238812       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2767428 0.86905         -385.4076892  3.6162         -389.0238812  19.295  17.406   3.640  39.833
        *NEW* (Placed in 78)                                    *NEW* (Placed in 79)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 52_U and 77_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1567 Dev= 0.82% S= 14.06 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                     973 steps. Energy=    -383.6299552       time=       2.06
 Minus side of path:                    1039 steps. Energy=    -383.6796959       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6299552  1.7844         -381.8455500  1.8341         -383.6796959  11.506  10.435   2.313  62.701
        Known (#77)                                             *NEW* (Placed in 80)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 76_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2575 Dev= 0.50% S= 16.40 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                    1090 steps. Energy=    -381.3502536       time=       2.49
 Minus side of path:                    1204 steps. Energy=    -383.4402391       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3502536  1.5698         -379.7804225  3.6598         -383.4402391  31.309  28.674   2.993  48.439
        Known (#76)                                             *NEW* (Placed in 81)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 81 minima and 78 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      3 missing connections, weight=     32395.    
 decide> The unconnected minima in the chain and their distances are:
    71        4.75    70    58       30.62    80    81       14.99    54 
 

 tryconnect> 700-iteration DNEB run for minima 70_U and 71_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 700 RMS= 0.2050 Dev= 4.94% S= 6.90 time= 17.75
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                     969 steps. Energy=    -389.3763004       time=       2.16
 Minus side of path:                     986 steps. Energy=    -388.5017260       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3763004  5.6847         -383.6915697  4.8102         -388.5017260  10.685   9.018  23.255   6.235
        Known (#71)                                             Known (#74)
 Unconnected minimum 74 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 58_U and 80_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 315 RMS= 0.4805 Dev= 0.94% S= 32.60 time= 3.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   7.39

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                     999 steps. Energy=    -383.6796959       time=       2.16
 Minus side of path:                    1022 steps. Energy=    -383.6299552       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6796959  1.8239         -381.8557696  1.7742         -383.6299552  12.033  10.439   2.306  62.889
        Known (#80)                                             Known (#77)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 54_S and 81_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3732 Dev= 0.29% S= 15.79 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 81 ...
 Plus  side of path:                    1029 steps. Energy=    -381.8415109       time=       2.23
 Minus side of path:                    1027 steps. Energy=    -379.8939722       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8415109  2.5396         -379.3018800 0.59209         -379.8939722  21.403  20.850   2.549  56.879
        *NEW* (Placed in 82)                                    *NEW* (Placed in 83)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 83 minima and 81 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     37 steps with      4 missing connections, weight=     30365.    
 decide> The unconnected minima in the chain and their distances are:
    75        5.42    70    62       30.65    80    81       10.07    82    83        6.15    54 
 

 tryconnect> 420-iteration DNEB run for minima 70_U and 75_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 420 RMS= 0.0135 Dev= 1.13% S= 7.00 time= 6.49
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 82 ...
 Plus  side of path:                     962 steps. Energy=    -388.8440589       time=       2.15
 Minus side of path:                     961 steps. Energy=    -389.5457561       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8440589  2.3552         -386.4888385  3.0569         -389.5457561   5.863   5.419  34.077   4.255
        Known (#70)                                             Known (#75)
 Unconnected minimum 70 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 62_F and 80_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 315 RMS= 0.7756 Dev= 1.15% S= 32.66 time= 3.44
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   6.88
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 83 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -383.6796959       time=       2.14
 Minus side of path:                    1009 steps. Energy=    -383.6299552       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6796959  1.8239         -381.8557696  1.7742         -383.6299552  12.033  10.439   2.309  62.793
        Known (#80)                                             Known (#77)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 81_U and 82_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.6886 Dev= 1.63% S= 10.51 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.07

 >>>>>  Path run for ts 84 ...
 Plus  side of path:                    1130 steps. Energy=    -383.4402391       time=       2.65
 Minus side of path:                     979 steps. Energy=    -382.7309199       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4402391 0.72633         -382.7139099 0.17010E-01     -382.7309199  23.995  23.802   1.845  78.604
        Known (#81)                                             *NEW* (Placed in 84)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 54_S and 83_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.1293 Dev= 0.31% S= 6.17 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 85 ...
 Plus  side of path:                    1022 steps. Energy=    -379.8939722       time=       2.16
 Minus side of path:                     993 steps. Energy=    -380.1934631       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8939722 0.18046         -379.7135094 0.47995         -380.1934631   7.116   6.148   1.846  78.560
        Known (#83)                                             Known (#54)
 Unconnected minimum 83 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 84 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      2 missing connections, weight=     32452.    
 decide> The unconnected minima in the chain and their distances are:
    51       31.21    80    81       10.07    82 
 

 tryconnect> 315-iteration DNEB run for minima 51_F and 80_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 315 RMS= 0.5041 Dev= 0.83% S= 33.51 time= 3.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.77
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Will not repeat search for TS      1 same as TS     80

 tryconnect> 805-iteration DNEB run for minima 81_U and 82_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1070 Dev= 5.38% S= 14.33 time= 20.33
 Following    2 images are candidates for TS:   12   21  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   7.94

