
 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)@comp31.ch.
                 Created on  5/28/12 at 12:35:51 by user: wales       

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -382.2945320     RMS force=    0.9711961287E-06
 OPTIM> Final energy  =    -378.3909776     RMS force=    0.7549428702E-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=     45608.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.73     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1286 Dev= 1.55% S= 41.31 time= 3.87
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):        171
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  19.60

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1889 steps. Energy=    -382.0757911       time=       9.62
 Minus side of path:                    1039 steps. Energy=    -376.8685137       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0757911  5.2802         -376.7955712 0.72942E-01     -376.8685137  57.758  55.416   2.077  69.818
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     988 steps. Energy=    -378.3909776       time=       3.27
 Minus side of path:                    1016 steps. Energy=    -380.6810150       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.3909776 0.99114         -377.3998424  3.2812         -380.6810150   6.535   5.211  32.208   4.502
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     52088.    
 decide> The unconnected minima in the chain and their distances are:
     5       37.35     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1658 Dev= 2.64% S= 42.54 time= 4.82
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  14.14

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -382.0757911       time=       2.39
 Minus side of path:                     999 steps. Energy=    -381.8208211       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0757911  3.0006         -379.0752317  2.7456         -381.8208211   9.620   8.436  25.332   5.724
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     61360.    
 decide> The unconnected minima in the chain and their distances are:
     5       15.91     4     6       38.56     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1640 Dev= 0.20% S= 16.39 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  15.26

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1238 steps. Energy=    -386.3788242       time=       5.00
 Minus side of path:                    2259 steps. Energy=    -391.7150245       time=      15.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3788242  7.9796         -378.3991887  13.316         -391.7150245  81.376  39.002   2.026  71.580
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 6_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0644 Dev= 2.04% S= 41.90 time= 5.01
 Following    3 images are candidates for TS:    3    5   10  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         19
 DNEB run yielded 3 true transition state(s) time=  13.16

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     987 steps. Energy=    -382.4029090       time=       2.16
 Minus side of path:                     997 steps. Energy=    -382.2945320       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4029090 0.52672         -381.8761902 0.41834         -382.2945320   9.943   9.824   1.751  82.802
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     990 steps. Energy=    -384.1993740       time=       2.57
 Minus side of path:                    1000 steps. Energy=    -382.4029090       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1993740  2.3026         -381.8967466 0.50616         -382.4029090  20.376  16.867   2.207  65.697
        *NEW* (Placed in 10)                                    Known (#9)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1178 steps. Energy=    -384.1993740       time=       4.90
 Minus side of path:                     995 steps. Energy=    -381.8208211       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1993740  2.9431         -381.2562554 0.56457         -381.8208211  26.116  23.654   2.386  60.773
        Known (#10)                                             Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4491.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.50     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1470 Dev= 0.09% S= 17.05 time= 0.62
 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=  31.56
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     8047.6    
 decide> The unconnected minima in the chain and their distances are:
     5       15.91     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0618 Dev= 5.03% S= 18.88 time= 20.04
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  12.47

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1334 steps. Energy=    -382.3880626       time=       6.08
 Minus side of path:                    1115 steps. Energy=    -376.8685137       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3880626  6.1639         -376.2242053 0.64431         -376.8685137  43.558  31.047   2.115  68.553
        *NEW* (Placed in 11)                                    Known (#4)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8982.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.50     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0487 Dev= 6.06% S= 20.35 time= 19.90
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  12.92
 isnewts> transition state is the same as number        2 energy=     -377.3998424271
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1002 steps. Energy=    -378.3909776       time=       3.61
 Minus side of path:                    1006 steps. Energy=    -380.6810150       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.3909776 0.99114         -377.3998424  3.2812         -380.6810150   6.536   5.212  31.975   4.535
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1624 steps. Energy=    -380.6552997       time=       7.91
 Minus side of path:                    1744 steps. Energy=    -382.0757911       time=       9.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6552997  4.8320         -375.8232916  6.2525         -382.0757911  83.336  74.928   2.286  63.430
        *NEW* (Placed in 12)                                    Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     10367.    
 decide> The unconnected minima in the chain and their distances are:
     5       21.80    11 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 11_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1445 Dev= 0.92% S= 23.75 time= 1.38
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.82

