
 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)@comp28.ch.
                 Created on  5/28/12 at 10:32:34 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=    -384.7510814     RMS force=    0.9752249555E-06
 OPTIM> Final energy  =    -384.2669700     RMS force=    0.9922251644E-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      30.37851843    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     23083.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    193 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    218 steps, energy/image=    -47.40196652     RMS=34.52874878     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   37.93     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.0849 Dev= 1.77% S= 40.46 time= 5.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1014 steps. Energy=    -379.2032097       time=       2.60
 Minus side of path:                    1002 steps. Energy=    -379.2425411       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.64447         -378.5587362 0.68380         -379.2425411   8.894   8.858   4.173  34.748
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   134  144 from     0.87793E-02 to     0.10942E-01 ref=     2.3839    
 checkperc> Increasing con cutoff atoms   143  144 from     0.39365E-02 to     0.48167E-02 ref=     1.2345    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     16948.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     3     4       21.13     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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -361.4490818     RMS=4.407918364     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   23.78     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0697 Dev= 1.73% S= 20.78 time= 2.23
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.05

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1344 steps. Energy=    -391.8529909       time=       4.19
 Minus side of path:                     991 steps. Energy=    -379.2032097       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  12.723         -379.1295538 0.73656E-01     -379.2032097  42.492  40.085   1.865  77.736
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    25   26 from     0.17493E-02 to     0.20196E-02 ref=     1.2335    
 checkperc> Increasing con cutoff atoms    41   43 from     0.14113E-02 to     0.15362E-02 ref=     1.3747    
 checkperc> Increasing con cutoff atoms    41   48 from     0.65991E-02 to     0.70671E-02 ref=     2.3412    
 checkperc> Increasing con cutoff atoms    42   47 from     0.36405E-03 to     0.44319E-03 ref=     1.3720    
 checkperc> Increasing con cutoff atoms    42   49 from     0.21979E-02 to     0.26124E-02 ref=     2.3310    
 checkperc> Increasing con cutoff atoms    43   44 from     0.58239E-02 to     0.65182E-02 ref=     3.6093    
 checkperc> Increasing con cutoff atoms    43   45 from     0.60574E-02 to     0.62159E-02 ref=     3.5256    
 checkperc> Increasing con cutoff atoms    43   47 from     0.73402E-02 to     0.77279E-02 ref=     2.8443    
 checkperc> Increasing con cutoff atoms    43   48 from     0.51992E-03 to     0.57207E-03 ref=     1.3870    
 checkperc> Increasing con cutoff atoms    43   49 from     0.22541E-02 to     0.25156E-02 ref=     2.4277    
 checkperc> Increasing con cutoff atoms    44   46 from     0.22885E-02 to     0.25500E-02 ref=     2.0488    
 checkperc> Increasing con cutoff atoms    48   49 from     0.15714E-02 to     0.15928E-02 ref=     1.3928    
 checkperc> Increasing con cutoff atoms    50   52 from     0.34862E-02 to     0.36105E-02 ref=     1.3343    
 checkperc> Increasing con cutoff atoms   110  112 from     0.44574E-01 to     0.49873E-01 ref=     1.9686    
 checkperc> Increasing con cutoff atoms   111  113 from     0.31675E-01 to     0.35610E-01 ref=     2.4273    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=     5178.859865     RMS=7896.004422     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   27.61     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.0920 Dev= 0.43% S= 23.11 time= 2.89
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  10.83

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1179 steps. Energy=    -387.3417727       time=       4.21
 Minus side of path:                     951 steps. Energy=    -379.8648387       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  7.4989         -379.8428231 0.22016E-01     -379.8648387  20.013  18.895   3.772  38.446
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    94  100 from     0.23391E-01 to     0.23771E-01 ref=     3.6212    
 checkperc> Increasing con cutoff atoms   105  108 from     0.19416E-01 to     0.19940E-01 ref=     2.0050    
 checkperc> Increasing con cutoff atoms   116  119 from     0.46424E-01 to     0.49018E-01 ref=     2.4646    
 checkperc> Increasing con cutoff atoms    42   47 from     0.44319E-03 to     0.55141E-03 ref=     1.3720    
 checkperc> Increasing con cutoff atoms    94   95 from     0.66811E-02 to     0.68766E-02 ref=     1.5272    
 checkperc> Increasing con cutoff atoms    94  100 from     0.23771E-01 to     0.26048E-01 ref=     3.6212    
 checkperc> Increasing con cutoff atoms    95   97 from     0.52630E-02 to     0.56426E-02 ref=     2.1257    
 checkperc> Increasing con cutoff atoms    95  100 from     0.94515E-02 to     0.10495E-01 ref=     2.1589    
 checkperc> Increasing con cutoff atoms    97  103 from     0.70350E-02 to     0.80010E-02 ref=     2.7037    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     21032.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     4     3       23.21     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -372.1737431     RMS=.9376764868     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   21.45     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.1087 Dev= 0.51% S= 21.53 time= 1.66
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.76
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1027 steps. Energy=    -379.2032097       time=       2.79
 Minus side of path:                    1011 steps. Energy=    -379.2425411       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.64447         -378.5587362 0.68380         -379.2425411   8.894   8.858   4.171  34.766
        Known (#3)                                              Known (#4)
 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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=     1835.566379     RMS=1028.162839     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   29.17     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0828 Dev= 2.02% S= 27.35 time= 2.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  11.34