 >>>>>  Path run for ts 86 ...
 Plus  side of path:                    1023 steps. Energy=    -383.4402391       time=       2.20
 Minus side of path:                    1033 steps. Energy=    -387.6055503       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4402391  2.8799         -380.5603749  7.0452         -387.6055503  18.514  17.038   7.686  18.867
        Known (#81)                                             *NEW* (Placed in 85)
 Connection established between members of the U set.

 >>>>>  Path run for ts 87 ...
 Plus  side of path:                    1000 steps. Energy=    -381.8415109       time=       2.12
 Minus side of path:                     996 steps. Energy=    -382.7213547       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8415109  2.3710         -379.4704772  3.2509         -382.7213547   6.050   5.268  34.195   4.240
        Known (#82)                                             *NEW* (Placed in 86)
 Unconnected minimum 86 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 86 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      2 missing connections, weight=     32560.    
 decide> The unconnected minima in the chain and their distances are:
    50       31.24    80    81       12.77    86 
 

 tryconnect> 315-iteration DNEB run for minima 50_F and 80_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      89.85007793    
 Double-ended search iterations= 315 RMS= 1.5511 Dev= 0.93% S= 32.99 time= 3.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   6.21
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Will not repeat search for TS      1 same as TS     80

 tryconnect> 105-iteration DNEB run for minima 81_U and 86_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.8870 Dev= 0.73% S= 13.17 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 88 ...
 Plus  side of path:                     998 steps. Energy=    -382.7393184       time=       2.10
 Minus side of path:                    1005 steps. Energy=    -383.4402391       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7393184  2.0697         -380.6695999  2.7706         -383.4402391  10.005   9.104  20.585   7.044
        *NEW* (Placed in 87)                                    Known (#81)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 87 minima and 88 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     40 steps with      2 missing connections, weight=     30996.    
 decide> The unconnected minima in the chain and their distances are:
    61       31.26    80    87        7.66    86 
 

 tryconnect> 315-iteration DNEB run for minima 61_F and 80_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      67.04751154    
 Double-ended search iterations= 327 RMS= 1.7412 Dev= 2.10% S= 33.04 time= 3.59
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   7.08
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Will not repeat search for TS      1 same as TS     80

 tryconnect> 70-iteration DNEB run for minima 86_S and 87_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.2665 Dev= 2.25% S= 7.86 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 89 ...
 Plus  side of path:                    1138 steps. Energy=    -382.7393184       time=       2.68
 Minus side of path:                     958 steps. Energy=    -382.0264831       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7393184 0.72967         -382.0096482 0.16835E-01     -382.0264831  24.571  24.356   1.998  72.575
        Known (#87)                                             *NEW* (Placed in 88)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 88 minima and 89 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      3 missing connections, weight=     32598.    
 decide> The unconnected minima in the chain and their distances are:
    43       31.44    53    52        9.12    80    87        9.11    82 
 

 tryconnect> 315-iteration DNEB run for minima 43_F and 53_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 315 RMS= 0.2884 Dev= 0.15% S= 32.40 time= 3.33
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        166
 DNEB run yielded 1 true transition state(s) time=  13.81

 >>>>>  Path run for ts 90 ...
 Plus  side of path:                     993 steps. Energy=    -389.2061646       time=       2.17
 Minus side of path:                     986 steps. Energy=    -389.4447504       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2061646  2.7776         -386.4285219  3.0162         -389.4447504   7.375   6.864   2.761  52.519
        *NEW* (Placed in 89)                                    *NEW* (Placed in 90)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 52_U and 80_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4728 Dev= 0.05% S= 9.42 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 91 ...
 Plus  side of path:                     969 steps. Energy=    -383.8786884       time=       2.04
 Minus side of path:                    1002 steps. Energy=    -383.6796959       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8786884  2.1141         -381.7646231  1.9151         -383.6796959  10.264   9.120  15.798   9.178
        Known (#52)                                             Known (#80)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 82_S and 87_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.6705 Dev= 1.05% S= 9.48 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.03
 isnewts> transition state is the same as number       87 energy=     -379.4704771526
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 92 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1002 steps. Energy=    -381.8415109       time=       2.12
 Minus side of path:                    1003 steps. Energy=    -382.7213547       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8415109  2.3710         -379.4704772  3.2509         -382.7213547   6.051   5.268  34.153   4.246
        Known (#82)                                             Known (#86)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 90 minima and 92 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     40 steps with      2 missing connections, weight=     35084.    
 decide> The unconnected minima in the chain and their distances are:
    58       32.45    53    87        7.66    86 
 