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1805 steps. Energy=    -382.8544314       time=      10.64
 Minus side of path:                    1027 steps. Energy=    -379.6018018       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8544314  3.8031         -379.0513429 0.55046         -379.6018018  66.265  62.964   1.746  83.035
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     6473.7    
 decide> The unconnected minima in the chain and their distances are:
     5        9.98    14    14       17.63    12 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5272 Dev= 0.20% S= 10.52 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1013 steps. Energy=    -379.6203622       time=       3.32
 Minus side of path:                    1017 steps. Energy=    -379.6018018       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6203622 0.26703         -379.3533354 0.24847         -379.6018018   7.351   6.747   1.615  89.782
        *NEW* (Placed in 15)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 12_S and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1397 Dev= 1.67% S= 19.32 time= 0.95
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.02

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    2227 steps. Energy=    -385.8432518       time=      13.33
 Minus side of path:                    1041 steps. Energy=    -379.6018018       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8432518  8.2448         -377.5984068  2.0034         -379.6018018  64.128  60.832   1.831  79.204
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     6273.7    
 decide> The unconnected minima in the chain and their distances are:
     5        8.28    15    14       17.87    11 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4560 Dev= 0.30% S= 8.84 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        248
 DNEB run yielded 1 true transition state(s) time=  21.46

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     972 steps. Energy=    -377.2206822       time=       2.91
 Minus side of path:                    1382 steps. Energy=    -379.6203622       time=       6.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2206822 0.31197         -376.9087123  2.7116         -379.6203622  50.331  47.242   1.850  78.374
        *NEW* (Placed in 17)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 11_S and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0844 Dev= 0.20% S= 18.27 time= 1.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1015 steps. Energy=    -379.6018018       time=       3.85
 Minus side of path:                    1129 steps. Energy=    -382.3880626       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018 0.11996         -379.4818416  2.9062         -382.3880626  18.434  17.873   3.600  40.275
        Known (#14)                                             Known (#11)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     631.77    
 decide> The unconnected minima in the chain and their distances are:
     2        8.58    15 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3982 Dev= 0.83% S= 9.13 time= 0.16
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.74
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1134.7    
 decide> The unconnected minima in the chain and their distances are:
     5        8.28    15 
 

 tryconnect> 665-iteration DNEB run for minima 5_F and 15_S using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 665 RMS= 0.0785 Dev= 5.00% S= 13.44 time= 13.73
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   7.31

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1046 steps. Energy=    -380.6810150       time=       3.38
 Minus side of path:                    1025 steps. Energy=    -380.9829609       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6810150  2.2173         -378.4637541  2.5192         -380.9829609  16.613   7.869   3.540  40.966
        Known (#5)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1019 steps. Energy=    -383.5362700       time=       3.03
 Minus side of path:                    1024 steps. Energy=    -379.6203622       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5362700  6.1786         -377.3576344  2.2627         -379.6203622  13.686  11.331  21.336   6.796
        *NEW* (Placed in 19)                                    Known (#15)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     59.465    
 decide> The unconnected minima in the chain and their distances are:
    18        3.90    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2871 Dev= 1.06% S= 4.40 time= 0.15
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=  11.18
 isnewts> transition state is the same as number       14 energy=     -376.9087123256
 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:                     947 steps. Energy=    -377.2206822       time=       2.08
 Minus side of path:                    1393 steps. Energy=    -379.6203622       time=       4.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.2206822 0.31197         -376.9087123  2.7116         -379.6203622  50.328  47.239   1.846  78.538
        Known (#17)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     118.93    
 decide> The unconnected minima in the chain and their distances are:
    18        3.90    15 
 

 tryconnect> 280-iteration DNEB run for minima 15_S and 18_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0633 Dev= 3.11% S= 5.85 time= 2.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        210
 DNEB run yielded 1 true transition state(s) time=  20.78
 isnewts> transition state is the same as number       14 energy=     -376.9087123265
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     178.40    
 decide> The unconnected minima in the chain and their distances are:
    18        3.90    15 
 

 tryconnect> 560-iteration DNEB run for minima 15_S and 18_F using 16 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 560 RMS= 0.4840 Dev= 7.55% S= 7.30 time= 9.65
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   7.78

