
 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)@comp24.ch.
                 Created on  5/28/12 at 13:11:26 by user: wales       

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

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

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

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

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

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

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

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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -381.3469114     RMS force=    0.9354232431E-06
 OPTIM> Final energy  =    -385.2780020     RMS force=    0.9419005855E-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=    0.31828E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.28     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1365657147    
 Double-ended search iterations= 700 RMS= 0.0364 Dev= 4.57% S= 78.87 time= 17.23
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.86

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     946 steps. Energy=    -382.8017347       time=       3.26
 Minus side of path:                     938 steps. Energy=    -382.8958821       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8017347 0.16546E-01     -382.7851890 0.11069         -382.8958821   1.032   1.029  39.659   3.656
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.18515E+06
 decide> The unconnected minima in the chain and their distances are:
     2       21.91     3     4       55.90     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1611 Dev= 0.09% S= 22.10 time= 1.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.70

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1563 steps. Energy=    -389.5240203       time=       6.84
 Minus side of path:                     989 steps. Energy=    -382.8958821       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  7.2164         -382.3076326 0.58825         -382.8958821  44.863  42.453   1.907  76.031
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 4_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 560 RMS= 0.6061 Dev= 1.05% S= 144.81 time= 10.68
 Following    5 images are candidates for TS:    2    4    6   11   14  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):        182
 Converged to TS (number of iterations):         72
 DNEB run yielded 5 true transition state(s) time=  52.43

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     998 steps. Energy=    -374.8016959       time=       2.99
 Minus side of path:                     993 steps. Energy=    -377.1729205       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.8016959 0.69783         -374.1038656  3.0691         -377.1729205  13.566  11.203  22.351   6.487
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1092 steps. Energy=    -378.0635475       time=       3.22
 Minus side of path:                    1342 steps. Energy=    -379.6022511       time=       6.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0635475  5.1173         -372.9462572  6.6560         -379.6022511  45.451  18.766   3.009  48.188
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1009 steps. Energy=    -381.5882399       time=       3.12
 Minus side of path:                    1054 steps. Energy=    -378.0635475       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5882399  5.8215         -375.7667090  2.2968         -378.0635475  17.855  12.140   1.945  74.566
        *NEW* (Placed in 10)                                    Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    2494 steps. Energy=    -392.4551215       time=      15.21
 Minus side of path:                    1081 steps. Energy=    -383.9433054       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4551215  11.978         -380.4768126  3.4665         -383.9433054  82.412  75.239   1.808  80.193
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     991 steps. Energy=    -385.7679563       time=       2.20
 Minus side of path:                     957 steps. Energy=    -384.9389743       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7679563  4.3256         -381.4423772  3.4966         -384.9389743  12.565  11.368   3.245  44.690
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      6 missing connections, weight=    0.10274E+06
 decide> The unconnected minima in the chain and their distances are:
     2       19.42    13    13       14.06     4     5       26.55    11    12       40.78    10     9       12.39     6     7       16.18     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1900 Dev= 0.81% S= 20.95 time= 1.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     984 steps. Energy=    -385.8173573       time=       2.18
 Minus side of path:                     954 steps. Energy=    -384.9389743       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8173573  4.3521         -381.4652971  3.4737         -384.9389743  13.008  12.062   3.164  45.821
        *NEW* (Placed in 15)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3200 Dev= 0.53% S= 15.38 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     981 steps. Energy=    -384.9389743       time=       2.18
 Minus side of path:                    1002 steps. Energy=    -384.2404273       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9389743  3.5305         -381.4084318  2.8320         -384.2404273  15.213  12.255  12.275  11.812
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1724 Dev= 1.68% S= 32.82 time= 2.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     957 steps. Energy=    -390.8366755       time=       2.22
 Minus side of path:                     936 steps. Energy=    -392.8000892       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8366755  3.0333         -387.8033943  4.9967         -392.8000892   6.932   6.312  12.257  11.830
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 10_U and 12_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 420 RMS= 0.2036 Dev= 1.71% S= 45.88 time= 5.54
 Following    2 images are candidates for TS:    4   10  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  22.88

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1652 steps. Energy=    -380.3542844       time=       5.79
 Minus side of path:                    1059 steps. Energy=    -381.1067174       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3542844  1.1917         -379.1625365  1.9442         -381.1067174  48.959  46.907   1.908  75.983
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4467 Dev= 0.44% S= 13.47 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1034 steps. Energy=    -380.0312918       time=       2.27
 Minus side of path:                    1181 steps. Energy=    -374.8016959       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0312918  6.1170         -373.9142731 0.88742         -374.8016959  23.840  13.289   2.268  63.927
        *NEW* (Placed in 21)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3123 Dev= 0.63% S= 16.85 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.61

