
 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> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 10:36:20 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -380.1934631     RMS force=    0.9683759579E-06
 OPTIM> Final energy  =    -393.5152156     RMS force=    0.9313498148E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      73.35619057    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.38154E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1255 fraction=    0.990000 images=     7 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1280 steps, energy/image=    -205.6325638     RMS=12.00990355     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   73.61     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.5674587520E-01
 Double-ended search iterations= 770 RMS= 0.0481 Dev= 6.24% S= 92.53 time= 20.79
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  13.35

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1096 steps. Energy=    -393.5152156       time=       5.26
 Minus side of path:                     960 steps. Energy=    -386.8097576       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.5152156  7.5656         -385.9496472 0.86011         -386.8097576  32.132  30.395   2.146  67.583
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.31041E+06
 decide> The unconnected minima in the chain and their distances are:
     3       67.64     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    864 fraction=    0.990000 images=     6 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    889 steps, energy/image=    -361.5980007     RMS=1.259641144     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   71.34     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.4446187806E-01
 Double-ended search iterations= 735 RMS= 0.0467 Dev= 5.95% S= 84.98 time= 18.28
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.69
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.62081E+06
 decide> The unconnected minima in the chain and their distances are:
     3       67.64     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    201 fraction=    0.990000 images=    17 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    226 steps, energy/image=    -359.8453245     RMS=1.205351906     images=  18
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   141.5     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.1161 Dev= 3.54% S= 73.22 time= 22.15
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        226
 DNEB run yielded 1 true transition state(s) time=  16.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1167 steps. Energy=    -392.5508536       time=       3.20
 Minus side of path:                    1264 steps. Energy=    -389.5240203       time=       3.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5508536  6.9702         -385.5806066  3.9434         -389.5240203  50.818  38.674   2.214  65.486
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.16424E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    92   93 from     0.24971E-01 to     0.25213E-01 ref=     2.1099    
 checkperc> Increasing con cutoff atoms   110  113 from     0.35448E-02 to     0.39862E-02 ref=     1.5239    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.37039E+06
 decide> The unconnected minima in the chain and their distances are:
     2        4.59     4     4       71.74     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   143
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -377.1791691     RMS=11.36099935     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   12.44     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.0855 Dev= 0.50% S= 4.64 time= 0.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     946 steps. Energy=    -392.6501930       time=       2.20
 Minus side of path:                     895 steps. Energy=    -392.5508536       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930 0.11375         -392.5364437 0.14410E-01     -392.5508536   1.033   1.030  39.393   3.681
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    92   93 from     0.25213E-01 to     0.25216E-01 ref=     2.1099    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     4
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    989 fraction=    0.990000 images=     7 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1014 steps, energy/image=    -351.8025509     RMS=.7028028389     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   73.48     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 770 RMS= 0.0343 Dev= 3.73% S= 83.95 time= 20.12
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   7.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     937 steps. Energy=    -392.6501930       time=       2.10
 Minus side of path:                     982 steps. Energy=    -393.5152156       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930 0.15267         -392.4975239  1.0177         -393.5152156   4.944   4.561   4.332  33.469
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.37108E+06
 decide> The unconnected minima in the chain and their distances are:
     6       71.79     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    889 fraction=    0.990000 images=     7 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    914 steps, energy/image=    -347.3370676     RMS=.9051675301     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   73.88     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.3159822664E-01
 Double-ended search iterations= 770 RMS= 0.0799 Dev= 5.90% S= 88.20 time= 20.06
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=  14.49