 tryconnect> 315-iteration DNEB run for minima 53_U and 58_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 315 RMS= 0.2530 Dev= 0.78% S= 33.50 time= 3.41
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        172
 DNEB run yielded 1 true transition state(s) time=  14.24
 isnewts> transition state is the same as number       90 energy=     -386.4285219232
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 93 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     987 steps. Energy=    -389.2061646       time=       2.14
 Minus side of path:                     981 steps. Energy=    -389.4447504       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2061646  2.7776         -386.4285219  3.0162         -389.4447504   7.375   6.864   2.760  52.528
        Known (#89)                                             Known (#90)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 86_S and 87_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 595 RMS= 0.0459 Dev= 4.12% S= 9.59 time= 11.05
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 94 ...
 Plus  side of path:                    1004 steps. Energy=    -381.7564870       time=       2.17
 Minus side of path:                    1048 steps. Energy=    -387.9705212       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7564870  3.7601         -377.9963989  9.9741         -387.9705212  17.223   9.372  11.074  13.094
        *NEW* (Placed in 91)                                    *NEW* (Placed in 92)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 92 minima and 94 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      2 missing connections, weight=     35662.    
 decide> The unconnected minima in the chain and their distances are:
    62       32.49    53    87        7.66    86 
 

 tryconnect> 315-iteration DNEB run for minima 53_U and 62_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 315 RMS= 0.6260 Dev= 0.21% S= 33.30 time= 3.42
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        248
 DNEB run yielded 1 true transition state(s) time=  19.93
 isnewts> transition state is the same as number       90 energy=     -386.4285219232
 tryconnect> Will not repeat search for TS      1 same as TS     90

 tryconnect> 805-iteration DNEB run for minima 86_S and 87_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.1004 Dev= 7.50% S= 12.08 time= 20.22
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   6.27
 isnewts> transition state is the same as number       94 energy=     -377.9963989210
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 95 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1015 steps. Energy=    -381.7564870       time=       2.21
 Minus side of path:                    1052 steps. Energy=    -387.9705212       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7564870  3.7601         -377.9963989  9.9741         -387.9705212  17.223   9.374  11.021  13.157
        Known (#91)                                             Known (#92)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 92 minima and 95 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     45 steps with      3 missing connections, weight=     38382.    
 decide> The unconnected minima in the chain and their distances are:
    62       32.13    28    63       12.27    53    87        9.11    82 
 

 tryconnect> 315-iteration DNEB run for minima 28_U and 62_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 497 RMS= 0.9595 Dev= 0.18% S= 32.85 time= 5.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   8.27
 isnewts> transition state is the same as number       42 energy=     -386.9350245222
 tryconnect> Will not repeat search for TS      1 same as TS     42

 tryconnect> 805-iteration DNEB run for minima 53_U and 63_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0290 Dev= 4.62% S= 16.93 time= 21.00
 Following    2 images are candidates for TS:   12   19  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  12.07
 isnewts> transition state is the same as number       14 energy=     -381.8754358366
 tryconnect> Will not repeat search for TS      1 same as TS     14

 >>>>>  Path run for ts 96 ...
 Plus  side of path:                    1000 steps. Energy=    -380.2873661       time=       2.16
 Minus side of path:                    1189 steps. Energy=    -384.0254938       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2873661 0.14597         -380.1413992  3.8841         -384.0254938  30.037  26.005   2.561  56.615
        Known (#63)                                             *NEW* (Placed in 93)
 Connection established between members of the U set.

 tryconnect> 700-iteration DNEB run for minima 82_S and 87_U using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 700 RMS= 0.0849 Dev= 3.93% S= 12.50 time= 15.31
 Following    2 images are candidates for TS:    5   12  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=   7.31
 isnewts> transition state is the same as number       87 energy=     -379.4704771526
 tryconnect> Will not repeat search for TS      1 same as TS     87