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     978 steps. Energy=    -384.3128343       time=       2.07
 Minus side of path:                     999 steps. Energy=    -388.0536569       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3128343  2.4143         -381.8985493  6.1551         -388.0536569  14.634  13.768   2.085  69.535
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 23 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      8 missing connections, weight=     73143.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.72    15    16        9.57     4     5       29.08    18    18       13.75    11    12       18.36    20    20       28.29    10     9        4.73    21     7       16.18     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 15_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1600 Dev= 0.64% S= 21.33 time= 1.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        228
 DNEB run yielded 1 true transition state(s) time=  20.01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1557 steps. Energy=    -390.4164351       time=       5.35
 Minus side of path:                     960 steps. Energy=    -383.7926699       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  7.1279         -383.2885674 0.50410         -383.7926699  56.187  53.483   1.727  83.976
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3563 Dev= 0.45% S= 9.82 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     973 steps. Energy=    -383.3037644       time=       2.13
 Minus side of path:                     967 steps. Energy=    -382.8958821       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3037644  1.0101         -382.2936892 0.60219         -382.8958821  10.981   8.620   2.077  69.828
        *NEW* (Placed in 26)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 5_U and 18_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 1.3701 Dev= 3.60% S= 35.46 time= 3.14
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   6.40

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     947 steps. Energy=    -390.8366755       time=       2.18
 Minus side of path:                     958 steps. Energy=    -388.7882152       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8366755  4.2188         -386.6178698  2.1703         -388.7882152   9.204   8.286  24.044   6.031
        Known (#17)                                             *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 11_U and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1180 Dev= 0.20% S= 14.82 time= 0.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     940 steps. Energy=    -392.9063708       time=       2.16
 Minus side of path:                     925 steps. Energy=    -392.4551215       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9063708  3.1512         -389.7551311  2.7000         -392.4551215  14.392  12.366  21.963   6.602
        *NEW* (Placed in 28)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 12_U and 20_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1321 Dev= 0.53% S= 18.74 time= 1.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.04
 isnewts> transition state is the same as number       11 energy=     -379.1625364520
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1662 steps. Energy=    -380.3542844       time=       5.60
 Minus side of path:                    1062 steps. Energy=    -381.1067174       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3542844  1.1917         -379.1625365  1.9442         -381.1067174  48.965  46.912   1.910  75.901
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 10_U and 20_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.1570 Dev= 1.53% S= 31.32 time= 2.47
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   8.26

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1329 steps. Energy=    -385.1733878       time=       3.65
 Minus side of path:                    1000 steps. Energy=    -384.5060075       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1733878  4.4281         -380.7453245  3.7607         -384.5060075  55.211  52.442   1.538  94.307
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0387 Dev= 0.36% S= 4.75 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.94

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1002 steps. Energy=    -380.0312918       time=       2.14
 Minus side of path:                     988 steps. Energy=    -379.6022511       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0312918 0.44640         -379.5848875 0.17364E-01     -379.6022511   5.451   4.732   2.552  56.823
        Known (#21)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0310 Dev= 5.23% S= 23.87 time= 20.80
 Following    2 images are candidates for TS:   13   19  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   9.30
 isnewts> transition state is the same as number       13 energy=     -381.8985493434
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     966 steps. Energy=    -384.3128343       time=       2.02
 Minus side of path:                    1006 steps. Energy=    -388.0536569       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3128343  2.4143         -381.8985493  6.1551         -388.0536569  14.635  13.769   2.081  69.677
        Known (#22)                                             Known (#23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1014 steps. Energy=    -378.8126844       time=       2.19
 Minus side of path:                     988 steps. Energy=    -377.1729205       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8126844  1.7885         -377.0242284 0.14869         -377.1729205  22.516  19.664   2.160  67.117
        *NEW* (Placed in 31)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 31 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      8 missing connections, weight=     61917.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.55    16    16        5.68    26     5        5.66    24    24       26.20    11    12       18.36    20    20       24.83    30    30       13.49    10    31       16.82     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1073 Dev= 0.66% S= 21.85 time= 1.65
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=   8.32

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     959 steps. Energy=    -385.2780020       time=       2.13
 Minus side of path:                     949 steps. Energy=    -386.1874758       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020  2.0216         -383.2563642  2.9311         -386.1874758   6.544   5.678  23.791   6.095
        Known (#2)                                              *NEW* (Placed in 32)
 Unconnected minimum 32 found its way to F set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1530 steps. Energy=    -390.4164351       time=       5.16
 Minus side of path:                     982 steps. Energy=    -384.2404273       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  7.7084         -382.7080344  1.5324         -384.2404273  43.284  37.220   1.833  79.125
        Known (#24)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4360 Dev= 0.91% S= 6.11 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     980 steps. Energy=    -383.3037644       time=       2.15
 Minus side of path:                     949 steps. Energy=    -384.2404273       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3037644  2.0134         -381.2903517  2.9501         -384.2404273   6.498   5.684  23.023   6.298
        Known (#26)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2927 Dev= 0.90% S= 6.06 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     955 steps. Energy=    -389.5240203       time=       2.20
 Minus side of path:                     938 steps. Energy=    -390.4164351       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  2.0396         -387.4843975  2.9320         -390.4164351   6.552   5.660  23.193   6.252
        Known (#5)                                              Known (#24)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 11_U and 24_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2171 Dev= 1.23% S= 30.66 time= 2.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     958 steps. Energy=    -392.9063708       time=       2.23
 Minus side of path:                     918 steps. Energy=    -390.7789595       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9063708  5.0952         -387.8111374  2.9678         -390.7789595   7.213   6.495  10.254  14.141
        Known (#28)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 12_U and 20_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0601 Dev= 5.16% S= 23.94 time= 20.37
 Following    2 images are candidates for TS:   14   17  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   7.13

