
 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 10:33:45 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=    -386.1053788     RMS force=    0.9501329568E-06
 OPTIM> Final energy  =    -396.8219334     RMS force=    0.7851346602E-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      39.58875098    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     52585.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.43     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=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    579 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    604 steps, energy/image=    -365.9459953     RMS=.6253738686     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   40.56     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0825 Dev= 3.11% S= 47.97 time= 6.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  11.68

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     909 steps. Energy=    -387.2365477       time=       2.77
 Minus side of path:                     925 steps. Energy=    -388.5691851       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2365477 0.34501         -386.8915351  1.6777         -388.5691851   7.863   6.926   5.076  28.565
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    15   17 from     0.41078E-02 to     0.43329E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms    16   20 from     0.27354E-02 to     0.29118E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    54   62 from     0.48378E-01 to     0.57692E-01 ref=     2.4321    
 checkperc> Increasing con cutoff atoms    54   63 from     0.88261E-01 to     0.90373E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms    54   64 from     0.38556E-01 to     0.48082E-01 ref=     3.8077    
 checkperc> Increasing con cutoff atoms    60   63 from     0.18724E-01 to     0.20519E-01 ref=     1.9997    
 checkperc> Increasing con cutoff atoms    14   17 from     0.14843E-01 to     0.15140E-01 ref=     3.6298    
 checkperc> Increasing con cutoff atoms    15   17 from     0.43329E-02 to     0.46211E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms    55   56 from     0.11904E-01 to     0.12034E-01 ref=     1.5314    
 checkperc> Increasing con cutoff atoms    71   72 from     0.31466E-02 to     0.46791E-02 ref=     1.2351    
 checkperc> Increasing con cutoff atoms    71   74 from     0.15548E-01 to     0.26125E-01 ref=     2.0029    
 checkperc> Increasing con cutoff atoms    71   75 from     0.27072E-01 to     0.46292E-01 ref=     2.4542    
 checkperc> Increasing con cutoff atoms    72   74 from     0.24935E-01 to     0.34925E-01 ref=     3.1030    
 checkperc> Increasing con cutoff atoms    72   75 from     0.58796E-01 to     0.11363     ref=     2.8066    
 checkperc> Increasing con cutoff atoms    73   75 from     0.67086E-02 to     0.10676E-01 ref=     1.4546    
 checkperc> Increasing con cutoff atoms    73   76 from     0.10295     to     0.11437     ref=     2.4715    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     48853.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.43     3     3       36.23     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   129
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -328.5419662     RMS=22.06905247     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   17.37     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.3693 Dev= 1.00% S= 12.20 time= 1.24
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.33

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     866 steps. Energy=    -388.5691851       time=       2.15
 Minus side of path:                     878 steps. Energy=    -388.5631391       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5691851 0.56192E-01     -388.5129926 0.50147E-01     -388.5631391   1.089   1.080   6.007  24.140
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    16   20 from     0.29118E-02 to     0.29337E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    55   56 from     0.12034E-01 to     0.12238E-01 ref=     1.5314    
 checkperc> Increasing con cutoff atoms    71   72 from     0.46791E-02 to     0.47123E-02 ref=     1.2351    
 checkperc> Increasing con cutoff atoms    71   75 from     0.46292E-01 to     0.47063E-01 ref=     2.4542    
 checkperc> Increasing con cutoff atoms    73   75 from     0.10676E-01 to     0.10881E-01 ref=     1.4546    
 checkperc> Increasing con cutoff atoms    73   76 from     0.11437     to     0.11523     ref=     2.4715    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    260 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    285 steps, energy/image=    -365.7041112     RMS=.7126781341     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   42.52     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1830111189    
 Double-ended search iterations= 420 RMS= 0.1149 Dev= 5.23% S= 45.17 time= 6.81
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=  13.30