 >>>>>  Path run for ts 97 ...
 Plus  side of path:                    1057 steps. Energy=    -386.8861144       time=       2.34
 Minus side of path:                    1019 steps. Energy=    -382.7393184       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8861144  7.0330         -379.8530974  2.8862         -382.7393184  19.240  17.969   6.642  21.832
        *NEW* (Placed in 94)                                    Known (#87)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 94 minima and 97 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     37 steps with      2 missing connections, weight=     39691.    
 decide> The unconnected minima in the chain and their distances are:
    51       33.45    53    87        9.11    82 
 

 tryconnect> 350-iteration DNEB run for minima 51_F and 53_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 350 RMS= 0.2551 Dev= 0.80% S= 34.90 time= 4.24
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.81
 isnewts> transition state is the same as number       42 energy=     -386.9350245221
 tryconnect> Will not repeat search for TS      1 same as TS     42

 tryconnect> 805-iteration DNEB run for minima 82_S and 87_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.4056 Dev= 5.82% S= 14.98 time= 20.23
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=   7.42
 isnewts> transition state is the same as number       87 energy=     -379.4704771526
 tryconnect> Will not repeat search for TS      1 same as TS     87
 isnewts> transition state is the same as number       97 energy=     -379.8530974135
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 98 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1008 steps. Energy=    -382.7393184       time=       2.14
 Minus side of path:                    1058 steps. Energy=    -386.8861144       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7393184  2.8862         -379.8530974  7.0330         -386.8861144  19.246  17.971   6.623  21.893
        Known (#87)                                             Known (#94)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 94 minima and 98 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      2 missing connections, weight=     41281.    
 decide> The unconnected minima in the chain and their distances are:
    50       33.45    53    76       15.66    45 
 

 tryconnect> 350-iteration DNEB run for minima 50_F and 53_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 350 RMS= 0.2260 Dev= 0.41% S= 34.70 time= 4.25
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.95

 tryconnect> 140-iteration DNEB run for minima 45_S and 76_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.2009 Dev= 0.60% S= 16.24 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.63
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Will not repeat search for TS      1 same as TS     80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 94 minima and 98 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     37 steps with      2 missing connections, weight=     41525.    
 decide> The unconnected minima in the chain and their distances are:
    61       33.49    53    76       15.82    46 
 

 tryconnect> 350-iteration DNEB run for minima 53_U and 61_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 350 RMS= 0.1605 Dev= 0.54% S= 34.87 time= 4.22
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.15
 isnewts> transition state is the same as number       42 energy=     -386.9350245223
 tryconnect> Will not repeat search for TS      1 same as TS     42

 tryconnect> 140-iteration DNEB run for minima 46_S and 76_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2869 Dev= 0.31% S= 16.83 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.61
 isnewts> transition state is the same as number       80 energy=     -381.8557696113
 tryconnect> Will not repeat search for TS      1 same as TS     80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 94 minima and 98 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     36 steps with      2 missing connections, weight=     42656.    
 decide> The unconnected minima in the chain and their distances are:
    58       33.76    77    81       12.77    86 
 

 tryconnect> 350-iteration DNEB run for minima 58_F and 77_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 350 RMS= 0.9973 Dev= 1.22% S= 35.05 time= 4.26
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  11.55

 >>>>>  Path run for ts 99 ...
 Plus  side of path:                    1137 steps. Energy=    -385.3810527       time=       2.89
 Minus side of path:                     979 steps. Energy=    -384.1855676       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3810527  1.2596         -384.1214534 0.64114E-01     -384.1855676  13.627  13.075   6.937  20.901
        *NEW* (Placed in 95)                                    *NEW* (Placed in 96)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 81_U and 86_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.4949 Dev= 5.18% S= 15.24 time= 20.36
 Following    2 images are candidates for TS:   11   16  
 Converged to TS (number of iterations):        143
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  13.19
 isnewts> transition state is the same as number       84 energy=     -382.7139099413
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 TS rack redimentioned to hold 200 ts.

 >>>>>  Path run for ts 100 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     960 steps. Energy=    -382.7309199       time=       2.00
 Minus side of path:                    1023 steps. Energy=    -383.4402391       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7309199 0.17010E-01     -382.7139099 0.72633         -383.4402391  23.984  23.790   1.855  78.187
        Known (#84)                                             Known (#81)
 Connection established between members of the U set.

 >>>>>  Path run for ts 101 ...
 Plus  side of path:                    1011 steps. Energy=    -383.4224564       time=       2.16
 Minus side of path:                     985 steps. Energy=    -382.7213547       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4224564  2.7703         -380.6521528  2.0692         -382.7213547   9.964   9.043  20.164   7.191
        *NEW* (Placed in 97)                                    Known (#86)
 Unconnected minimum 97 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 97 minima and 101 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     38 steps with      2 missing connections, weight=     38918.    
 decide> The unconnected minima in the chain and their distances are:
    62       33.77    77    81        7.46    97 
 

 tryconnect> 350-iteration DNEB run for minima 62_F and 77_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      85.57150280    
 Double-ended search iterations= 350 RMS= 1.3619 Dev= 0.54% S= 35.03 time= 4.25
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=  13.56