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1042 steps. Energy=    -392.6501930       time=       2.53
 Minus side of path:                    1018 steps. Energy=    -395.0841347       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930  4.3472         -388.3030045  6.7811         -395.0841347  28.475  23.704   2.851  50.867
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     1    5 from     0.43016E-01 to     0.55650E-01 ref=     1.9477    
 checkperc> Increasing con cutoff atoms     1    7 from     0.59361E-01 to     0.82660E-01 ref=     1.7132    
 checkperc> Increasing con cutoff atoms     2    3 from     0.84370E-02 to     0.92534E-02 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    4 from     0.20158E-01 to     0.20228E-01 ref=     1.7354    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64589E-01 to     0.66109E-01 ref=     2.0118    
 checkperc> Increasing con cutoff atoms     5    7 from     0.36959E-01 to     0.38665E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms     6    8 from     0.20619E-01 to     0.25842E-01 ref=     1.9418    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.10729E-01 ref=     1.0474    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.56267E+06
 decide> The unconnected minima in the chain and their distances are:
     5       82.44     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1128 fraction=    0.990000 images=    10 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1153 steps, energy/image=     848.5256001     RMS=22.58159678     images=  11
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   91.99     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4446187806E-01
 Double-ended search iterations= 805 RMS= 0.0424 Dev= 6.00% S= 113.74 time= 22.42
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.45

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1019 steps. Energy=    -379.4122414       time=       2.13
 Minus side of path:                    1032 steps. Energy=    -380.0961663       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.4122414 0.11596         -379.2962848 0.79988         -380.0961663  21.480  20.841   2.583  56.144
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.24366E+06
 decide> The unconnected minima in the chain and their distances are:
     3       62.40     8     9        1.02     1 
 

 tryconnect> Interpolation for minima 3_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    716 fraction=    0.990000 images=     6 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    741 steps, energy/image=    -358.0074961     RMS=1.504062159     images=   7
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   65.25     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 665 RMS= 0.0748 Dev= 6.08% S= 73.38 time= 14.59
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=   8.37
 isnewts> transition state is the same as number        6 energy=     -379.2962847548
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1024 steps. Energy=    -380.0961663       time=       2.24
 Minus side of path:                    1025 steps. Energy=    -379.4122414       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0961663 0.79988         -379.2962848 0.11596         -379.4122414  21.481  20.843   2.577  56.271
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -376.3782465     RMS=.2890876833E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   2.777     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.0427 Dev= 2.00% S= 1.02 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     967 steps. Energy=    -380.1934631       time=       1.98
 Minus side of path:                     996 steps. Energy=    -380.0961663       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.11254         -380.0809215 0.15245E-01     -380.0961663   1.019   1.016  37.481   3.869
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.30865E+06
 decide> The unconnected minima in the chain and their distances are:
     3       67.51     9 
 

 tryconnect> Interpolation for minima 3_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    803 fraction=    0.990000 images=     6 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    828 steps, energy/image=    -341.0349946     RMS=1.007953932     images=   7
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   69.98     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.1505637004    
 Double-ended search iterations= 700 RMS= 0.0787 Dev= 4.79% S= 82.23 time= 16.42
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.72
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.32643E+06
 decide> The unconnected minima in the chain and their distances are:
     4       68.79     8 
 

 tryconnect> Interpolation for minima 4_F and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    629 fraction=    0.990000 images=     7 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    654 steps, energy/image=    -343.4764798     RMS=1.065694507     images=   8
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   71.11     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 735 RMS= 0.0582 Dev= 8.30% S= 87.51 time= 18.13
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        181
 DNEB run yielded 1 true transition state(s) time=  15.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    2015 steps. Energy=    -384.9549538       time=       8.37
 Minus side of path:                    1004 steps. Energy=    -378.4878320       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9549538  7.0137         -377.9412453 0.54659         -378.4878320  50.314  42.398   1.777  81.598
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    65   70 from     0.94185E-01 to     0.95008E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms     9   13 from     0.13584E-01 to     0.14083E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    27   29 from     0.33634E-02 to     0.37030E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    29   35 from     0.16666E-01 to     0.19049E-01 ref=     2.4050    
 checkperc> Increasing con cutoff atoms    29   36 from     0.34262E-01 to     0.36196E-01 ref=     2.4537    
 checkperc> Increasing con cutoff atoms    29   37 from     0.88586E-01 to     0.89453E-01 ref=     2.5831    
 checkperc> Increasing con cutoff atoms    50   54 from     0.19082E-01 to     0.19558E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    52   54 from     0.52790E-02 to     0.57681E-02 ref=     1.4560    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.13631E+06
 decide> The unconnected minima in the chain and their distances are:
     6       41.63    11    10       39.95     1 
 

 tryconnect> Interpolation for minima 6_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    300 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    325 steps, energy/image=    -237.8678990     RMS=13.22753383     images=   6
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   45.22     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 455 RMS= 0.1681 Dev= 5.36% S= 54.40 time= 7.55
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=  12.52