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     999 steps. Energy=    -391.3150722       time=       2.57
 Minus side of path:                    1014 steps. Energy=    -390.5954363       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3150722  2.8660         -388.4490416  2.1464         -390.5954363  24.123  19.364   4.099  35.371
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    11   13 from     0.35852E-02 to     0.41448E-02 ref=     1.4562    
 checkperc> Increasing con cutoff atoms    14   15 from     0.48928E-02 to     0.49005E-02 ref=     1.5260    
 checkperc> Increasing con cutoff atoms    20   21 from     0.39308E-02 to     0.40314E-02 ref=    0.98349    
 checkperc> Increasing con cutoff atoms    25   26 from     0.20002E-02 to     0.20140E-02 ref=     1.2335    
 checkperc> Increasing con cutoff atoms    29   38 from     0.26753E-01 to     0.28589E-01 ref=     3.8232    
 checkperc> Increasing con cutoff atoms    31   32 from     0.60591E-02 to     0.62770E-02 ref=    0.96701    
 checkperc> Increasing con cutoff atoms    35   37 from     0.16244E-01 to     0.22754E-01 ref=     3.1033    
 checkperc> Increasing con cutoff atoms    39   45 from     0.65297E-02 to     0.80622E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    39   46 from     0.93853E-02 to     0.26571E-01 ref=     4.5177    
 checkperc> Increasing con cutoff atoms    40   44 from     0.10485E-02 to     0.19980E-02 ref=     1.3812    
 checkperc> Increasing con cutoff atoms    41   42 from     0.20966E-02 to     0.21182E-02 ref=     1.3585    
 checkperc> Increasing con cutoff atoms    41   45 from     0.13437E-02 to     0.31348E-02 ref=     2.2384    
 checkperc> Increasing con cutoff atoms    42   44 from     0.21060E-02 to     0.52936E-02 ref=     2.1530    
 checkperc> Increasing con cutoff atoms    42   46 from     0.36817E-02 to     0.75096E-02 ref=     2.0728    
 checkperc> Increasing con cutoff atoms    44   45 from     0.12266E-02 to     0.24203E-02 ref=     1.3183    
 checkperc> Increasing con cutoff atoms    44   46 from     0.32148E-02 to     0.67958E-02 ref=     2.0488    
 checkperc> Increasing con cutoff atoms    45   46 from     0.29373E-02 to     0.33790E-02 ref=    0.98255    
 checkperc> Increasing con cutoff atoms    29   36 from     0.35130E-01 to     0.36569E-01 ref=     2.4528    
 checkperc> Increasing con cutoff atoms    29   37 from     0.64293E-01 to     0.73032E-01 ref=     2.5588    
 checkperc> Increasing con cutoff atoms    52   53 from     0.42044E-02 to     0.49211E-02 ref=    0.98266    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     54675.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.05     5     5       37.68     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=   128
 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=    -355.2866586     RMS=13.33572686     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   16.49     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4129 Dev= 1.54% S= 10.53 time= 0.79
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     965 steps. Energy=    -396.8219334       time=       2.56
 Minus side of path:                     931 steps. Energy=    -388.5631391       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.8219334  8.4503         -388.3715992 0.19154         -388.5631391  12.238  10.053   5.445  26.629
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 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=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    481 fraction=    0.990000 images=     4 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    506 steps, energy/image=    -366.7892144     RMS=.9049916990     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   42.93     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0733 Dev= 4.61% S= 45.83 time= 7.02
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.27