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1185 steps. Energy=    -383.9433054       time=       2.90
 Minus side of path:                    2035 steps. Energy=    -391.2777124       time=       8.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9433054  4.3134         -379.6298700  11.648         -391.2777124  84.795  73.595   1.622  89.418
        Known (#12)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1067 steps. Energy=    -380.3265186       time=       2.39
 Minus side of path:                    1064 steps. Energy=    -381.1067174       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3265186 0.39677         -379.9297459  1.1770         -381.1067174  22.318  21.171   2.010  72.136
        *NEW* (Placed in 35)                                    Known (#20)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 20_U and 30_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 1.0862 Dev= 0.71% S= 26.74 time= 1.92
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.00

 tryconnect> 140-iteration DNEB run for minima 10_U and 30_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.2545 Dev= 0.28% S= 14.35 time= 0.67
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.09

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1017 steps. Energy=    -384.5060075       time=       2.14
 Minus side of path:                     999 steps. Energy=    -381.5882399       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5060075  2.9336         -381.5723643 0.15876E-01     -381.5882399  14.400  13.530  19.167   7.565
        Known (#30)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 31_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1147 Dev= 0.74% S= 17.44 time= 1.05
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.46
 isnewts> transition state is the same as number       13 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 35 minima and 30 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      5 missing connections, weight=     77031.    
 decide> The unconnected minima in the chain and their distances are:
    32       19.50    13    24       26.16    27    17        7.19    33    34       34.81    29     6       20.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 13_U and 32_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1779 Dev= 0.64% S= 20.75 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   7.47

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     981 steps. Energy=    -384.0538827       time=       2.21
 Minus side of path:                     913 steps. Energy=    -381.8511040       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0538827  2.2224         -381.8314725 0.19631E-01     -381.8511040   7.909   7.874   2.753  52.668
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 24_U and 27_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1960 Dev= 0.47% S= 28.68 time= 2.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   7.39

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     893 steps. Energy=    -387.0150423       time=       1.99
 Minus side of path:                     945 steps. Energy=    -388.8500329       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0150423 0.10864E-01     -387.0041781  1.8459         -388.8500329   5.733   5.046   4.235  34.239
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 33_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0646 Dev= 0.00% S= 7.20 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.90

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     906 steps. Energy=    -390.7789595       time=       2.04
 Minus side of path:                     928 steps. Energy=    -390.8366755       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7789595 0.81900E-01     -390.6970592 0.13962         -390.8366755   7.235   7.186   5.628  25.764
        Known (#33)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 29_U and 34_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1028 Dev= 1.70% S= 40.15 time= 4.38
 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=  16.24

 tryconnect> 210-iteration DNEB run for minima 1_S and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1279 Dev= 0.98% S= 23.18 time= 1.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.54

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1002 steps. Energy=    -376.4402467       time=       2.13
 Minus side of path:                    1375 steps. Energy=    -377.7078568       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.4402467  1.7867         -374.6535344  3.0543         -377.7078568  27.884  22.243   2.966  48.895
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 41 minima and 34 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      7 missing connections, weight=     85186.    
 decide> The unconnected minima in the chain and their distances are:
    32       15.33    37    36       16.01    14    24       25.00    38    39        8.07    27    12       38.22    30     7       10.86    41    41       16.14     1 
 

 tryconnect> 140-iteration DNEB run for minima 32_F and 37_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1115 Dev= 0.18% S= 15.68 time= 0.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     976 steps. Energy=    -386.1874758       time=       2.19
 Minus side of path:                     942 steps. Energy=    -381.8511040       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1874758  4.3493         -381.8381776 0.12926E-01     -381.8511040  15.687  15.336   4.530  32.008
        Known (#32)                                             Known (#37)
 Unconnected minimum 37 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 14_U and 36_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1455 Dev= 0.07% S= 16.23 time= 0.77
 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=  17.14

 tryconnect> 245-iteration DNEB run for minima 24_U and 38_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2418 Dev= 0.29% S= 27.51 time= 2.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.31

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1007 steps. Energy=    -390.4164351       time=       2.41
 Minus side of path:                    1023 steps. Energy=    -386.8835087       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  5.7613         -384.6551766  2.2283         -386.8835087  25.845  23.022   1.790  81.018
        Known (#24)                                             *NEW* (Placed in 42)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 27_U and 39_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0820 Dev= 0.02% S= 8.09 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     920 steps. Energy=    -388.8500329       time=       2.09
 Minus side of path:                     949 steps. Energy=    -388.7882152       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8500329 0.22757         -388.6224661 0.16575         -388.7882152   8.140   8.070   4.679  30.991
        Known (#39)                                             Known (#27)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 12_U and 30_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 385 RMS= 0.2862 Dev= 1.35% S= 41.96 time= 4.70
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):        205
 DNEB run yielded 2 true transition state(s) time=  19.71
 isnewts> transition state is the same as number       11 energy=     -379.1625364521
 tryconnect> Will not repeat search for TS      1 same as TS     11