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1025 steps. Energy=    -384.5540878       time=       2.35
 Minus side of path:                     989 steps. Energy=    -384.9821841       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5540878  3.5840         -380.9700522  4.0121         -384.9821841  21.089  18.977   2.523  57.480
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    65   70 from     0.95008E-01 to     0.95384E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    87   88 from     0.20299E-01 to     0.21389E-01 ref=     1.6892    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    408 fraction=    0.990000 images=     5 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    433 steps, energy/image=    -336.9043281     RMS=1.324158356     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   42.72     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0413 Dev= 3.84% S= 45.54 time= 5.68
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=   9.27

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1039 steps. Energy=    -380.1934631       time=       2.24
 Minus side of path:                    1045 steps. Energy=    -385.0473946       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.61441         -379.5790581  5.4683         -385.0473946  19.235  14.894   3.367  43.064
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1043 steps. Energy=    -385.0473946       time=       2.26
 Minus side of path:                    1088 steps. Energy=    -385.0497739       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0473946  1.4278         -383.6196226  1.4302         -385.0497739  38.843  35.321   1.778  81.562
        Known (#14)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     73481.    
 decide> The unconnected minima in the chain and their distances are:
     4       41.84    11    10        1.02    15 
 

 tryconnect> Interpolation for minima 4_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    327 fraction=    0.990000 images=     5 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    352 steps, energy/image=    -218.4696799     RMS=19.89951370     images=   6
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   49.28     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 490 RMS= 0.2405 Dev= 3.72% S= 48.21 time= 8.74
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        185
 DNEB run yielded 1 true transition state(s) time=  12.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     961 steps. Energy=    -387.9702984       time=       2.17
 Minus side of path:                    1018 steps. Energy=    -393.5152156       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9702984 0.26453         -387.7057685  5.8094         -393.5152156  21.669  21.010   2.227  65.103
        *NEW* (Placed in 16)                                    Known (#2)
 checkperc> Increasing con cutoff atoms    40   45 from     0.16424E-02 to     0.17920E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    40   47 from     0.58663E-02 to     0.61865E-02 ref=     3.4444    
 checkperc> Increasing con cutoff atoms    40   48 from     0.90324E-02 to     0.91271E-02 ref=     3.6642    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18408E-02 to     0.18729E-02 ref=     2.1533    
 checkperc> Increasing con cutoff atoms    43   44 from     0.82294E-02 to     0.85236E-02 ref=     3.6061    
 checkperc> Increasing con cutoff atoms    43   45 from     0.69970E-02 to     0.71233E-02 ref=     3.5232    
 checkperc> Increasing con cutoff atoms    43   46 from     0.21020E-01 to     0.21054E-01 ref=     4.3946    
 checkperc> Increasing con cutoff atoms    44   48 from     0.10893E-01 to     0.11014E-01 ref=     4.4865    
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 10_U and 15_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -381.1015578     RMS=.6781473710E-01 images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     10    15 dist=   1.783     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0568 Dev= 1.53% S= 1.02 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.26

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     971 steps. Energy=    -384.9549538       time=       2.08
 Minus side of path:                     982 steps. Energy=    -385.0497739       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9549538 0.16251E-01     -384.9387030 0.11107         -385.0497739   1.019   1.016  39.427   3.678
        Known (#10)                                             Known (#15)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     65861.    
 decide> The unconnected minima in the chain and their distances are:
    16       40.34    11 
 

 tryconnect> Interpolation for minima 11_S and 16_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    560 fraction=    0.990000 images=     4 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    585 steps, energy/image=    -301.4146938     RMS=2.460066883     images=   5
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     11    16 dist=   43.63     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0533 Dev= 3.05% S= 50.98 time= 7.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=   8.33