 >>>>>  Path run for ts 102 ...
 Plus  side of path:                     980 steps. Energy=    -388.5479729       time=       2.20
 Minus side of path:                     947 steps. Energy=    -387.2686103       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5479729  1.4124         -387.1356137 0.13300         -387.2686103  15.139  14.723   3.112  46.598
        Known (#58)                                             *NEW* (Placed in 98)
 Unconnected minimum 98 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 81_U and 97_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.4184 Dev= 0.34% S= 7.66 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.43
 isnewts> transition state is the same as number       84 energy=     -382.7139099409
 tryconnect> Will not repeat search for TS      1 same as TS     84
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 98 minima and 102 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     38 steps with      3 missing connections, weight=     39740.    
 decide> The unconnected minima in the chain and their distances are:
    42       32.43    27    47       13.38    53    81        7.46    97 
 

 tryconnect> 315-iteration DNEB run for minima 27_U and 42_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      99.05971092    
 Double-ended search iterations= 318 RMS= 4.2623 Dev= 0.84% S= 35.20 time= 3.37
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   7.44
 isnewts> transition state is the same as number       37 energy=     -388.7828915481
 tryconnect> Will not repeat search for TS      1 same as TS     37

 tryconnect> 805-iteration DNEB run for minima 47_U and 53_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.1806 Dev= 4.65% S= 17.94 time= 21.04
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=  12.00
 isnewts> transition state is the same as number       14 energy=     -381.8754358366
 tryconnect> Will not repeat search for TS      2 same as TS     14

 >>>>>  Path run for ts 103 ...
 Plus  side of path:                    1070 steps. Energy=    -384.6418847       time=       2.46
 Minus side of path:                    1046 steps. Energy=    -380.8345840       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6418847  4.1440         -380.4979137 0.33667         -380.8345840  31.593  27.499   2.796  51.853
        *NEW* (Placed in 99)                                    Known (#47)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 81_U and 97_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 595 RMS= 0.0506 Dev= 4.35% S= 9.95 time= 11.13
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.47

 >>>>>  Path run for ts 104 ...
 Plus  side of path:                    1053 steps. Energy=    -388.6676128       time=       2.37
 Minus side of path:                    1009 steps. Energy=    -382.4460082       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6676128  9.9745         -378.6931456  3.7529         -382.4460082  17.176   9.449  10.920  13.279
        *NEW* (Placed in 100)                                   *NEW* (Placed in 101)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 101 minima and 104 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      3 missing connections, weight=     40371.    
 decide> The unconnected minima in the chain and their distances are:
    22       32.47    63    28       16.98    53    87       10.73    97 
 

 tryconnect> 315-iteration DNEB run for minima 22_F and 63_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 315 RMS= 1.0821 Dev= 0.70% S= 33.32 time= 3.38
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 105 ...
 Plus  side of path:                     993 steps. Energy=    -380.6721435       time=       2.14
 Minus side of path:                     995 steps. Energy=    -380.6674712       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6721435  1.2090         -379.4631858  1.2043         -380.6674712   4.704   3.269   5.003  28.982
        *NEW* (Placed in 102)                                   *NEW* (Placed in 103)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 28_U and 53_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 175 RMS= 0.4876 Dev= 1.30% S= 17.65 time= 1.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  12.38

 >>>>>  Path run for ts 106 ...
 Plus  side of path:                     989 steps. Energy=    -384.1345335       time=       2.18
 Minus side of path:                     992 steps. Energy=    -383.7046307       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1345335  2.4389         -381.6956077  2.0090         -383.7046307   9.267   7.238  21.182   6.845
        *NEW* (Placed in 104)                                   *NEW* (Placed in 105)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 87_U and 97_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.7917 Dev= 1.48% S= 11.22 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15
 isnewts> transition state is the same as number       88 energy=     -380.6695999060
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 107 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -383.4402391       time=       2.09
 Minus side of path:                    1005 steps. Energy=    -382.7393184       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4402391  2.7706         -380.6695999  2.0697         -382.7393184  10.006   9.105  20.567   7.050
        Known (#81)                                             Known (#87)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 105 minima and 107 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     38 steps with      3 missing connections, weight=     17590.    
 decide> The unconnected minima in the chain and their distances are:
    65       24.31   102   103       12.55    53    81        7.46    97 
 

 tryconnect> 245-iteration DNEB run for minima 65_F and 102_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 245 RMS= 0.8334 Dev= 0.51% S= 24.83 time= 2.04
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   5.99

