
 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)@comp34.ch.
                 Created on  5/28/12 at 10:32: 5 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=    -382.5778709     RMS force=    0.9145652330E-06
 OPTIM> Final energy  =    -395.2600773     RMS force=    0.8885691358E-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      54.37931704    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     96299.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.78     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=    12
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    698 fraction=    0.990000 images=     6 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    723 steps, energy/image=     3003.793899     RMS=66.46645708     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   57.64     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 595 RMS= 0.0989 Dev= 4.21% S= 68.72 time= 14.01
 Following    4 images are candidates for TS:    4    7   10   13  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         66
 DNEB run yielded 4 true transition state(s) time=  27.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     962 steps. Energy=    -381.3869150       time=       3.06
 Minus side of path:                     989 steps. Energy=    -384.3755853       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3869150  1.2247         -380.1621763  4.2134         -384.3755853  24.980  22.276  12.757  11.366
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    98  101 from     0.35357E-01 to     0.35862E-01 ref=     4.3951    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1037 steps. Energy=    -385.0217191       time=       3.01
 Minus side of path:                     964 steps. Energy=    -383.6756705       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0217191  1.7132         -383.3085375 0.36713         -383.6756705  27.217  25.086   1.948  74.420
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.40804E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   132  133 from     0.45404E-02 to     0.63443E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   132  135 from     0.46211E-01 to     0.50290E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   134  143 from     0.41619E-02 to     0.58763E-02 ref=     1.5292    
 checkperc> Increasing con cutoff atoms   134  144 from     0.11372E-01 to     0.12117E-01 ref=     2.3889    
 checkperc> Increasing con cutoff atoms   134  144 from     0.12117E-01 to     0.12600E-01 ref=     2.3889    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     941 steps. Energy=    -385.0217191       time=       2.52
 Minus side of path:                     977 steps. Energy=    -387.4901110       time=       3.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0217191  2.6619         -382.3598595  5.1303         -387.4901110  16.416  14.415  11.233  12.908
        Known (#5)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   122  124 from     0.60793E-02 to     0.62415E-02 ref=     2.1496    
 checkperc> Increasing con cutoff atoms   131  133 from     0.18214E-01 to     0.19246E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   132  135 from     0.50290E-01 to     0.52282E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   134  144 from     0.12600E-01 to     0.14375E-01 ref=     2.3889    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.11784E-01 ref=     1.0474    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     919 steps. Energy=    -383.6737983       time=       3.11
 Minus side of path:                    1014 steps. Energy=    -386.0691151       time=       3.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6737983 0.24197         -383.4318311  2.6373         -386.0691151  25.753  24.743   2.762  52.504
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   131  132 from     0.17630E-01 to     0.20840E-01 ref=     2.2416    
 checkperc> Increasing con cutoff atoms   131  133 from     0.19246E-01 to     0.28387E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.74504E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   132  135 from     0.52282E-01 to     0.54951E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   132  144 from     0.12880     to     0.16577     ref=     2.8758    
 checkperc> Increasing con cutoff atoms   133  134 from     0.17665E-01 to     0.24577E-01 ref=     2.1134    
 checkperc> Increasing con cutoff atoms   136  138 from     0.77433E-01 to     0.84542E-01 ref=     2.5162    
 checkperc> Increasing con cutoff atoms   137  138 from     0.95575E-02 to     0.11635E-01 ref=     1.5258    
 checkperc> Increasing con cutoff atoms   137  139 from     0.50023E-01 to     0.50405E-01 ref=     2.4704    
 checkperc> Increasing con cutoff atoms   122  124 from     0.62415E-02 to     0.69568E-02 ref=     2.1496    
 checkperc> Increasing con cutoff atoms   122  127 from     0.22414E-02 to     0.22480E-02 ref=     1.3709    
 checkperc> Increasing con cutoff atoms   131  132 from     0.20840E-01 to     0.28174E-01 ref=     2.2416    
 checkperc> Increasing con cutoff atoms   131  133 from     0.28387E-01 to     0.30591E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   131  134 from     0.63963E-01 to     0.69347E-01 ref=     2.7969    
 checkperc> Increasing con cutoff atoms   132  133 from     0.63443E-02 to     0.77778E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   132  135 from     0.54951E-01 to     0.55711E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   137  138 from     0.11635E-01 to     0.12060E-01 ref=     1.5258    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     4539.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.95     9     8       12.85     4     3        6.14     1 
 