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1443 steps. Energy=    -385.0473946       time=       4.24
 Minus side of path:                    1186 steps. Energy=    -382.3283106       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0473946  7.1706         -377.8768240  4.4515         -382.3283106  61.520  58.556   1.766  82.118
        Known (#14)                                             *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    65   70 from     0.95384E-01 to     0.95671E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    66   69 from     0.11906E-01 to     0.29983E-01 ref=     1.9735    
 checkperc> Increasing con cutoff atoms    67   68 from     0.19858E-01 to     0.21706E-01 ref=     2.1927    
 checkperc> Increasing con cutoff atoms    67   69 from     0.48122E-01 to     0.82900E-01 ref=     2.3551    
 checkperc> Increasing con cutoff atoms    68   69 from     0.28802E-02 to     0.36841E-02 ref=    0.98030    
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     28880.    
 decide> The unconnected minima in the chain and their distances are:
    16       30.65    17 
 

 tryconnect> Interpolation for minima 16_F and 17_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    463 fraction=    0.990000 images=     9 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    488 steps, energy/image=    -176.3080834     RMS=7.710311958     images=  10
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     16    17 dist=   78.36     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0399 Dev= 1.27% S= 34.55 time= 23.26
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1310 steps. Energy=    -387.2712133       time=       3.73
 Minus side of path:                     975 steps. Energy=    -381.8462331       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  5.4564         -381.8148349 0.31398E-01     -381.8462331  15.633  14.599   2.103  68.965
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    64   71 from     0.57758E-02 to     0.57798E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    71   73 from     0.79107E-02 to     0.82840E-02 ref=     1.3337    
 checkperc> Increasing con cutoff atoms    71   74 from     0.18279E-01 to     0.23168E-01 ref=     1.9983    
 checkperc> Increasing con cutoff atoms    71   75 from     0.28842E-01 to     0.49751E-01 ref=     2.4627    
 checkperc> Increasing con cutoff atoms    72   73 from     0.25948E-01 to     0.26597E-01 ref=     2.2547    
 checkperc> Increasing con cutoff atoms    72   75 from     0.67402E-01 to     0.11341     ref=     2.8163    
 checkperc> Increasing con cutoff atoms    73   75 from     0.83456E-02 to     0.10796E-01 ref=     1.4550    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     8742.1    
 decide> The unconnected minima in the chain and their distances are:
    16       17.15    18    19       15.43    17 
 

 tryconnect> Interpolation for minima 16_F and 18_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -379.0117945     RMS=5.412918650     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     16    18 dist=   22.48     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0578 Dev= 0.41% S= 17.28 time= 1.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     932 steps. Energy=    -387.2712133       time=       2.05
 Minus side of path:                    1481 steps. Energy=    -390.2546329       time=       4.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133 0.62679E-01     -387.2085347  3.0461         -390.2546329  41.862  41.062   2.261  64.127
        Known (#18)                                             *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms     9   11 from     0.30632E-02 to     0.30725E-02 ref=     1.3336    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 17_S and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -361.1508708     RMS=13.61642273     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     17    19 dist=   21.26     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0307 Dev= 0.43% S= 15.27 time= 1.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     970 steps. Energy=    -382.3259347       time=       2.13
 Minus side of path:                     956 steps. Energy=    -381.8462331       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3259347 0.58436         -381.7415795 0.10465         -381.8462331  15.421  15.284   1.617  89.679
        *NEW* (Placed in 21)                                    Known (#19)
 checkperc> Increasing con cutoff atoms    65   70 from     0.95671E-01 to     0.97858E-01 ref=     2.6336    
 checkperc> Increasing con cutoff atoms    67   68 from     0.21706E-01 to     0.22057E-01 ref=     2.1927    
 checkperc> Increasing con cutoff atoms    67   69 from     0.82900E-01 to     0.83651E-01 ref=     2.3551    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5725.9    
 decide> The unconnected minima in the chain and their distances are:
    16       17.87    19    21        1.48    17 
 