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     917 steps. Energy=    -387.2405770       time=       3.23
 Minus side of path:                     952 steps. Energy=    -388.3073475       time=       3.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2405770 0.30376         -386.9368205  1.3705         -388.3073475   8.507   7.991   3.940  36.800
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    10   13 from     0.34336E-01 to     0.34835E-01 ref=     2.8066    
 checkperc> Increasing con cutoff atoms    16   20 from     0.29337E-02 to     0.30343E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    54   62 from     0.57692E-01 to     0.58793E-01 ref=     2.4321    
 checkperc> Increasing con cutoff atoms    54   63 from     0.90373E-01 to     0.91791E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms    54   64 from     0.48082E-01 to     0.49829E-01 ref=     3.8077    
 checkperc> Increasing con cutoff atoms    60   63 from     0.20519E-01 to     0.20557E-01 ref=     1.9997    
 checkperc> Increasing con cutoff atoms    16   20 from     0.30343E-02 to     0.33515E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    19   21 from     0.11635E-01 to     0.11685E-01 ref=     2.0502    
 checkperc> Increasing con cutoff atoms    54   63 from     0.91791E-01 to     0.97167E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms    62   65 from     0.35117E-01 to     0.60760E-01 ref=     2.4440    
 checkperc> Increasing con cutoff atoms    64   71 from     0.65815E-02 to     0.92070E-02 ref=     1.5284    
 checkperc> Increasing con cutoff atoms    64   74 from     0.10861     to     0.10943     ref=     2.5679    
 checkperc> Increasing con cutoff atoms    65   67 from     0.15696E-01 to     0.16609E-01 ref=     2.4164    
 checkperc> Increasing con cutoff atoms    65   71 from     0.30571E-01 to     0.33056E-01 ref=     2.5284    
 checkperc> Increasing con cutoff atoms    72   73 from     0.22730E-01 to     0.32034E-01 ref=     2.2481    
 checkperc> Increasing con cutoff atoms    76   78 from     0.36853E-02 to     0.38993E-02 ref=     1.3346    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     46053.    
 decide> The unconnected minima in the chain and their distances are:
     3        1.46     8     8       35.81     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=   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=    -383.2705957     RMS=.7487840374     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   10.55     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.1818 Dev= 6.09% S= 1.49 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     911 steps. Energy=    -387.2405770       time=       3.19
 Minus side of path:                     894 steps. Energy=    -387.2365477       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2405770 0.57435E-01     -387.1831420 0.53406E-01     -387.2365477   1.467   1.456   4.022  36.053
        Known (#8)                                              Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 8_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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    267 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    292 steps, energy/image=    -367.1756720     RMS=1.555996237     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   40.29     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1322 Dev= 3.37% S= 42.98 time= 7.03
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=   9.51

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1127 steps. Energy=    -388.4421440       time=       4.57
 Minus side of path:                    1296 steps. Energy=    -389.9957168       time=       4.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440  2.2473         -386.1948290  3.8009         -389.9957168  29.223  21.047   7.031  20.622
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    54   63 from     0.97167E-01 to     0.99956E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms     9   13 from     0.14864E-01 to     0.15853E-01 ref=     2.4477    
 checkperc> Increasing con cutoff atoms    10   13 from     0.34835E-01 to     0.38579E-01 ref=     2.8066    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     55501.    
 decide> The unconnected minima in the chain and their distances are:
     4       38.11     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    263 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    288 steps, energy/image=    -367.1112755     RMS=.9486761467     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   41.27     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1043 Dev= 4.94% S= 47.37 time= 6.86
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        228
 DNEB run yielded 1 true transition state(s) time=  21.98
 isnewts> transition state is the same as number        3 energy=     -388.4490416330
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     984 steps. Energy=    -391.3150722       time=       3.81
 Minus side of path:                     998 steps. Energy=    -390.5954363       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3150722  2.8660         -388.4490416  2.1464         -390.5954363  24.123  19.365   4.106  35.315
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     60442.    
 decide> The unconnected minima in the chain and their distances are:
     9       39.21     1 
 

 tryconnect> Interpolation for minima 1_S and 9_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=    10
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    401 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    426 steps, energy/image=    -370.9524442     RMS=.8013641610     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   41.81     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0662 Dev= 2.31% S= 46.15 time= 6.80
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.56
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     62509.    
 decide> The unconnected minima in the chain and their distances are:
     9        1.29    10    10       39.65     1 
 

 tryconnect> Interpolation for minima 9_F 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=   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=    -384.4013521     RMS=.5332553919E-01 images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   6.892     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0339 Dev= 0.52% S= 1.29 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     909 steps. Energy=    -388.4421440       time=       2.15
 Minus side of path:                     884 steps. Energy=    -388.3073475       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440 0.15003         -388.2921139 0.15234E-01     -388.3073475   1.298   1.290   5.244  27.649
        Known (#10)                                             Known (#9)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 10_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=    10
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    420 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    445 steps, energy/image=    -371.3916355     RMS=.9682837891     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   42.52     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0573 Dev= 1.48% S= 46.21 time= 6.99
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   6.26