 tryconnect> Interpolation for minima 2_F 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=   131
 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=    -385.6894410     RMS=1.070386127     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   18.96     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 1.1202 Dev= 1.06% S= 13.96 time= 1.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     949 steps. Energy=    -386.0691151       time=       2.62
 Minus side of path:                     967 steps. Energy=    -393.2246318       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0691151  2.9887         -383.0804322  10.144         -393.2246318  12.814  11.459   9.102  15.930
        Known (#9)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.76692E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    54   61 from     0.24942E-01 to     0.25649E-01 ref=     2.4162    
 checkperc> Increasing con cutoff atoms    96  100 from     0.50896E-02 to     0.58185E-02 ref=     2.2372    
 checkperc> Increasing con cutoff atoms    96  101 from     0.19405E-01 to     0.20528E-01 ref=     3.1750    
 checkperc> Increasing con cutoff atoms   110  111 from     0.47440E-02 to     0.48327E-02 ref=     1.4275    
 checkperc> Increasing con cutoff atoms   115  116 from     0.23584E-01 to     0.23652E-01 ref=     2.2545    
 checkperc> Increasing con cutoff atoms   118  132 from     0.52835E-01 to     0.53503E-01 ref=     2.4332    
 checkperc> Increasing con cutoff atoms   118  133 from     0.90372E-01 to     0.91535E-01 ref=     2.5245    
 checkperc> Increasing con cutoff atoms   118  134 from     0.43107E-01 to     0.46825E-01 ref=     3.8206    
 checkperc> Increasing con cutoff atoms   138  141 from     0.55225E-01 to     0.55998E-01 ref=     2.0530    
 checkperc> Increasing con cutoff atoms   140  141 from     0.30262E-01 to     0.34762E-01 ref=     1.6868    
 checkperc> Increasing con cutoff atoms   140  142 from     0.51789E-01 to     0.55853E-01 ref=     1.6964    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U 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=   123
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -376.5637055     RMS=.6581266975     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   16.44     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.4159 Dev= 1.66% S= 13.85 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     880 steps. Energy=    -384.5639651       time=       2.54
 Minus side of path:                    1034 steps. Energy=    -382.5023671       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5639651  6.7047         -377.8592312  4.6431         -382.5023671  17.131  15.252  10.775  13.457
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms   132  135 from     0.55711E-01 to     0.73419E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   135  137 from     0.52894E-01 to     0.71713E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   132  133 from     0.77778E-02 to     0.80880E-02 ref=    0.97906    
 checkperc> Increasing con cutoff atoms   132  135 from     0.73419E-01 to     0.96225E-01 ref=     2.4437    
 checkperc> Increasing con cutoff atoms   134  135 from     0.11706E-01 to     0.12337E-01 ref=     1.5376    
 checkperc> Increasing con cutoff atoms   134  136 from     0.87821E-01 to     0.10832     ref=     2.5797    
 checkperc> Increasing con cutoff atoms   135  137 from     0.71713E-01 to     0.74940E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   136  138 from     0.84542E-01 to     0.97364E-01 ref=     2.5162    
 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=   139
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -377.4656189     RMS=.6269733147     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   8.773     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4184 Dev= 1.85% S= 6.61 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1014 steps. Energy=    -382.5778709       time=       3.47
 Minus side of path:                     985 steps. Energy=    -381.3869150       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5778709  3.1119         -379.4660151  1.9209         -381.3869150   7.736   6.144  28.459   5.095
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1553.4    
 decide> The unconnected minima in the chain and their distances are:
     2        5.37    10     8        4.85    11    12       10.86     4 
 

 tryconnect> Interpolation for minima 2_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -381.4890317     RMS=6.900149524     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   13.20     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.6779 Dev= 1.38% S= 5.86 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.52

