
 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)@comp27.ch.
                 Created on  5/28/12 at 10:33:44 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=    -386.5489383     RMS force=    0.8974622715E-06
 OPTIM> Final energy  =    -383.3299489     RMS force=    0.9647653326E-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      5.035500383    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     128.06    
 decide> The unconnected minima in the chain and their distances are:
     2        5.04     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=   140
 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=    -377.0895435     RMS=3.710102889     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.02     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.3436 Dev= 0.97% S= 4.74 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     870 steps. Energy=    -383.3299489       time=       2.07
 Minus side of path:                     881 steps. Energy=    -386.5718837       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3299489 0.59849E-01     -383.2700996  3.3018         -386.5718837   5.239   4.850   4.523  32.058
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    91   93 from     0.63563E-02 to     0.70276E-02 ref=     1.4564    
 checkperc> Increasing con cutoff atoms   114  116 from     0.59669E-02 to     0.73158E-02 ref=     1.3394    
 checkperc> Increasing con cutoff atoms   114  118 from     0.36285E-01 to     0.39219E-01 ref=     2.4726    
 checkperc> Increasing con cutoff atoms   116  118 from     0.88092E-02 to     0.96214E-02 ref=     1.4600    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48814E-02 to     0.53434E-02 ref=     1.5270    
 checkperc> Increasing con cutoff atoms   119  121 from     0.37845E-01 to     0.40132E-01 ref=     2.6133    
 checkperc> Increasing con cutoff atoms   119  122 from     0.17202E-01 to     0.19717E-01 ref=     3.6309    
 checkperc> Increasing con cutoff atoms   119  124 from     0.35388E-01 to     0.36552E-01 ref=     2.5376    
 checkperc> Increasing con cutoff atoms   119  125 from     0.18516E-01 to     0.18631E-01 ref=     3.6211    
 checkperc> Increasing con cutoff atoms   119  126 from     0.31031E-01 to     0.36716E-01 ref=     4.5210    
 checkperc> Increasing con cutoff atoms   120  122 from     0.46023E-02 to     0.62744E-02 ref=     2.1266    
 checkperc> Increasing con cutoff atoms   121  127 from     0.62028E-02 to     0.75545E-02 ref=     2.4054    
 checkperc> Increasing con cutoff atoms   121  128 from     0.82934E-02 to     0.13282E-01 ref=     2.3409    
 checkperc> Increasing con cutoff atoms   121  129 from     0.10385E-01 to     0.14556E-01 ref=     2.7201    
 checkperc> Increasing con cutoff atoms   122  123 from     0.66351E-02 to     0.66611E-02 ref=     2.3875    
 checkperc> Increasing con cutoff atoms   122  125 from     0.18412E-02 to     0.20469E-02 ref=     1.3371    
 checkperc> Increasing con cutoff atoms   123  126 from     0.24579E-01 to     0.32002E-01 ref=     4.4076    
 checkperc> Increasing con cutoff atoms   126  127 from     0.34631E-01 to     0.43269E-01 ref=     2.6982    
 checkperc> Increasing con cutoff atoms   126  128 from     0.36452E-01 to     0.43390E-01 ref=     4.7164    
 checkperc> Increasing con cutoff atoms   126  129 from     0.40764E-01 to     0.49758E-01 ref=     4.0389    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.27034E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   132  133 from     0.45404E-02 to     0.46169E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   133  134 from     0.17665E-01 to     0.18538E-01 ref=     2.1134    
 checkperc> Increasing con cutoff atoms   138  141 from     0.55225E-01 to     0.68230E-01 ref=     2.0530    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.11415E-01 ref=     1.0474    
 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      1 steps with      1 missing connections, weight=     256.13    
 decide> The unconnected minima in the chain and their distances are:
     2        5.04     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -379.5555320     RMS=1.066740712     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   6.161     Attempts, images and iterations=     1    14   490
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 490 RMS= 0.0368 Dev= 3.68% S= 6.78 time= 9.42
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.95
 isnewts> transition state is the same as number        1 energy=     -383.2700995958
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     861 steps. Energy=    -383.3299489       time=       1.87
 Minus side of path:                     908 steps. Energy=    -386.5718837       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3299489 0.59849E-01     -383.2700996  3.3018         -386.5718837   5.239   4.850   4.522  32.064
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     328.18    
 decide> The unconnected minima in the chain and their distances are:
     3        6.89     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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -375.3232448     RMS=4.314646080     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.21     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 7.1917 Dev= 3.71% S= 7.28 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     936 steps. Energy=    -385.8031556       time=       2.12