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1036 steps. Energy=    -380.1811353       time=       3.04
 Minus side of path:                    1113 steps. Energy=    -386.0205188       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1811353 0.11957         -380.0615628  5.9590         -386.0205188  26.161  24.875   2.365  61.307
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     244.59    
 decide> The unconnected minima in the chain and their distances are:
    18        6.25    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0175 Dev= 0.55% S= 6.66 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number       12 energy=     -379.3533354309
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     999 steps. Energy=    -379.6203622       time=       3.58
 Minus side of path:                    1013 steps. Energy=    -379.6018018       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6203622 0.26703         -379.3533354 0.24847         -379.6018018   7.351   6.747   1.615  89.786
        Known (#15)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     489.19    
 decide> The unconnected minima in the chain and their distances are:
    18        6.25    14 
 

 tryconnect> 490-iteration DNEB run for minima 14_S and 18_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 490 RMS= 0.2082 Dev= 4.28% S= 9.38 time= 7.50
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.47

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1009 steps. Energy=    -379.6018018       time=       3.45
 Minus side of path:                    1028 steps. Energy=    -380.1030260       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018  2.7116         -376.8901951  3.2128         -380.1030260   7.036   5.031  24.841   5.837
        Known (#14)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     425.91    
 decide> The unconnected minima in the chain and their distances are:
    18        7.52    22 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2443 Dev= 0.22% S= 7.92 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1016 steps. Energy=    -380.2054841       time=       3.79
 Minus side of path:                     995 steps. Energy=    -380.1030260       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2054841 0.28983         -379.9156494 0.18738         -380.1030260   8.790   8.341   1.613  89.900
        *NEW* (Placed in 23)                                    Known (#22)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     507.56    
 decide> The unconnected minima in the chain and their distances are:
    18        7.98    23 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1018 Dev= 0.20% S= 8.38 time= 0.16
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  39.97
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     733.78    
 decide> The unconnected minima in the chain and their distances are:
    18        6.25    14 
 

 tryconnect> 805-iteration DNEB run for minima 14_S and 18_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 805 RMS= 0.1670 Dev= 5.28% S= 9.40 time= 20.21
 Following    2 images are candidates for TS:   11   18  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  10.16

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1059 steps. Energy=    -386.0205188       time=       3.12
 Minus side of path:                    1135 steps. Energy=    -382.6324455       time=       4.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0205188  9.4131         -376.6074297  6.0250         -382.6324455  25.245  17.644   7.359  19.704
        Known (#21)                                             *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     988 steps. Energy=    -380.9829609       time=       3.19
 Minus side of path:                    1033 steps. Energy=    -381.5627876       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9829609 0.16195         -380.8210068 0.74178         -381.5627876  12.870  12.533   1.651  87.821
        Known (#18)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     694.64    
 decide> The unconnected minima in the chain and their distances are:
    25        8.86    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 25_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4874 Dev= 0.28% S= 9.11 time= 0.15
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  13.02
 isnewts> transition state is the same as number       11 energy=     -379.0513428621
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1039 steps. Energy=    -379.6018018       time=       2.29
 Minus side of path:                    1816 steps. Energy=    -382.8544314       time=       8.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018 0.55046         -379.0513429  3.8031         -382.8544314  66.318  63.010   1.746  83.047
        Known (#14)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     814.66    
 decide> The unconnected minima in the chain and their distances are:
    18        6.99    20    20        7.79    15 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2002 Dev= 0.21% S= 7.60 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   7.90
 isnewts> transition state is the same as number       19 energy=     -380.0615628410
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1027 steps. Energy=    -380.1811353       time=       2.41
 Minus side of path:                    1102 steps. Energy=    -386.0205188       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1811353 0.11957         -380.0615628  5.9590         -386.0205188  26.158  24.877   2.360  61.446
        Known (#20)                                             Known (#21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9361 Dev= 0.64% S= 8.58 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  22.71

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1222 steps. Energy=    -382.2732687       time=       4.94
 Minus side of path:                    1165 steps. Energy=    -379.6203622       time=       4.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2732687  3.9950         -378.2782364  1.3421         -379.6203622  57.714  55.619   2.182  66.443
        *NEW* (Placed in 26)                                    Known (#15)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     842.05    
 decide> The unconnected minima in the chain and their distances are:
     2        9.44    19 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4811 Dev= 0.20% S= 9.70 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        171
 DNEB run yielded 1 true transition state(s) time=  12.93