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1074 steps. Energy=    -384.3845214       time=       2.34
 Minus side of path:                    1832 steps. Energy=    -384.2698217       time=       6.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3845214  3.4372         -380.9473664  3.3225         -384.2698217  67.363  62.076   2.093  69.267
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 41_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6075 Dev= 0.51% S= 12.53 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     993 steps. Energy=    -377.1729205       time=       2.12
 Minus side of path:                     996 steps. Energy=    -378.1057842       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.1729205  2.0146         -375.1583632  2.9474         -378.1057842   6.499   5.703  23.226   6.243
        Known (#7)                                              *NEW* (Placed in 45)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 41_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3597 Dev= 0.55% S= 17.83 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     981 steps. Energy=    -381.8809747       time=       2.06
 Minus side of path:                     998 steps. Energy=    -382.2779645       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8809747  2.7183         -379.1626631  3.1153         -382.2779645  14.540  12.468  21.497   6.745
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 47 minima and 40 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      6 missing connections, weight=     69861.    
 decide> The unconnected minima in the chain and their distances are:
    37       17.51    14    42        7.78    38    12       30.82    35    20       24.83    30    45       15.82    47    47        5.65     1 
 

 tryconnect> 175-iteration DNEB run for minima 14_U and 37_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1725 Dev= 0.80% S= 18.30 time= 1.16
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number       31 energy=     -381.8314725302
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1004 steps. Energy=    -384.0538827       time=       2.30
 Minus side of path:                     903 steps. Energy=    -381.8511040       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0538827  2.2224         -381.8314725 0.19631E-01     -381.8511040   7.909   7.874   2.752  52.684
        Known (#36)                                             Known (#37)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 38_U and 42_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0505 Dev= 0.03% S= 7.80 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     918 steps. Energy=    -386.8835087       time=       2.06
 Minus side of path:                     953 steps. Energy=    -387.0150423       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8835087 0.68865E-01     -386.8146436 0.20040         -387.0150423   7.965   7.776   2.955  49.061
        Known (#42)                                             Known (#38)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 12_U and 35_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0658 Dev= 0.53% S= 32.70 time= 3.25
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.31
 isnewts> transition state is the same as number       28 energy=     -379.6298700396
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2037 steps. Energy=    -391.2777124       time=       8.75
 Minus side of path:                    1186 steps. Energy=    -383.9433054       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2777124  11.648         -379.6298700  4.3134         -383.9433054  84.801  73.603   1.622  89.411
        Known (#34)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 20_U and 30_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0512 Dev= 5.15% S= 36.85 time= 19.68
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   6.50
 isnewts> transition state is the same as number       19 energy=     -380.7453245030
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 44 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1274 steps. Energy=    -385.1733878       time=       3.36
 Minus side of path:                    1025 steps. Energy=    -384.5060075       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1733878  4.4281         -380.7453245  3.7607         -384.5060075  55.200  52.454   1.539  94.203
        Known (#29)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 45_U and 47_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4227 Dev= 0.58% S= 16.45 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   8.99

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     979 steps. Energy=    -379.7503281       time=       2.07
 Minus side of path:                    1428 steps. Energy=    -389.4513630       time=       4.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7503281 0.64579E-01     -379.6857489  9.7656         -389.4513630  50.964  49.960   2.017  71.903
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 47_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1825 Dev= 0.75% S= 6.03 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     968 steps. Energy=    -381.3469114       time=       2.00
 Minus side of path:                     996 steps. Energy=    -382.2779645       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114  2.0150         -379.3319473  2.9460         -382.2779645   6.469   5.657  22.613   6.412
        Known (#1)                                              Known (#47)
 Unconnected minimum 47 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 49 minima and 46 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      3 missing connections, weight=     86147.    
 decide> The unconnected minima in the chain and their distances are:
    36       19.38    24    12       42.05     8     7       16.54    47 
 

 tryconnect> 175-iteration DNEB run for minima 24_U and 36_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1477 Dev= 0.52% S= 20.17 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.01

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     977 steps. Energy=    -390.4164351       time=       2.30
 Minus side of path:                     951 steps. Energy=    -386.9136648       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  3.5471         -386.8693208 0.44344E-01     -386.9136648   7.085   6.643  25.454   5.696
        Known (#24)                                             *NEW* (Placed in 50)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 8_U and 12_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 420 RMS= 0.5177 Dev= 1.15% S= 49.18 time= 5.59
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):        160
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  16.91
 isnewts> transition state is the same as number       29 energy=     -379.9297459330
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1864 steps. Energy=    -383.3584130       time=       7.12
 Minus side of path:                    1431 steps. Energy=    -379.4588227       time=       4.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3584130  4.3607         -378.9977250 0.46110         -379.4588227  89.404  72.509   1.904  76.148
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.