 >>>>>  Path run for ts 108 ...
 Plus  side of path:                     961 steps. Energy=    -380.6721435       time=       2.01
 Minus side of path:                    1028 steps. Energy=    -390.4046413       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6721435 0.33573E-01     -380.6385705  9.7661         -390.4046413  28.858  27.216   3.083  47.027
        Known (#102)                                            Known (#51)
 Unconnected minimum 102 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 53_U and 103_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5120 Dev= 0.88% S= 13.03 time= 0.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   9.76
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 109 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1018 steps. Energy=    -384.1345335       time=       2.30
 Minus side of path:                     998 steps. Energy=    -383.7046307       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1345335  2.4389         -381.6956077  2.0090         -383.7046307   9.316   7.273  20.177   7.187
        Known (#104)                                            Known (#105)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 81_U and 97_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1971 Dev= 3.64% S= 10.86 time= 20.38
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   6.11
 isnewts> transition state is the same as number      104 energy=     -378.6931456080
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 110 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1005 steps. Energy=    -382.4460082       time=       2.18
 Minus side of path:                    1053 steps. Energy=    -388.6676128       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4460082  3.7529         -378.6931456  9.9745         -388.6676128  17.176   9.450  10.871  13.338
        Known (#101)                                            Known (#100)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 105 minima and 110 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     40 steps with      2 missing connections, weight=     4460.3    
 decide> The unconnected minima in the chain and their distances are:
   102       12.57    53    87       10.73    97 
 

 tryconnect> 105-iteration DNEB run for minima 53_U and 102_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 1.5038 Dev= 0.34% S= 13.11 time= 0.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.94
 isnewts> transition state is the same as number      105 energy=     -379.4631857752
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 111 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     985 steps. Energy=    -380.6721435       time=       2.10
 Minus side of path:                     984 steps. Energy=    -380.6674712       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6721435  1.2090         -379.4631858  1.2043         -380.6674712   4.704   3.270   5.034  28.807
        Known (#102)                                            Known (#103)
 Alternative path found between members of the F set.

 tryconnect> 805-iteration DNEB run for minima 87_U and 97_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.3889 Dev= 4.46% S= 15.41 time= 20.31
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=   7.78
 isnewts> transition state is the same as number       88 energy=     -380.6695999060
 tryconnect> Will not repeat search for TS      1 same as TS     88

 >>>>>  Path run for ts 112 ...
 Plus  side of path:                    1023 steps. Energy=    -383.4224564       time=       2.21
 Minus side of path:                    1020 steps. Energy=    -381.3411748       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4224564  2.2225         -381.1999666 0.14121         -381.3411748  12.744   9.569   7.586  19.113
        Known (#97)                                             *NEW* (Placed in 106)
 Unconnected minimum 106 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 106 minima and 112 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      2 missing connections, weight=     4548.5    
 decide> The unconnected minima in the chain and their distances are:
   103       12.55    53    81        8.42   106 
 

 tryconnect> 805-iteration DNEB run for minima 53_U and 103_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0162 Dev= 5.54% S= 23.38 time= 21.02
 Following    2 images are candidates for TS:    8   21  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=  11.72
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Will not repeat search for TS      2 same as TS    106

 >>>>>  Path run for ts 113 ...
 Plus  side of path:                    1027 steps. Energy=    -381.0266487       time=       2.24
 Minus side of path:                    1003 steps. Energy=    -381.9314809       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.0266487  1.4730         -379.5536557  2.3778         -381.9314809  12.433  11.206  16.498   8.789
        *NEW* (Placed in 107)                                   Known (#53)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 81_U and 106_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.5578 Dev= 1.17% S= 8.74 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.53
 isnewts> transition state is the same as number      112 energy=     -381.1999666241
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 114 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1040 steps. Energy=    -381.3411748       time=       2.27
 Minus side of path:                    1015 steps. Energy=    -383.4224564       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3411748 0.14121         -381.1999666  2.2225         -383.4224564  12.744   9.570   7.586  19.114
        Known (#106)                                            Known (#97)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 107 minima and 114 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     41 steps with      2 missing connections, weight=     1987.2    
 decide> The unconnected minima in the chain and their distances are:
   102        9.25   107    81        8.42   106 
 

 tryconnect> 70-iteration DNEB run for minima 102_F and 107_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2001 Dev= 1.07% S= 9.47 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   9.66
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Will not repeat search for TS      1 same as TS    106

 tryconnect> 665-iteration DNEB run for minima 81_U and 106_S using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 665 RMS= 0.0585 Dev= 4.81% S= 10.77 time= 13.91
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.89
 isnewts> transition state is the same as number      112 energy=     -381.1999666241
 tryconnect> Will not repeat search for TS      1 same as TS    112
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 107 minima and 114 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      2 missing connections, weight=     2657.7    
 decide> The unconnected minima in the chain and their distances are:
   103        9.52   107    81        8.42   106 
 