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     990 steps. Energy=    -378.0597434       time=       2.09
 Minus side of path:                    1055 steps. Energy=    -378.3909776       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0597434 0.81077E-01     -377.9786667 0.41231         -378.3909776  25.527  24.936   2.150  67.437
        *NEW* (Placed in 27)                                    Known (#2)
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     851.83    
 decide> The unconnected minima in the chain and their distances are:
    18        7.52    22 
 

 tryconnect> 595-iteration DNEB run for minima 18_F and 22_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 595 RMS= 0.1631 Dev= 4.80% S= 10.74 time= 11.02
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1048 steps. Energy=    -386.0205188       time=       2.42
 Minus side of path:                    1007 steps. Energy=    -383.3438644       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0205188  3.0085         -383.0120114 0.33185         -383.3438644  24.074  23.576   1.964  73.835
        Known (#21)                                             *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 28 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1015.1    
 decide> The unconnected minima in the chain and their distances are:
    18        7.98    23 
 

 tryconnect> 630-iteration DNEB run for minima 18_F and 23_S using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 630 RMS= 0.0819 Dev= 5.52% S= 11.01 time= 12.27
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1057 steps. Energy=    -383.0975916       time=       2.96
 Minus side of path:                    1031 steps. Energy=    -380.9829609       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0975916  5.4491         -377.6484426  3.3345         -380.9829609  14.419  10.257   5.519  26.272
        *NEW* (Placed in 29)                                    Known (#18)
 Unconnected minimum 29 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 29 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     626.22    
 decide> The unconnected minima in the chain and their distances are:
    29        8.56    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.8838 Dev= 0.52% S= 9.71 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1028 steps. Energy=    -380.2054841       time=       2.36
 Minus side of path:                    1009 steps. Energy=    -379.6203622       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2054841  3.3306         -376.8748647  2.7455         -379.6203622   8.266   5.987   8.782  16.511
        Known (#23)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     779.93    
 decide> The unconnected minima in the chain and their distances are:
    29        6.44    28    20        8.00    19 
 

 tryconnect> 70-iteration DNEB run for minima 28_U and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2320 Dev= 0.93% S= 6.91 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     986 steps. Energy=    -383.0975916       time=       3.10
 Minus side of path:                    1016 steps. Energy=    -383.1771228       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0975916 0.43962         -382.6579679 0.51915         -383.1771228   8.922   8.724   1.523  95.205
        Known (#29)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4800 Dev= 0.09% S= 8.77 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1019 steps. Energy=    -383.5362700       time=       2.74
 Minus side of path:                    1042 steps. Energy=    -380.1811353       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5362700  6.5081         -377.0281921  3.1529         -380.1811353   9.721   8.007  28.768   5.040
        Known (#19)                                             Known (#20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 30 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     534.15    
 decide> The unconnected minima in the chain and their distances are:
    29        6.44    28 
 

 tryconnect> 490-iteration DNEB run for minima 28_S and 29_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 490 RMS= 1.6185 Dev= 5.46% S= 7.66 time= 7.68
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.46

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1089 steps. Energy=    -384.1708692       time=       4.00
 Minus side of path:                    1024 steps. Energy=    -381.7609968       time=       3.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1708692  4.2501         -379.9207896  1.8402         -381.7609968  32.345  31.022   1.872  77.472
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 32 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     460.57    
 decide> The unconnected minima in the chain and their distances are:
    30        6.07    32    32        6.19    22 
 

 tryconnect> 70-iteration DNEB run for minima 30_F and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3159 Dev= 0.46% S= 6.33 time= 0.17
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1008 steps. Energy=    -381.7609968       time=       2.33
 Minus side of path:                    1058 steps. Energy=    -385.6887448       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7609968 0.53071         -381.2302832  4.4585         -385.6887448   9.688   8.119   2.334  62.113
        Known (#32)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 22_S and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1485 Dev= 0.24% S= 6.39 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1029 steps. Energy=    -380.1030260       time=       3.52
 Minus side of path:                    1083 steps. Energy=    -385.6887448       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1030260 0.22452         -379.8785010  5.8102         -385.6887448  12.749  10.467   3.896  37.222
        Known (#22)                                             Known (#33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 33 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     446.51    
 decide> The unconnected minima in the chain and their distances are:
    30        6.07    32 
 