 >>>>>  Path run for ts 49 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1078 steps. Energy=    -380.3265186       time=       2.43
 Minus side of path:                    1071 steps. Energy=    -381.1067174       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3265186 0.39677         -379.9297459  1.1770         -381.1067174  22.339  21.169   2.015  71.968
        Known (#35)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 47_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2671 Dev= 0.51% S= 17.58 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   6.55
 isnewts> transition state is the same as number       13 energy=     -381.8985493434
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 52 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      5 missing connections, weight=     90421.    
 decide> The unconnected minima in the chain and their distances are:
    36       18.48    50    12       30.82    35    19        7.07    52    51        6.85    44    43       29.20    46 
 

 tryconnect> 175-iteration DNEB run for minima 36_F and 50_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2214 Dev= 0.51% S= 19.02 time= 1.23
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        194
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  17.96

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     942 steps. Energy=    -391.4192228       time=       2.16
 Minus side of path:                     931 steps. Energy=    -391.8071676       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4192228 0.55949         -390.8597326 0.94743         -391.8071676   7.328   6.723   5.084  28.523
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     920 steps. Energy=    -386.9136648       time=       2.09
 Minus side of path:                     963 steps. Energy=    -388.6191079       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9136648 0.24596         -386.6677066  1.9514         -388.6191079   9.543   9.226   4.318  33.584
        Known (#50)                                             *NEW* (Placed in 55)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 12_U and 35_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0375 Dev= 5.20% S= 36.71 time= 20.57
 Following    2 images are candidates for TS:   15   21  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  20.73

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1879 steps. Energy=    -392.0737697       time=       7.48
 Minus side of path:                     980 steps. Energy=    -380.3265186       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0737697  11.928         -380.1460088 0.18051         -380.3265186  66.045  65.134   1.861  77.933
        *NEW* (Placed in 56)                                    Known (#35)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 52_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4337 Dev= 0.09% S= 7.21 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1009 steps. Energy=    -379.4588227       time=       2.09
 Minus side of path:                    1018 steps. Energy=    -380.3542844       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.4588227  1.4357         -378.0230741  2.3312         -380.3542844   7.693   7.073  25.360   5.718
        Known (#52)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 44_U and 51_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3595 Dev= 0.05% S= 7.00 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     996 steps. Energy=    -384.2698217       time=       2.14
 Minus side of path:                     970 steps. Energy=    -383.3584130       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2698217  2.3464         -381.9234264  1.4350         -383.3584130   7.460   6.854  22.829   6.352
        Known (#44)                                             Known (#51)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 43_U and 46_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1942 Dev= 1.69% S= 34.62 time= 2.52
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         64
 DNEB run yielded 2 true transition state(s) time=  13.88

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1036 steps. Energy=    -380.7023857       time=       2.21
 Minus side of path:                    1044 steps. Energy=    -379.5578433       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7023857  1.7255         -378.9769323 0.58091         -379.5578433  19.627  16.061   1.942  74.651
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 Connection established between members of the U set.

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                     998 steps. Energy=    -388.5921853       time=       2.18
 Minus side of path:                     971 steps. Energy=    -384.8474193       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5921853  6.1576         -382.4345576  2.4129         -384.8474193  14.584  13.700   2.126  68.217
        *NEW* (Placed in 59)                                    *NEW* (Placed in 60)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 60 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      4 missing connections, weight=     41014.    
 decide> The unconnected minima in the chain and their distances are:
    32       19.90    15    34       24.98    56    43       14.19    57    57       24.49     1 
 

 tryconnect> 175-iteration DNEB run for minima 15_U and 32_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1206 Dev= 0.60% S= 21.16 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   6.93
 isnewts> transition state is the same as number       31 energy=     -381.8314725302
 tryconnect> Will not repeat search for TS      1 same as TS     31

 tryconnect> 245-iteration DNEB run for minima 34_U and 56_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0513 Dev= 0.40% S= 25.73 time= 2.34
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     961 steps. Energy=    -391.2777124       time=       2.16
 Minus side of path:                     964 steps. Energy=    -392.0737697       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2777124  2.1855         -389.0921799  2.9816         -392.0737697  29.282  25.069   2.771  52.319
        Known (#34)                                             Known (#56)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 43_U and 57_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3745 Dev= 0.70% S= 14.68 time= 0.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1017 steps. Energy=    -380.7023857       time=       2.13
 Minus side of path:                    1084 steps. Energy=    -384.3845214       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7023857  2.0012         -378.7011360  5.6834         -384.3845214  21.149  14.196   2.990  48.501
        Known (#57)                                             Known (#43)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 57_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.4342 Dev= 0.79% S= 28.66 time= 1.96
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.91