 tryconnect> 70-iteration DNEB run for minima 103_F and 107_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4586 Dev= 0.15% S= 9.71 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  10.31
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Will not repeat search for TS      1 same as TS    106

 tryconnect> 805-iteration DNEB run for minima 81_U and 106_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.0807 Dev= 5.70% S= 11.65 time= 20.37
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.04
 isnewts> transition state is the same as number      112 energy=     -381.1999666241
 tryconnect> Will not repeat search for TS      1 same as TS    112
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 107 minima and 114 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      2 missing connections, weight=     3883.2    
 decide> The unconnected minima in the chain and their distances are:
   102        9.25   107    87       13.20   106 
 

 tryconnect> 735-iteration DNEB run for minima 102_F and 107_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 735 RMS= 0.0798 Dev= 5.00% S= 11.15 time= 17.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   8.85
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Will not repeat search for TS      1 same as TS    106

 tryconnect> 105-iteration DNEB run for minima 87_U and 106_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5936 Dev= 0.96% S= 13.76 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.58
 isnewts> transition state is the same as number       88 energy=     -380.6695999060
 tryconnect> Will not repeat search for TS      1 same as TS     88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 107 minima and 114 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     43 steps with      2 missing connections, weight=     6329.0    
 decide> The unconnected minima in the chain and their distances are:
   103        9.52   107    87       13.20   106 
 

 tryconnect> 735-iteration DNEB run for minima 103_F and 107_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 735 RMS= 0.0295 Dev= 3.49% S= 13.22 time= 17.50
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  12.64
 isnewts> transition state is the same as number      106 energy=     -381.6956077038
 tryconnect> Will not repeat search for TS      1 same as TS    106

 >>>>>  Path run for ts 115 ...
 Plus  side of path:                    1711 steps. Energy=    -383.7046307       time=       6.04
 Minus side of path:                    1009 steps. Energy=    -381.0266487       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7046307  2.9199         -380.7846977 0.24195         -381.0266487  35.238  31.810   2.217  65.404
        Known (#105)                                            Known (#107)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 87_U and 106_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.2207 Dev= 4.52% S= 18.50 time= 20.32
 Following    3 images are candidates for TS:    6   12   21  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=  11.25
 isnewts> transition state is the same as number       88 energy=     -380.6695999060
 tryconnect> Will not repeat search for TS      1 same as TS     88
 isnewts> transition state is the same as number      112 energy=     -381.1999666242
 tryconnect> Will not repeat search for TS      2 same as TS    112
 isnewts> transition state is the same as number      112 energy=     -381.1999666241
 tryconnect> Will not repeat search for TS      3 same as TS    112
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 107 minima and 115 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     45 steps with      3 missing connections, weight=     6460.4    
 decide> The unconnected minima in the chain and their distances are:
   103        9.14    28    23        9.75   105    81       16.84    83 
 

 tryconnect> 70-iteration DNEB run for minima 28_U and 103_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.3669 Dev= 0.32% S= 9.21 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 116 ...
 Plus  side of path:                     985 steps. Energy=    -379.5313877       time=       2.11
 Minus side of path:                    1444 steps. Energy=    -383.8698760       time=       4.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.5313877 0.10983         -379.4215533  4.4483         -383.8698760  30.368  28.147   2.680  54.100
        *NEW* (Placed in 108)                                   *NEW* (Placed in 109)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 23_U and 105_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6041 Dev= 0.17% S= 10.08 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 117 ...
 Plus  side of path:                    1010 steps. Energy=    -383.7046307       time=       2.25
 Minus side of path:                     981 steps. Energy=    -383.8791467       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7046307  1.9821         -381.7224880  2.1567         -383.8791467  10.892   9.752  18.008   8.052
        Known (#105)                                            Known (#23)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 81_U and 83_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.2578 Dev= 0.90% S= 17.69 time= 0.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.12
 isnewts> transition state is the same as number       81 energy=     -379.3018800203
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 118 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1025 steps. Energy=    -379.8939722       time=       2.18
 Minus side of path:                    1022 steps. Energy=    -381.8415109       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8939722 0.59209         -379.3018800  2.5396         -381.8415109  21.404  20.851   2.545  56.966
        Known (#83)                                             Known (#82)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 109 minima and 118 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     48 steps with      3 missing connections, weight=     5152.7    
 decide> The unconnected minima in the chain and their distances are:
   103        5.91   108   109        3.60    39    87       16.99    54 
 