 tryconnect> 455-iteration DNEB run for minima 30_F and 32_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 455 RMS= 0.0410 Dev= 6.41% S= 9.11 time= 6.37
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1018 steps. Energy=    -385.5752276       time=       2.78
 Minus side of path:                    1037 steps. Energy=    -384.1708692       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5752276  5.1704         -380.4048169  3.7661         -384.1708692  25.945  12.477   2.046  70.874
        *NEW* (Placed in 34)                                    Known (#31)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 34 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     601.99    
 decide> The unconnected minima in the chain and their distances are:
    30        8.44    22 
 

 tryconnect> 70-iteration DNEB run for minima 22_S and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.4349 Dev= 0.71% S= 8.82 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.17
 isnewts> transition state is the same as number       36 energy=     -379.8785010473
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1020 steps. Energy=    -380.1030260       time=       2.89
 Minus side of path:                    1072 steps. Energy=    -385.6887448       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1030260 0.22452         -379.8785010  5.8102         -385.6887448  12.748  10.468   3.895  37.230
        Known (#22)                                             Known (#33)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 34 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     613.74    
 decide> The unconnected minima in the chain and their distances are:
     2        8.50    20 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2697 Dev= 0.49% S= 9.06 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.00
 isnewts> transition state is the same as number       33 energy=     -377.0281920944
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1018 steps. Energy=    -383.5362700       time=       2.76
 Minus side of path:                     998 steps. Energy=    -380.1811352       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5362700  6.5081         -377.0281921  3.1529         -380.1811352   9.720   8.008  28.700   5.052
        Known (#19)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 34 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     628.52    
 decide> The unconnected minima in the chain and their distances are:
    30        8.57    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9638 Dev= 1.68% S= 9.70 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.25
 isnewts> transition state is the same as number       15 energy=     -379.4818415918
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 40 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1015 steps. Energy=    -379.6018018       time=       2.28
 Minus side of path:                    1140 steps. Energy=    -382.3880626       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6018018 0.11996         -379.4818416  2.9062         -382.3880626  18.434  17.873   3.598  40.306
        Known (#14)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 34 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     669.76    
 decide> The unconnected minima in the chain and their distances are:
    30        6.07    32 
 

 tryconnect> 805-iteration DNEB run for minima 30_F and 32_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0349 Dev= 4.78% S= 10.54 time= 20.24
 Following    2 images are candidates for TS:    8   12  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   8.83
 isnewts> transition state is the same as number       37 energy=     -380.4048168765
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       34 energy=     -379.9207896206
 tryconnect> Try the path again for ts      2 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:                    1049 steps. Energy=    -384.1708692       time=       4.38
 Minus side of path:                    1005 steps. Energy=    -385.5752276       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1708692  3.7661         -380.4048169  5.1704         -385.5752276  25.945  12.476   2.041  71.052
        Known (#31)                                             Known (#34)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 42 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1016 steps. Energy=    -381.7609968       time=       3.93
 Minus side of path:                    1078 steps. Energy=    -384.1708692       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7609968  1.8402         -379.9207896  4.2501         -384.1708692  32.345  31.022   1.872  77.464
        Known (#32)                                             Known (#31)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 34 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     684.15    
 decide> The unconnected minima in the chain and their distances are:
    18        6.99    20 
 