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     973 steps. Energy=    -385.9599514       time=       2.06
 Minus side of path:                    1010 steps. Energy=    -389.7056130       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9599514  2.4130         -383.5469929  6.1586         -389.7056130  14.525  13.649   2.078  69.769
        *NEW* (Placed in 61)                                    *NEW* (Placed in 62)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 62 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      2 missing connections, weight=     23071.    
 decide> The unconnected minima in the chain and their distances are:
    36       20.04     5    57       24.68    47 
 

 tryconnect> 210-iteration DNEB run for minima 5_U and 36_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.5553 Dev= 0.94% S= 22.02 time= 1.75
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         99
 DNEB run yielded 2 true transition state(s) time=  11.03
 isnewts> transition state is the same as number       26 energy=     -387.4843975118
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       47 energy=     -386.8693208233
 tryconnect> Try the path again for ts      2 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:                     939 steps. Energy=    -389.5240203       time=       2.14
 Minus side of path:                     938 steps. Energy=    -390.4164351       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  2.0396         -387.4843975  2.9320         -390.4164351   6.552   5.661  23.190   6.253
        Known (#5)                                              Known (#24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 61 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     936 steps. Energy=    -386.9136648       time=       2.15
 Minus side of path:                     998 steps. Energy=    -390.4164351       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9136648 0.44344E-01     -386.8693208  3.5471         -390.4164351   7.085   6.643  25.478   5.691
        Known (#50)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 47_S and 57_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2690 Dev= 1.77% S= 28.26 time= 1.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.97

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                     944 steps. Energy=    -385.2444893       time=       1.95
 Minus side of path:                    1008 steps. Energy=    -388.9899283       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2444893  2.4124         -382.8320746  6.1579         -388.9899283  14.516  13.647   2.068  70.105
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 64 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      2 missing connections, weight=     24327.    
 decide> The unconnected minima in the chain and their distances are:
    36       16.01    14    57       25.26    46 
 

 tryconnect> 805-iteration DNEB run for minima 14_U and 36_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0453 Dev= 5.32% S= 17.93 time= 23.05
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):        247
 DNEB run yielded 1 true transition state(s) time=  17.34

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                     979 steps. Energy=    -390.7789595       time=       2.31
 Minus side of path:                     946 steps. Energy=    -391.8071676       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7789595  3.4493         -387.3296276  4.4775         -391.8071676  28.383  26.837   1.887  76.832
        Known (#33)                                             Known (#54)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 46_S and 57_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0986 Dev= 1.11% S= 28.17 time= 1.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.48
 isnewts> transition state is the same as number       56 energy=     -382.4345576269
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 64 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1008 steps. Energy=    -388.5921853       time=       2.21
 Minus side of path:                     984 steps. Energy=    -384.8474193       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5921853  6.1576         -382.4345576  2.4129         -384.8474193  14.584  13.700   2.126  68.197
        Known (#59)                                             Known (#60)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 64 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      2 missing connections, weight=     24954.    
 decide> The unconnected minima in the chain and their distances are:
    32       20.56    16    58       25.34    46 
 

 tryconnect> 210-iteration DNEB run for minima 16_U and 32_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0742 Dev= 0.36% S= 21.22 time= 1.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.03
 isnewts> transition state is the same as number       24 energy=     -382.7080343850
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 65 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1539 steps. Energy=    -390.4164351       time=       5.20
 Minus side of path:                     983 steps. Energy=    -384.2404273       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4164351  7.7084         -382.7080344  1.5324         -384.2404273  43.301  37.244   1.821  79.636
        Known (#24)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 46_S and 58_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1221 Dev= 0.56% S= 29.13 time= 1.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.52

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                    1245 steps. Energy=    -379.3524336       time=       3.22
 Minus side of path:                    1091 steps. Energy=    -381.8809747       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.3524336  4.6771         -374.6753576  7.2056         -381.8809747  43.575  16.077   2.827  51.284
        *NEW* (Placed in 65)                                    Known (#46)
 Unconnected minimum 65 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 65 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     31 steps with      3 missing connections, weight=     25578.    
 decide> The unconnected minima in the chain and their distances are:
    36       20.84    55    57       24.20    41    40       13.30    65 
 

 tryconnect> 210-iteration DNEB run for minima 36_F and 55_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0803 Dev= 0.20% S= 21.32 time= 1.75
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  10.08

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                     921 steps. Energy=    -384.0538827       time=       1.99
 Minus side of path:                    1039 steps. Energy=    -388.6191079       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0538827 0.88454E-02     -384.0450373  4.5741         -388.6191079  21.152  20.854   2.083  69.624
        Known (#36)                                             Known (#55)
 Unconnected minimum 55 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 41_U and 57_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2192 Dev= 2.42% S= 26.70 time= 1.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                    1197 steps. Energy=    -377.7078568       time=       2.99
 Minus side of path:                    1008 steps. Energy=    -382.9391598       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.7078568 0.88718         -376.8206793  6.1185         -382.9391598  22.968  13.090   2.265  64.017
        Known (#41)                                             *NEW* (Placed in 66)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 40_U and 65_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3320 Dev= 0.45% S= 13.83 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                     979 steps. Energy=    -376.4402467       time=       2.05
 Minus side of path:                    1009 steps. Energy=    -379.3524336       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.4402467 0.16034E-01     -376.4242122  2.9282         -379.3524336  14.108  13.319  17.666   8.208
        Known (#40)                                             Known (#65)
 Unconnected minimum 40 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 66 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     31 steps with      2 missing connections, weight=     18296.    
 decide> The unconnected minima in the chain and their distances are:
    57       25.71     7    31       10.91    65 
 

 tryconnect> 245-iteration DNEB run for minima 7_U and 57_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1332 Dev= 2.93% S= 29.53 time= 1.98
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=   9.55

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                    1199 steps. Energy=    -378.1057842       time=       3.00
 Minus side of path:                    1015 steps. Energy=    -383.3371428       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.1057842 0.88718         -377.2186011  6.1185         -383.3371428  22.744  12.893   2.201  65.892
        Known (#45)                                             *NEW* (Placed in 67)
 Connection established between members of the U set.