 tryconnect> 70-iteration DNEB run for minima 103_F and 108_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.0941 Dev= 0.98% S= 5.92 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.08
 isnewts> transition state is the same as number      116 energy=     -379.4215533479
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 119 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     978 steps. Energy=    -379.5313877       time=       2.07
 Minus side of path:                    1440 steps. Energy=    -383.8698760       time=       4.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.5313877 0.10983         -379.4215533  4.4483         -383.8698760  30.364  28.142   2.684  54.033
        Known (#108)                                            Known (#109)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 39_U and 109_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.2703 Dev= 0.63% S= 3.77 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 120 ...
 Plus  side of path:                     972 steps. Energy=    -383.8698760       time=       2.09
 Minus side of path:                     998 steps. Energy=    -384.5261902       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8698760 0.94899         -382.9208880  1.6053         -384.5261902   5.586   3.599   7.794  18.603
        Known (#109)                                            Known (#39)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 54_S and 87_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3057 Dev= 0.95% S= 17.91 time= 0.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.38

 >>>>>  Path run for ts 121 ...
 Plus  side of path:                     989 steps. Energy=    -379.6203622       time=       2.06
 Minus side of path:                     992 steps. Energy=    -380.4948777       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6203622  2.3818         -377.2385255  3.2564         -380.4948777   6.136   5.452  35.958   4.033
        *NEW* (Placed in 110)                                   *NEW* (Placed in 111)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 111 minima and 121 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     47 steps with      3 missing connections, weight=     3813.7    
 decide> The unconnected minima in the chain and their distances are:
   102        7.09   108    81       14.57   110   110        7.14    54 
 

 tryconnect> 70-iteration DNEB run for minima 102_F and 108_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.3504 Dev= 0.22% S= 7.17 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 122 ...
 Plus  side of path:                    1008 steps. Energy=    -380.0273274       time=       2.18
 Minus side of path:                     985 steps. Energy=    -379.5313877       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0273274  1.4349         -378.5923973 0.93899         -379.5313877   6.385   5.267   3.843  37.734
        Known (#28)                                             Known (#108)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 81_U and 110_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3679 Dev= 0.84% S= 15.18 time= 0.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 123 ...
 Plus  side of path:                    1015 steps. Energy=    -379.6018018       time=       2.14
 Minus side of path:                     986 steps. Energy=    -379.6203622       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018 0.24847         -379.3533354 0.26703         -379.6203622   7.351   6.747   1.615  89.780
        *NEW* (Placed in 112)                                   Known (#110)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 54_S and 110_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.8888 Dev= 0.34% S= 7.40 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        183
 DNEB run yielded 1 true transition state(s) time=  12.45

 >>>>>  Path run for ts 124 ...
 Plus  side of path:                    1400 steps. Energy=    -379.6203622       time=       3.98
 Minus side of path:                     992 steps. Energy=    -377.2206822       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6203622  2.7116         -376.9087123 0.31197         -377.2206822  50.331  47.241   1.850  78.374
        Known (#110)                                            *NEW* (Placed in 113)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 113 minima and 124 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     49 steps with      3 missing connections, weight=     4794.2    
 decide> The unconnected minima in the chain and their distances are:
   103        5.91   108    81       15.99   111   112        6.63    83 
 

 tryconnect> 455-iteration DNEB run for minima 103_F and 108_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 455 RMS= 0.0208 Dev= 2.85% S= 6.26 time= 6.74
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.64
 isnewts> transition state is the same as number      116 energy=     -379.4215533483
 tryconnect> Will not repeat search for TS      1 same as TS    116

 tryconnect> 140-iteration DNEB run for minima 81_U and 111_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1253 Dev= 0.71% S= 16.26 time= 0.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.12

 >>>>>  Path run for ts 125 ...
 Plus  side of path:                     994 steps. Energy=    -381.2656723       time=       2.08
 Minus side of path:                    1013 steps. Energy=    -380.4948777       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2656723  2.8367         -378.4289900  2.0659         -380.4948777  10.375   9.581  22.054   6.575
        *NEW* (Placed in 114)                                   Known (#111)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 83_S and 112_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3913 Dev= 0.44% S= 6.87 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=   8.62

 >>>>>  Path run for ts 126 ...
 Plus  side of path:                    1033 steps. Energy=    -379.6018018       time=       2.20
 Minus side of path:                    1809 steps. Energy=    -382.8544314       time=       6.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018 0.55046         -379.0513429  3.8031         -382.8544314  66.265  62.964   1.745  83.101
        Known (#112)                                            *NEW* (Placed in 115)
 Connection established between members of the U set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              2914.63
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           1228524 time=        1409.75 %= 48.4
 OPTIM> # of energy+gradient+Hessian calls=     14103 time=          53.92 %=  1.8