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     938 steps. Energy=    -393.2246318       time=       2.58
 Minus side of path:                     816 steps. Energy=    -392.2892829       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2246318  1.0996         -392.1250687 0.16421         -392.2892829  14.954  12.603   3.253  44.570
        Known (#10)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    60   61 from     0.28608E-02 to     0.36569E-02 ref=     1.2353    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16169E-01 to     0.19407E-01 ref=     2.0013    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.24951E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.65110E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   71 from     0.73976E-01 to     0.95285E-01 ref=     2.4481    
 checkperc> Increasing con cutoff atoms    76   77 from     0.33450E-02 to     0.37094E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   105  108 from     0.25293E-01 to     0.26277E-01 ref=     2.0015    
 checkperc> Increasing con cutoff atoms   109  111 from     0.36462E-01 to     0.37997E-01 ref=     2.3908    
 checkperc> Increasing con cutoff atoms   123  125 from     0.12073E-01 to     0.13504E-01 ref=     3.5212    
 checkperc> Increasing con cutoff atoms   124  125 from     0.37594E-02 to     0.40979E-02 ref=     1.3171    
 checkperc> Increasing con cutoff atoms   124  127 from     0.15956E-01 to     0.17835E-01 ref=     3.4500    
 checkperc> Increasing con cutoff atoms   124  129 from     0.21802E-01 to     0.22996E-01 ref=     4.4240    
 checkperc> Increasing con cutoff atoms   125  127 from     0.13788E-01 to     0.15771E-01 ref=     2.3762    
 checkperc> Increasing con cutoff atoms   125  128 from     0.16382E-01 to     0.18683E-01 ref=     4.0086    
 checkperc> Increasing con cutoff atoms   125  129 from     0.16848E-01 to     0.19744E-01 ref=     3.5738    
 checkperc> Increasing con cutoff atoms   138  141 from     0.55998E-01 to     0.57549E-01 ref=     2.0530    
 checkperc> Increasing con cutoff atoms   140  142 from     0.55853E-01 to     0.58249E-01 ref=     1.6964    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U 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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -378.0531077     RMS=1.948022550     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   12.84     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 1.5900 Dev= 2.50% S= 5.05 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   6.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     888 steps. Energy=    -382.7313255       time=       2.00
 Minus side of path:                     966 steps. Energy=    -383.6737983       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7313255 0.98931E-02     -382.7214324 0.95237         -383.6737983  17.492  16.417   2.726  53.182
        *NEW* (Placed in 14)                                    Known (#8)
 checkperc> Increasing con cutoff atoms   132  134 from     0.74504E-02 to     0.77073E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   137  139 from     0.50405E-01 to     0.50582E-01 ref=     2.4704    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 12_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -379.6645468     RMS=.6969472657     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      4    12 dist=   12.13     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.7226 Dev= 0.90% S= 11.87 time= 0.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     994 steps. Energy=    -382.5023671       time=       2.41
 Minus side of path:                    1058 steps. Energy=    -386.8475678       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5023671  4.1605         -378.3418219  8.5057         -386.8475678  23.660  16.816  14.293  10.145
        Known (#12)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms   135  136 from     0.91077E-02 to     0.10739E-01 ref=     1.5272    
 checkperc> Increasing con cutoff atoms   135  137 from     0.74940E-01 to     0.10339     ref=     2.5166    
 checkperc> Increasing con cutoff atoms   138  140 from     0.46806E-01 to     0.48557E-01 ref=     2.0881    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2408.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.37    10    14       12.79     4 
 

 tryconnect> Interpolation for minima 2_F and 10_U 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     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -389.6541237     RMS=1.202321896     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   11.56     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      238.3990056    
 Double-ended search iterations= 805 RMS= 0.6323 Dev= 4.78% S= 7.76 time= 27.28
 Following    2 images are candidates for TS:   15   20  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   8.37

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     982 steps. Energy=    -389.7371348       time=       2.51
 Minus side of path:                     964 steps. Energy=    -391.9281691       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7371348  7.6023         -382.1348421  9.7933         -391.9281691  15.949   6.957  18.202   7.966
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    54   63 from     0.80149E-01 to     0.82255E-01 ref=     2.5294    
 checkperc> Increasing con cutoff atoms    94  105 from     0.54442E-01 to     0.55314E-01 ref=     2.5144    
 checkperc> Increasing con cutoff atoms   131  133 from     0.30591E-01 to     0.31017E-01 ref=     3.0973    
 checkperc> Increasing con cutoff atoms   124  125 from     0.40979E-02 to     0.44776E-02 ref=     1.3171    
 checkperc> Increasing con cutoff atoms   135  136 from     0.10739E-01 to     0.12475E-01 ref=     1.5272    
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     885 steps. Energy=    -393.2246318       time=       2.52
 Minus side of path:                     983 steps. Energy=    -391.9281691       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2246318  8.6304         -384.5942251  7.3339         -391.9281691  11.934   9.670   2.562  56.607
        Known (#10)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 14_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -376.0375179     RMS=1.166222747     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      4    14 dist=   14.69     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.2124 Dev= 2.08% S= 14.02 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   7.46

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     992 steps. Energy=    -388.5792498       time=       2.37
 Minus side of path:                     979 steps. Energy=    -384.3755853       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5792498  6.0086         -382.5706549  1.8049         -384.3755853  17.461  14.954  13.735  10.557
        *NEW* (Placed in 18)                                    Known (#4)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     528.66    
 decide> The unconnected minima in the chain and their distances are:
     2        6.50    16     8        4.85    11    15        2.92    18 
 

 tryconnect> Interpolation for minima 2_F and 16_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     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -390.5747092     RMS=.3532095297     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      2    16 dist=   7.624     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 4.1204 Dev= 0.44% S= 6.91 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.83