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                     988 steps. Energy=    -380.9821523       time=       2.05
 Minus side of path:                     982 steps. Energy=    -381.3782757       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9821523  2.7222         -378.2599187  3.1184         -381.3782757  14.617  12.552  22.335   6.492
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 31_U and 65_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 1.3791 Dev= 2.07% S= 12.72 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                     990 steps. Energy=    -379.7503281       time=       2.10
 Minus side of path:                    1001 steps. Energy=    -380.4602372       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7503281  2.4716         -377.2787437  3.1815         -380.4602372   6.369   5.612  33.020   4.391
        Known (#48)                                             *NEW* (Placed in 70)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 70 minima and 72 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     39 steps with      4 missing connections, weight=     14017.    
 decide> The unconnected minima in the chain and their distances are:
    57       22.32    68    68       11.91    30    31        5.25    70    70       10.21    65 
 

 tryconnect> 210-iteration DNEB run for minima 57_F and 68_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0693 Dev= 0.08% S= 22.58 time= 1.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                    1009 steps. Energy=    -380.7023857       time=       2.10
 Minus side of path:                    1032 steps. Energy=    -380.9821523       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7023857 0.48103E-01     -380.6542825 0.32787         -380.9821523  22.964  22.339   2.017  71.886
        Known (#57)                                             Known (#68)
 Unconnected minimum 68 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 30_U and 68_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3843 Dev= 0.66% S= 12.32 time= 0.40
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        209
 DNEB run yielded 1 true transition state(s) time=  18.29

 >>>>>  Path run for ts 74 ...
 Plus  side of path:                    1155 steps. Energy=    -380.9821523       time=       2.74
 Minus side of path:                    1024 steps. Energy=    -378.8875339       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9821523  2.4126         -378.5695682 0.31797         -378.8875339  36.702  33.736   1.766  82.118
        Known (#68)                                             *NEW* (Placed in 71)
 Unconnected minimum 71 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 31_U and 70_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4365 Dev= 0.40% S= 5.62 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 75 ...
 Plus  side of path:                    1389 steps. Energy=    -388.4956268       time=       4.19
 Minus side of path:                     997 steps. Energy=    -378.8126844       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4956268  9.7487         -378.7469209 0.65763E-01     -378.8126844  51.708  50.693   2.046  70.879
        *NEW* (Placed in 72)                                    Known (#31)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 65_S and 70_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3085 Dev= 0.85% S= 11.66 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                     993 steps. Energy=    -380.1421039       time=       2.12
 Minus side of path:                     995 steps. Energy=    -379.3524336       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1421039  3.2669         -376.8752038  2.4772         -379.3524336   6.497   5.669  33.136   4.376
        *NEW* (Placed in 73)                                    Known (#65)
 Unconnected minimum 73 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 73 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with      3 missing connections, weight=     3423.9    
 decide> The unconnected minima in the chain and their distances are:
    69       13.07     8    72        5.61    49    70       10.05    73 
 

 tryconnect> 105-iteration DNEB run for minima 8_U and 69_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.3050 Dev= 0.59% S= 13.69 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   5.81