 tryconnect> Interpolation for minima 16_F and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -279.0794932     RMS=26.15803855     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     16    19 dist=   24.29     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.4450 Dev= 2.16% S= 18.63 time= 2.22
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.33
 isnewts> transition state is the same as number       16 energy=     -381.8148349079
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1327 steps. Energy=    -387.2712133       time=       3.82
 Minus side of path:                     980 steps. Energy=    -381.8462331       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  5.4564         -381.8148349 0.31398E-01     -381.8462331  15.632  14.598   2.100  69.056
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 17_S and 21_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -378.4844042     RMS=.2664826858E-01 images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     17    21 dist=   1.845     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0269 Dev= 0.08% S= 1.48 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.77

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     970 steps. Energy=    -382.3283106       time=       2.11
 Minus side of path:                     977 steps. Energy=    -382.3259347       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3283106 0.37068E-01     -382.2912421 0.34693E-01     -382.3259347   1.482   1.477   4.837  29.979
        Known (#17)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     10116.    
 decide> The unconnected minima in the chain and their distances are:
    16       17.15    18 
 

 tryconnect> Interpolation for minima 16_F and 18_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -213.8384012     RMS=270.1169863     images=  15
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     16    18 dist=   26.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5404369067E-01
 Double-ended search iterations= 805 RMS= 0.0109 Dev= 3.19% S= 18.85 time= 23.87
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.69
 isnewts> transition state is the same as number       17 energy=     -387.2085347168
 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:                     959 steps. Energy=    -387.2712133       time=       2.14
 Minus side of path:                    1514 steps. Energy=    -390.2546329       time=       4.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133 0.62679E-01     -387.2085347  3.0461         -390.2546329  41.907  41.107   2.226  65.128
        Known (#18)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     11445.    
 decide> The unconnected minima in the chain and their distances are:
    16       17.87    19 
 

 tryconnect> Interpolation for minima 16_F and 19_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=    16 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -291.8434934     RMS=10.57715781     images=  16
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     16    19 dist=   47.46     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0155 Dev= 6.56% S= 27.82 time= 23.71
 Following    1 images are candidates for TS:   23  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.85
 isnewts> transition state is the same as number       16 energy=     -381.8148349079
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     14002.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.08    18 
 

 tryconnect> Interpolation for minima 6_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    108 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    133 steps, energy/image=    -157.0277290     RMS=21.48073294     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      6    18 dist=   30.65     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1843 Dev= 2.84% S= 26.62 time= 3.70
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):        130
 DNEB run yielded 2 true transition state(s) time=  11.74
 isnewts> transition state is the same as number        4 energy=     -392.4975239193
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       17 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      2 same as TS     17

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     931 steps. Energy=    -392.6501930       time=       2.09
 Minus side of path:                    1001 steps. Energy=    -393.5152156       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930 0.15267         -392.4975239  1.0177         -393.5152156   4.944   4.561   4.332  33.471
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     14177.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.18    18 
 

 tryconnect> Interpolation for minima 4_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    170 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    195 steps, energy/image=     3969.472379     RMS=19.70177713     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      4    18 dist=   31.82     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.0541 Dev= 2.04% S= 26.29 time= 3.68
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):        113
 DNEB run yielded 2 true transition state(s) time=  10.56
 isnewts> transition state is the same as number        4 energy=     -392.4975239187
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       17 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      2 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     14382.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29    18 
 

 tryconnect> Interpolation for minima 2_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -354.0834185     RMS=12.47637853     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      2    18 dist=   30.17     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 315 RMS= 0.0527 Dev= 1.85% S= 25.58 time= 3.69
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   5.98
 isnewts> transition state is the same as number       17 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     20848.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.50    19 
 

 tryconnect> Interpolation for minima 6_F and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -335.8707507     RMS=16.40954031     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      6    19 dist=   32.44     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.6484 Dev= 2.08% S= 32.23 time= 3.69
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    9  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.52
 isnewts> transition state is the same as number       16 energy=     -381.8148349077
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     21288.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.69    19 
 