 Minus side of path:                     964 steps. Energy=    -388.1788369       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8031556  1.7002         -384.1029698  4.0759         -388.1788369   8.139   7.627   6.842  21.194
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    14   22 from     0.21813E-01 to     0.22274E-01 ref=     4.8960    
 checkperc> Increasing con cutoff atoms    16   19 from     0.40045E-02 to     0.41251E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    17   19 from     0.39323E-02 to     0.40502E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.47799E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   135  137 from     0.52894E-01 to     0.54204E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   116  130 from     0.99179E-01 to     0.10059     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   118  133 from     0.90372E-01 to     0.98864E-01 ref=     2.5245    
 checkperc> Increasing con cutoff atoms   131  132 from     0.17630E-01 to     0.17945E-01 ref=     2.2416    
 checkperc> Increasing con cutoff atoms   131  133 from     0.18214E-01 to     0.35120E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   132  133 from     0.46169E-02 to     0.52398E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   133  134 from     0.18538E-01 to     0.25097E-01 ref=     2.1134    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     279.27    
 decide> The unconnected minima in the chain and their distances are:
     2        6.02     5     5        3.93     1 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   139
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -378.7094718     RMS=2.279666597     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   8.506     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2801 Dev= 1.60% S= 5.57 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     866 steps. Energy=    -388.1788369       time=       1.89
 Minus side of path:                     937 steps. Energy=    -389.2872173       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1788369 0.48651E-01     -388.1301862  1.1570         -389.2872173   4.201   4.092   8.651  16.762
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    64   66 from     0.31456E-01 to     0.31651E-01 ref=     2.5687    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -381.5812436     RMS=.3352314484     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   11.72     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.2476 Dev= 2.20% S= 3.56 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     895 steps. Energy=    -386.5489383       time=       1.99
 Minus side of path:                     926 steps. Energy=    -389.2872173       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5489383  2.2232         -384.3257448  4.9615         -389.2872173   5.947   5.187   6.981  20.771
        Known (#1)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     131.68    
 decide> The unconnected minima in the chain and their distances are:
     2        5.08     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -378.8236760     RMS=.4251742740     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   5.927     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3253 Dev= 0.15% S= 4.85 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.00
 isnewts> transition state is the same as number        3 energy=     -384.1029697678
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     925 steps. Energy=    -385.8031556       time=       2.07
 Minus side of path:                     969 steps. Energy=    -388.1788369       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8031556  1.7002         -384.1029698  4.0759         -388.1788369   8.139   7.627   6.846  21.180
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     199.39    
 decide> The unconnected minima in the chain and their distances are:
     3        5.84     6 
 

 tryconnect> Interpolation for minima 3_F and 6_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=   138
 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=    -379.4138070     RMS=3.619537772     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   12.81     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.2978 Dev= 1.24% S= 5.58 time= 0.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     873 steps. Energy=    -389.2872173       time=       1.93
 Minus side of path:                     869 steps. Energy=    -386.5718837       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2872173  3.3026         -385.9846058 0.58728         -386.5718837   6.446   5.395   7.716  18.793
        Known (#6)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -386.5489383  2.2232        -384.3257448  4.9615        -389.2872173   5.947   5.187   6.981  20.771
   7     -389.2872173  3.3026        -385.9846058 0.58728        -386.5718837   6.446   5.395   7.716  18.793
   1     -386.5718837  3.3018        -383.2700996 0.59849E-01    -383.3299489   5.239   4.850   4.523  32.058

 Number of TS in the path       =      3
 Number of cycles               =      6

 Elapsed time=                                68.78
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             28879 time=          38.04 %= 55.3
 OPTIM> # of energy+gradient+Hessian calls=       209 time=           0.82 %=  1.2