 tryconnect> 560-iteration DNEB run for minima 18_F and 20_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 560 RMS= 0.0252 Dev= 1.29% S= 9.06 time= 9.72
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   6.43
 isnewts> transition state is the same as number       19 energy=     -380.0615628410
 tryconnect> Will not repeat search for TS      1 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 34 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     790.36    
 decide> The unconnected minima in the chain and their distances are:
    29        9.25    32 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3557 Dev= 0.26% S= 9.44 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     973 steps. Energy=    -381.6993816       time=       2.08
 Minus side of path:                     983 steps. Energy=    -381.7609968       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6993816 0.27596         -381.4234253 0.33757         -381.7609968   7.865   7.154   1.587  91.344
        *NEW* (Placed in 35)                                    Known (#32)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 35 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     253.61    
 decide> The unconnected minima in the chain and their distances are:
    29        6.33    35 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 35_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2708 Dev= 0.49% S= 6.57 time= 0.15
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     991 steps. Energy=    -382.3543298       time=       2.14
 Minus side of path:                     983 steps. Energy=    -381.6993816       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3543298  1.0420         -381.3122869 0.38709         -381.6993816   8.356   8.010   2.668  54.358
        *NEW* (Placed in 36)                                    Known (#35)
 Unconnected minimum 36 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 36 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     200.31    
 decide> The unconnected minima in the chain and their distances are:
    29        5.85    36 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 36_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4070 Dev= 0.48% S= 6.17 time= 0.15
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   8.86

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1003 steps. Energy=    -380.9393955       time=       2.51
 Minus side of path:                    1180 steps. Energy=    -382.3543298       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9393955 0.10696         -380.8324393  1.5219         -382.3543298  34.584  34.193   1.747  82.994
        *NEW* (Placed in 37)                                    Known (#36)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 37 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     400.62    
 decide> The unconnected minima in the chain and their distances are:
    29        5.85    36 
 

 tryconnect> 455-iteration DNEB run for minima 29_F and 36_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 455 RMS= 0.0697 Dev= 5.91% S= 8.64 time= 6.47
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.85
 isnewts> transition state is the same as number       44 energy=     -381.3122868764
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     997 steps. Energy=    -382.3543298       time=       2.14
 Minus side of path:                     999 steps. Energy=    -381.6993816       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3543298  1.0420         -381.3122869 0.38709         -381.6993816   8.356   8.010   2.668  54.357
        Known (#36)                                             Known (#35)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 37 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     507.21    
 decide> The unconnected minima in the chain and their distances are:
    29        6.33    35 
 

 tryconnect> 490-iteration DNEB run for minima 29_F and 35_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 490 RMS= 0.0598 Dev= 17.92% S= 9.44 time= 7.47
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.99
 isnewts> transition state is the same as number       44 energy=     -381.3122868691
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 37 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     600.92    
 decide> The unconnected minima in the chain and their distances are:
    29        5.85    36 
 

 tryconnect> 805-iteration DNEB run for minima 29_F and 36_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 805 RMS= 0.2138 Dev= 7.67% S= 7.63 time= 20.42
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.87
 isnewts> transition state is the same as number       37 energy=     -380.4048168765
 tryconnect> Will not repeat search for TS      1 same as TS     37
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 37 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     760.82    
 decide> The unconnected minima in the chain and their distances are:
    29        6.33    35 
 

 tryconnect> 805-iteration DNEB run for minima 29_F and 35_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 1.4792 Dev= 6.86% S= 8.95 time= 20.50
 Following    2 images are candidates for TS:   11   17  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   9.34
 isnewts> transition state is the same as number       37 energy=     -380.4048168765
 tryconnect> Will not repeat search for TS      1 same as TS     37
 isnewts> transition state is the same as number       44 energy=     -381.3122868764
 tryconnect> Will not repeat search for TS      2 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 37 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     801.23    
 decide> The unconnected minima in the chain and their distances are:
    29        6.44    28 
 

 tryconnect> 805-iteration DNEB run for minima 28_S and 29_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.3509 Dev= 3.00% S= 7.59 time= 20.42
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.77
 isnewts> transition state is the same as number       34 energy=     -379.9207896206
 tryconnect> Will not repeat search for TS      1 same as TS     34
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 37 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     808.80    
 decide> The unconnected minima in the chain and their distances are:
    29        9.32    23 
 

 tryconnect> 70-iteration DNEB run for minima 23_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5230 Dev= 0.23% S= 9.58 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1013 steps. Energy=    -383.7208043       time=       2.29
 Minus side of path:                    1008 steps. Energy=    -382.3543298       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7208043  3.2791         -380.4416802  1.9126         -382.3543298   7.450   6.906   2.211  65.573
        *NEW* (Placed in 38)                                    Known (#36)
 Unconnected minimum 38 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 38 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     323.72    
 decide> The unconnected minima in the chain and their distances are:
    29        6.87    38 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 38_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3872 Dev= 0.80% S= 7.28 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=  16.50