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1001 steps. Energy=    -386.1053788       time=       2.66
 Minus side of path:                     979 steps. Energy=    -385.9147220       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1053788 0.38735         -385.7180324 0.19669         -385.9147220  17.689  16.887   3.995  36.296
        Known (#1)                                              *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    14   22 from     0.31014E-01 to     0.31377E-01 ref=     4.9065    
 checkperc> Increasing con cutoff atoms    18   23 from     0.11717E-02 to     0.11963E-02 ref=     1.3867    
 checkperc> Increasing con cutoff atoms   115  116 from     0.25947E-01 to     0.26257E-01 ref=     2.2537    
 checkperc> Increasing con cutoff atoms   115  117 from     0.19452E-01 to     0.26817E-01 ref=     3.1072    
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     17740.    
 decide> The unconnected minima in the chain and their distances are:
     8       26.05    12 
 

 tryconnect> Interpolation for minima 8_F and 12_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -304.0922384     RMS=13.93340829     images=   4
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   34.56     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0589 Dev= 1.38% S= 30.43 time= 4.86
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.94
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     18426.    
 decide> The unconnected minima in the chain and their distances are:
     3       26.39    12 
 

 tryconnect> Interpolation for minima 3_F and 12_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    146 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    171 steps, energy/image=     2.444369368     RMS=24.62835592     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   34.21     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 350 RMS= 0.1531 Dev= 0.66% S= 27.58 time= 4.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  14.62

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     951 steps. Energy=    -389.9957168       time=       2.23
 Minus side of path:                     960 steps. Energy=    -390.5954363       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168 0.24483         -389.7508833 0.84455         -390.5954363   7.193   5.960   4.863  29.819
        Known (#11)                                             Known (#7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     20120.    
 decide> The unconnected minima in the chain and their distances are:
    11       27.17    12 
 

 tryconnect> Interpolation for minima 11_F and 12_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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    127 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    152 steps, energy/image=    -370.8089568     RMS=2.665505128     images=   4
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     11    12 dist=   33.14     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.1001 Dev= 1.06% S= 27.92 time= 3.86
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.61

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     896 steps. Energy=    -385.9147220       time=       1.95
 Minus side of path:                    1192 steps. Energy=    -390.3044736       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9147220 0.20461E-02     -385.9126758  4.3918         -390.3044736  29.906  29.577   1.926  75.294
        Known (#12)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     3    6 from     0.72655E-02 to     0.84819E-02 ref=     2.3606    
 checkperc> Increasing con cutoff atoms     5   11 from     0.37490E-01 to     0.40410E-01 ref=     2.4269    
 checkperc> Increasing con cutoff atoms     5   12 from     0.88387E-01 to     0.97231E-01 ref=     2.5081    
 checkperc> Increasing con cutoff atoms     7   13 from     0.32657E-01 to     0.37797E-01 ref=     5.8951    
 checkperc> Increasing con cutoff atoms     7   14 from     0.14206     to     0.14293     ref=     6.8728    
 checkperc> Increasing con cutoff atoms    10   11 from     0.10217E-01 to     0.11264E-01 ref=     2.2657    
 checkperc> Increasing con cutoff atoms    10   13 from     0.38579E-01 to     0.42650E-01 ref=     2.8066    
 checkperc> Increasing con cutoff atoms    15   17 from     0.46211E-02 to     0.52469E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms    34   37 from     0.12443E-01 to     0.12544E-01 ref=     1.9980    
 checkperc> Increasing con cutoff atoms   109  115 from     0.25607E-01 to     0.25781E-01 ref=     2.4095    
 checkperc> Increasing con cutoff atoms   124  126 from     0.14723E-01 to     0.16776E-01 ref=     2.0495    
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1795.9    
 decide> The unconnected minima in the chain and their distances are:
     7       12.14    13 
 