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1037 steps. Energy=    -395.2600773       time=       2.91
 Minus side of path:                     991 steps. Energy=    -389.7371348       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2600773  7.0593         -388.2008120  1.5363         -389.7371348  21.623  13.946   1.740  83.346
        Known (#2)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 8_F and 11_U 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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -373.1291832     RMS=6.894750744     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   14.71     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 805 RMS= 0.1022 Dev= 4.19% S= 5.62 time= 24.10
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     961 steps. Energy=    -383.6737983       time=       2.45
 Minus side of path:                     952 steps. Energy=    -384.5639651       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6737983  3.9649         -379.7088903  4.8551         -384.5639651   5.213   4.847  11.490  12.619
        Known (#8)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 15_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=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -381.8357060     RMS=3.541479798     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     15    18 dist=   11.46     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 1.3571 Dev= 2.68% S= 3.40 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        179
 DNEB run yielded 1 true transition state(s) time=  14.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     936 steps. Energy=    -386.8475678       time=       3.01
 Minus side of path:                     820 steps. Energy=    -386.2925056       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8475678 0.55739         -386.2901815 0.23241E-02     -386.2925056  12.304  11.812   3.214  45.110
        Known (#15)                                             *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms   135  137 from     0.10339     to     0.10400     ref=     2.5166    
 checkperc> Increasing con cutoff atoms   138  140 from     0.48557E-01 to     0.48586E-01 ref=     2.0881    
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     50.099    
 decide> The unconnected minima in the chain and their distances are:
    15        2.92    18 
 

 tryconnect> Interpolation for minima 15_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=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -382.9389624     RMS=.2320774153     images=  14
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     15    18 dist=   10.26     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      89.85007793    
 Double-ended search iterations= 805 RMS= 0.2216 Dev= 4.91% S= 6.11 time= 24.21
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     922 steps. Energy=    -386.8475678       time=       3.21
 Minus side of path:                     931 steps. Energy=    -384.4458558       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8475678  6.6819         -380.1656375  4.2802         -384.4458558   4.849   4.338  18.963   7.647
        Known (#15)                                             *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    98  101 from     0.35862E-01 to     0.35915E-01 ref=     4.3951    
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     182.68    
 decide> The unconnected minima in the chain and their distances are:
    20        5.67    18 
 

 tryconnect> Interpolation for minima 18_S and 20_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -355.6946298     RMS=16.06016842     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     18    20 dist=   12.77     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 1.1517 Dev= 1.18% S= 5.88 time= 0.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     925 steps. Energy=    -384.4458558       time=       2.86
 Minus side of path:                     961 steps. Energy=    -388.5792498       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4458558 0.24640         -384.1994596  4.3798         -388.5792498   5.942   5.669  11.781  12.308
        Known (#20)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -382.5778709  3.1119        -379.4660151  1.9209        -381.3869150   7.736   6.144  28.459   5.095
   1     -381.3869150  1.2247        -380.1621763  4.2134        -384.3755853  24.980  22.276  12.757  11.366
  13     -384.3755853  1.8049        -382.5706549  6.0086        -388.5792498  17.461  14.954  13.735  10.557
  18     -388.5792498  4.3798        -384.1994596 0.24640        -384.4458558   5.942   5.669  11.781  12.308
  17     -384.4458558  4.2802        -380.1656375  6.6819        -386.8475678   4.849   4.338  18.963   7.647
  10     -386.8475678  8.5057        -378.3418219  4.1605        -382.5023671  23.660  16.816  14.293  10.145
   6     -382.5023671  4.6431        -377.8592312  6.7047        -384.5639651  17.131  15.252  10.775  13.457
  15     -384.5639651  4.8551        -379.7088903  3.9649        -383.6737983   5.213   4.847  11.490  12.619
   4     -383.6737983 0.24197        -383.4318311  2.6373        -386.0691151  25.753  24.743   2.762  52.504
   5     -386.0691151  2.9887        -383.0804322  10.144        -393.2246318  12.814  11.459   9.102  15.930
  12     -393.2246318  8.6304        -384.5942251  7.3339        -391.9281691  11.934   9.670   2.562  56.607
  11     -391.9281691  9.7933        -382.1348421  7.6023        -389.7371348  15.949   6.957  18.202   7.966
  14     -389.7371348  1.5363        -388.2008120  7.0593        -395.2600773  21.623  13.946   1.740  83.346

 Number of TS in the path       =     13
 Number of cycles               =      7

 Elapsed time=                               302.20
 OPTIM> # of energy calls=                         28 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            124208 time=         163.21 %= 54.0
 OPTIM> # of energy+gradient+Hessian calls=       978 time=           4.52 %=  1.5