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                    1028 steps. Energy=    -380.9821523       time=       2.20
 Minus side of path:                     994 steps. Energy=    -378.0635475       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9821523  2.9345         -378.0476234 0.15924E-01     -378.0635475  14.408  13.541  19.184   7.559
        Known (#68)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 49_U and 72_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2619 Dev= 0.53% S= 6.00 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                     945 steps. Energy=    -388.4956268       time=       2.16
 Minus side of path:                     972 steps. Energy=    -389.4513630       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4956268  2.0045         -386.4911482  2.9602         -389.4513630   6.378   5.617  22.043   6.578
        Known (#72)                                             Known (#49)
 Unconnected minimum 49 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 70_F and 73_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1731 Dev= 0.71% S= 10.60 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                    1008 steps. Energy=    -380.4602372       time=       2.17
 Minus side of path:                     985 steps. Energy=    -380.1421039       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4602372  3.1002         -377.3599886  2.7821         -380.1421039  11.452  10.048  23.623   6.138
        Known (#70)                                             Known (#73)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  46     -381.3469114  2.0150        -379.3319473  2.9460        -382.2779645   6.469   5.657  22.613   6.412
  40     -382.2779645  3.1153        -379.1626631  2.7183        -381.8809747  14.540  12.468  21.497   6.745
  66     -381.8809747  7.2056        -374.6753576  4.6771        -379.3524336  43.575  16.077   2.827  51.284
  76     -379.3524336  2.4772        -376.8752038  3.2669        -380.1421039   6.497   5.669  33.136   4.376
  79     -380.1421039  2.7821        -377.3599886  3.1002        -380.4602372  11.452  10.048  23.623   6.138
  72     -380.4602372  3.1815        -377.2787437  2.4716        -379.7503281   6.369   5.612  33.020   4.391
  45     -379.7503281 0.64579E-01    -379.6857489  9.7656        -389.4513630  50.964  49.960   2.017  71.903
  78     -389.4513630  2.9602        -386.4911482  2.0045        -388.4956268   6.378   5.617  22.043   6.578
  75     -388.4956268  9.7487        -378.7469209 0.65763E-01    -378.8126844  51.708  50.693   2.046  70.879
  22     -378.8126844  1.7885        -377.0242284 0.14869        -377.1729205  22.516  19.664   2.160  67.117
   3     -377.1729205  3.0691        -374.1038656 0.69783        -374.8016959  13.566  11.203  22.351   6.487
  12     -374.8016959 0.88742        -373.9142731  6.1170        -380.0312918  23.840  13.289   2.268  63.927
  20     -380.0312918 0.44640        -379.5848875 0.17364E-01    -379.6022511   5.451   4.732   2.552  56.823
   4     -379.6022511  6.6560        -372.9462572  5.1173        -378.0635475  45.451  18.766   3.009  48.188
  77     -378.0635475 0.15924E-01    -378.0476234  2.9345        -380.9821523  14.408  13.541  19.184   7.559
  73     -380.9821523 0.32787        -380.6542825 0.48103E-01    -380.7023857  22.964  22.339   2.017  71.886
  58     -380.7023857  2.0012        -378.7011360  5.6834        -384.3845214  21.149  14.196   2.990  48.501
  38     -384.3845214  3.4372        -380.9473664  3.3225        -384.2698217  67.363  62.076   2.093  69.267
  54     -384.2698217  2.3464        -381.9234264  1.4350        -383.3584130   7.460   6.854  22.829   6.352
  48     -383.3584130  4.3607        -378.9977250 0.46110        -379.4588227  89.404  72.509   1.904  76.148
  53     -379.4588227  1.4357        -378.0230741  2.3312        -380.3542844   7.693   7.073  25.360   5.718
  11     -380.3542844  1.1917        -379.1625365  1.9442        -381.1067174  48.959  46.907   1.908  75.983
  29     -381.1067174  1.1770        -379.9297459 0.39677        -380.3265186  22.318  21.171   2.010  72.136
  52     -380.3265186 0.18051        -380.1460088  11.928        -392.0737697  66.045  65.134   1.861  77.933
  57     -392.0737697  2.9816        -389.0921799  2.1855        -391.2777124  29.282  25.069   2.771  52.319
  28     -391.2777124  11.648        -379.6298700  4.3134        -383.9433054  84.795  73.595   1.622  89.418
   6     -383.9433054  3.4665        -380.4768126  11.978        -392.4551215  82.412  75.239   1.808  80.193
  17     -392.4551215  2.7000        -389.7551311  3.1512        -392.9063708  14.392  12.366  21.963   6.602
  27     -392.9063708  5.0952        -387.8111374  2.9678        -390.7789595   7.213   6.495  10.254  14.141
  33     -390.7789595 0.81900E-01    -390.6970592 0.13962        -390.8366755   7.235   7.186   5.628  25.764
  16     -390.8366755  4.2188        -386.6178698  2.1703        -388.7882152   9.204   8.286  24.044   6.031
  37     -388.7882152 0.16575        -388.6224661 0.22757        -388.8500329   8.140   8.070   4.679  30.991
  32     -388.8500329  1.8459        -387.0041781 0.10864E-01    -387.0150423   5.733   5.046   4.235  34.239
  42     -387.0150423 0.20040        -386.8146436 0.68865E-01    -386.8835087   7.965   7.776   2.955  49.061
  36     -386.8835087  2.2283        -384.6551766  5.7613        -390.4164351  25.845  23.022   1.790  81.018
  47     -390.4164351  3.5471        -386.8693208 0.44344E-01    -386.9136648   7.085   6.643  25.454   5.696
  51     -386.9136648 0.24596        -386.6677066  1.9514        -388.6191079   9.543   9.226   4.318  33.584
  67     -388.6191079  4.5741        -384.0450373 0.88454E-02    -384.0538827  21.152  20.854   2.083  69.624
  31     -384.0538827  2.2224        -381.8314725 0.19631E-01    -381.8511040   7.909   7.874   2.753  52.668
  35     -381.8511040 0.12926E-01    -381.8381776  4.3493        -386.1874758  15.687  15.336   4.530  32.008
  23     -386.1874758  2.9311        -383.2563642  2.0216        -385.2780020   6.544   5.678  23.791   6.095

 Number of TS in the path       =     41
 Number of cycles               =     18

 Elapsed time=                              1266.15
 OPTIM> # of energy calls=                        976 time=           1.10 %=  0.1
 OPTIM> # of energy+gradient calls=            465317 time=         531.65 %= 42.0
 OPTIM> # of energy+gradient+Hessian calls=      6606 time=          24.62 %=  1.9