 tryconnect> Interpolation for minima 7_F and 13_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=    97
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -274.8002648     RMS=30.15682549     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      7    13 dist=   18.06     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.0873 Dev= 0.77% S= 12.34 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1015 steps. Energy=    -390.5954363       time=       2.47
 Minus side of path:                     999 steps. Energy=    -390.7368034       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5954363 0.79963         -389.7958075 0.94100         -390.7368034  13.540  10.669   3.987  36.371
        Known (#7)                                              *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms     3    6 from     0.84819E-02 to     0.88017E-02 ref=     2.3606    
 checkperc> Increasing con cutoff atoms     7   13 from     0.37797E-01 to     0.37983E-01 ref=     5.8951    
 checkperc> Increasing con cutoff atoms     7   14 from     0.14293     to     0.14682     ref=     6.8728    
 checkperc> Increasing con cutoff atoms    14   15 from     0.49005E-02 to     0.55565E-02 ref=     1.5260    
 checkperc> Increasing con cutoff atoms    15   17 from     0.52469E-02 to     0.56973E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms    29   36 from     0.36569E-01 to     0.38377E-01 ref=     2.4528    
 checkperc> Increasing con cutoff atoms    29   37 from     0.73032E-01 to     0.74928E-01 ref=     2.5588    
 checkperc> Increasing con cutoff atoms    52   53 from     0.49211E-02 to     0.49524E-02 ref=    0.98266    
 checkperc> Increasing con cutoff atoms   109  115 from     0.25781E-01 to     0.26363E-01 ref=     2.4095    
 checkperc> Increasing con cutoff atoms   124  126 from     0.16776E-01 to     0.17455E-01 ref=     2.0495    
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     104.22    
 decide> The unconnected minima in the chain and their distances are:
    14        4.70    13 
 

 tryconnect> Interpolation for minima 13_S and 14_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=   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=    -386.1584317     RMS=.1024471275     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   7.279     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0934 Dev= 0.28% S= 4.75 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     936 steps. Energy=    -390.3044736       time=       2.18
 Minus side of path:                     959 steps. Energy=    -390.7368034       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3044736 0.33957         -389.9649075 0.77190         -390.7368034   4.816   4.701   3.998  36.271
        Known (#13)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -386.1053788 0.38735        -385.7180324 0.19669        -385.9147220  17.689  16.887   3.995  36.296
  12     -385.9147220 0.20461E-02    -385.9126758  4.3918        -390.3044736  29.906  29.577   1.926  75.294
  14     -390.3044736 0.33957        -389.9649075 0.77190        -390.7368034   4.816   4.701   3.998  36.271
  13     -390.7368034 0.94100        -389.7958075 0.79963        -390.5954363  13.540  10.669   3.987  36.371
  11     -390.5954363 0.84455        -389.7508833 0.24483        -389.9957168   7.193   5.960   4.863  29.819
   7     -389.9957168  3.8009        -386.1948290  2.2473        -388.4421440  29.223  21.047   7.031  20.622
   9     -388.4421440 0.15003        -388.2921139 0.15234E-01    -388.3073475   1.298   1.290   5.244  27.649
   5     -388.3073475  1.3705        -386.9368205 0.30376        -387.2405770   8.507   7.991   3.940  36.800
   6     -387.2405770 0.57435E-01    -387.1831420 0.53406E-01    -387.2365477   1.467   1.456   4.022  36.053
   1     -387.2365477 0.34501        -386.8915351  1.6777        -388.5691851   7.863   6.926   5.076  28.565
   2     -388.5691851 0.56192E-01    -388.5129926 0.50147E-01    -388.5631391   1.089   1.080   6.007  24.140
   4     -388.5631391 0.19154        -388.3715992  8.4503        -396.8219334  12.238  10.053   5.445  26.629

 Number of TS in the path       =     12
 Number of cycles               =     12

 Elapsed time=                               308.43
 OPTIM> # of energy calls=                         32 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             96026 time=         128.76 %= 41.7
 OPTIM> # of energy+gradient+Hessian calls=      1755 time=           8.38 %=  2.7