 tryconnect> Interpolation for minima 4_F and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -343.7708795     RMS=13.51404532     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      4    19 dist=   33.79     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 350 RMS= 0.0982 Dev= 1.67% S= 31.62 time= 4.52
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:   10  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.46
 isnewts> transition state is the same as number       16 energy=     -381.8148349081
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     23812.    
 decide> The unconnected minima in the chain and their distances are:
    16       28.74    20 
 

 tryconnect> Interpolation for minima 16_F and 20_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    101 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    126 steps, energy/image=    -348.8539352     RMS=11.51765402     images=   4
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     16    20 dist=   35.13     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0346 Dev= 0.52% S= 29.98 time= 4.67
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     870 steps. Energy=    -387.9702984       time=       1.85
 Minus side of path:                    1345 steps. Energy=    -390.1447657       time=       4.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9702984 0.10909E-04     -387.9702875  2.1745         -390.1447657  28.526  28.485   3.053  47.488
        Known (#16)                                             *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms    40   45 from     0.17920E-02 to     0.18069E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18729E-02 to     0.18831E-02 ref=     2.1533    
 checkperc> Increasing con cutoff atoms    43   44 from     0.85236E-02 to     0.87016E-02 ref=     3.6061    
 checkperc> Increasing con cutoff atoms    43   45 from     0.71233E-02 to     0.73233E-02 ref=     3.5232    
 checkperc> Increasing con cutoff atoms    43   46 from     0.21054E-01 to     0.21090E-01 ref=     4.3946    
 checkperc> Increasing con cutoff atoms    44   48 from     0.11014E-01 to     0.11252E-01 ref=     4.4865    
 checkperc> Increasing con cutoff atoms    44   49 from     0.99759E-02 to     0.10082E-01 ref=     4.4288    
 checkperc> Increasing con cutoff atoms    45   48 from     0.82987E-02 to     0.84837E-02 ref=     4.0115    
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1.1639    
 decide> The unconnected minima in the chain and their distances are:
    22        1.05    20 
 

 tryconnect> Interpolation for minima 20_S and 22_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -386.3484475     RMS=.1161275232E-01 images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     20    22 dist=   1.802     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0351 Dev= 0.70% S= 1.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     923 steps. Energy=    -390.1447657       time=       2.10
 Minus side of path:                     937 steps. Energy=    -390.2546329       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1447657 0.11010E-01     -390.1337555 0.12088         -390.2546329   1.054   1.051  39.801   3.643
        Known (#22)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -380.1934631 0.61441        -379.5790581  5.4683        -385.0473946  19.235  14.894   3.367  43.064
  15     -385.0473946  7.1706        -377.8768240  4.4515        -382.3283106  61.520  58.556   1.766  82.118
  20     -382.3283106 0.37068E-01    -382.2912421 0.34693E-01    -382.3259347   1.482   1.477   4.837  29.979
  18     -382.3259347 0.58436        -381.7415795 0.10465        -381.8462331  15.421  15.284   1.617  89.679
  16     -381.8462331 0.31398E-01    -381.8148349  5.4564        -387.2712133  15.633  14.599   2.103  68.965
  17     -387.2712133 0.62679E-01    -387.2085347  3.0461        -390.2546329  41.862  41.062   2.261  64.127
  24     -390.2546329 0.12088        -390.1337555 0.11010E-01    -390.1447657   1.054   1.051  39.801   3.643
  23     -390.1447657  2.1745        -387.9702875 0.10910E-04    -387.9702984  28.526  28.485   3.053  47.488
  13     -387.9702984 0.26453        -387.7057685  5.8094        -393.5152156  21.669  21.010   2.227  65.103

 Number of TS in the path       =      9
 Number of cycles               =     24

 Elapsed time=                               690.30
 OPTIM> # of energy calls=                         60 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=            341508 time=         402.16 %= 58.3
 OPTIM> # of energy+gradient+Hessian calls=      2831 time=          10.53 %=  1.5