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1035 steps. Energy=    -379.8507231       time=       3.34
 Minus side of path:                    1529 steps. Energy=    -385.1332628       time=       7.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8507231 0.56839         -379.2823340  5.8509         -385.1332628  63.932  57.534   1.822  79.567
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 40 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     647.44    
 decide> The unconnected minima in the chain and their distances are:
    29        6.87    38 
 

 tryconnect> 525-iteration DNEB run for minima 29_F and 38_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 525 RMS= 0.1170 Dev= 5.03% S= 10.15 time= 8.80
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):        131
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=  16.16

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1013 steps. Energy=    -385.1332628       time=       3.12
 Minus side of path:                     979 steps. Energy=    -383.0975916       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1332628  2.6483         -382.4849691 0.61262         -383.0975916  18.363  17.010   3.072  47.198
        Known (#40)                                             Known (#29)
 Unconnected minimum 40 found its way to F set.

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1018 steps. Energy=    -383.7208043       time=       2.34
 Minus side of path:                    1007 steps. Energy=    -382.3543298       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7208043  2.6157         -381.1050790  1.2493         -382.3543298   7.803   7.063   2.776  52.242
        Known (#38)                                             Known (#36)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 40 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     827.38    
 decide> The unconnected minima in the chain and their distances are:
     5        9.39    20 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8543 Dev= 0.33% S= 9.72 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.42
 isnewts> transition state is the same as number       19 energy=     -380.0615628410
 tryconnect> Will not repeat search for TS      1 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 40 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     917.68    
 decide> The unconnected minima in the chain and their distances are:
    29        9.72    22 
 

 tryconnect> 70-iteration DNEB run for minima 22_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6893 Dev= 0.31% S= 10.01 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.42
 isnewts> transition state is the same as number       22 energy=     -379.9156493861
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 51 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1006 steps. Energy=    -380.2054841       time=       2.18
 Minus side of path:                    1025 steps. Energy=    -380.1030260       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2054841 0.28983         -379.9156494 0.18738         -380.1030260   8.790   8.341   1.613  89.902
        Known (#23)                                             Known (#22)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 40 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     971.16    
 decide> The unconnected minima in the chain and their distances are:
    29        6.87    38 
 

 tryconnect> 805-iteration DNEB run for minima 29_F and 38_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 805 RMS= 0.3389 Dev= 4.85% S= 9.04 time= 20.33
 Following    2 images are candidates for TS:    8   13  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  22.54
 isnewts> transition state is the same as number       50 energy=     -381.1050790391
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 52 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -382.3543298       time=       2.16
 Minus side of path:                    1012 steps. Energy=    -383.7208043       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3543298  1.2493         -381.1050790  2.6157         -383.7208043   7.803   7.062   2.773  52.288
        Known (#36)                                             Known (#38)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 40 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     998.39    
 decide> The unconnected minima in the chain and their distances are:
    18        9.99    35 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 35_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.1969 Dev= 3.30% S= 11.05 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.13

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1049 steps. Energy=    -380.9829609       time=       2.46
 Minus side of path:                    1124 steps. Energy=    -379.1412967       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9829609  5.2704         -375.7125397  3.4288         -379.1412967  22.926  13.337   1.941  74.718
        Known (#18)                                             *NEW* (Placed in 41)
 Unconnected minimum 41 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 41 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     908.97    
 decide> The unconnected minima in the chain and their distances are:
    41        9.69    36 
 

 tryconnect> 70-iteration DNEB run for minima 36_S and 41_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8579 Dev= 1.28% S= 10.70 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1004 steps. Energy=    -379.1412967       time=       2.18
 Minus side of path:                    1013 steps. Energy=    -376.5599536       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.1412967  3.3645         -375.7767888 0.78316         -376.5599536  13.003   8.646   3.463  41.874
        Known (#41)                                             *NEW* (Placed in 42)
 Unconnected minimum 42 found its way to F set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              1219.60
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            464025 time=         493.60 %= 40.5
 OPTIM> # of energy+gradient+Hessian calls=      4652 time=          20.61 %=  1.7