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     942 steps. Energy=    -380.4338757       time=       2.25
 Minus side of path:                     905 steps. Energy=    -380.3832251       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    60   62 from     0.34529E-02 to     0.35264E-02 ref=     1.3347    
 checkperc> Increasing con cutoff atoms    60   64 from     0.23194E-01 to     0.24071E-01 ref=     2.4539    
 checkperc> Increasing con cutoff atoms    94   95 from     0.68766E-02 to     0.74741E-02 ref=     1.5272    
 checkperc> Increasing con cutoff atoms    94   99 from     0.42465E-01 to     0.43544E-01 ref=     2.5427    
 checkperc> Increasing con cutoff atoms    94  100 from     0.26048E-01 to     0.28622E-01 ref=     3.6212    
 checkperc> Increasing con cutoff atoms    95   97 from     0.56426E-02 to     0.66158E-02 ref=     2.1257    
 checkperc> Increasing con cutoff atoms    94   95 from     0.74741E-02 to     0.75468E-02 ref=     1.5272    
 checkperc> Increasing con cutoff atoms    94   99 from     0.43544E-01 to     0.43746E-01 ref=     2.5427    
 checkperc> Increasing con cutoff atoms    94  100 from     0.28622E-01 to     0.29294E-01 ref=     3.6212    
 checkperc> Increasing con cutoff atoms    95   97 from     0.66158E-02 to     0.66443E-02 ref=     2.1257    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     33895.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     3     4       21.13     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -340.5135838     RMS=16.19003871     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   27.04     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0317 Dev= 5.25% S= 23.55 time= 23.95
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.70
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1252 steps. Energy=    -391.8529909       time=       4.17
 Minus side of path:                    1006 steps. Energy=    -379.2032097       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  12.723         -379.1295538 0.73656E-01     -379.2032097  42.470  40.067   1.865  77.744
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -357.0393758     RMS=4.987560924     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   26.55     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 805 RMS= 0.0430 Dev= 5.27% S= 35.13 time= 23.81
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   8.98
 isnewts> transition state is the same as number        5 energy=     -380.3715527171
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     962 steps. Energy=    -380.4338757       time=       2.25
 Minus side of path:                     918 steps. Energy=    -380.3832251       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.468  22.420
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42064.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     4     3       23.21     1 
 

 tryconnect> Interpolation for minima 2_F and 4_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -371.8391911     RMS=1.452687294     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   28.93     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0586 Dev= 3.76% S= 28.26 time= 24.30
 Following    2 images are candidates for TS:    5   21  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   7.94
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1514 steps. Energy=    -392.2090778       time=       6.79
 Minus side of path:                     956 steps. Energy=    -384.2669700       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2090778  8.4068         -383.8023118 0.46466         -384.2669700  30.575  27.037   1.718  84.379
        *NEW* (Placed in 10)                                    Known (#2)
 checkperc> Increasing con cutoff atoms    36   38 from     0.48038E-02 to     0.48419E-02 ref=     1.4554    
 checkperc> Increasing con cutoff atoms    36   50 from     0.65410E-01 to     0.85521E-01 ref=     2.4634    
 checkperc> Increasing con cutoff atoms   122  128 from     0.62172E-02 to     0.62830E-02 ref=     2.7022    
 checkperc> Increasing con cutoff atoms   122  129 from     0.56880E-02 to     0.58854E-02 ref=     2.3309    
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    131 fraction=    0.990000 images=    15 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    156 steps, energy/image=     13592.59129     RMS=25.64674134     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   36.92     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0447 Dev= 5.32% S= 38.34 time= 23.76
 Following    2 images are candidates for TS:   17   22  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   8.49
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1138 steps. Energy=    -380.4338757       time=       3.77
 Minus side of path:                    1033 steps. Energy=    -379.2425411       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  1.5714         -378.8624403 0.38010         -379.2425411  26.550  24.306   2.197  65.985
        Known (#8)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     42121.    
 decide> The unconnected minima in the chain and their distances are:
    10       27.97     4     9       11.03     7     6       26.57     1 
 

 tryconnect> Interpolation for minima 4_U 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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    234 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    259 steps, energy/image=    -366.2948363     RMS=3.213762821     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   35.68     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 350 RMS= 0.1254 Dev= 2.77% S= 33.02 time= 4.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.16
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> Interpolation for minima 7_U 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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -375.3268217     RMS=.3412979690     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   12.12     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0472 Dev= 0.24% S= 11.07 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     964 steps. Energy=    -379.8648387       time=       2.26
 Minus side of path:                    1014 steps. Energy=    -380.3832251       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.13369E-01     -379.8514699 0.53176         -380.3832251  11.254  11.035   4.951  29.289
        Known (#7)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 6_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=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    127 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    152 steps, energy/image=    -257.1976864     RMS=25.39680904     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   36.43     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 350 RMS= 0.0807 Dev= 1.49% S= 28.85 time= 4.66
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.96

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1245 steps. Energy=    -388.3866121       time=       3.65
 Minus side of path:                    1027 steps. Energy=    -387.3417727       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3866121  6.5498         -381.8368601  5.5049         -387.3417727  31.249  21.604   2.671  54.286
        *NEW* (Placed in 11)                                    Known (#6)
 checkperc> Increasing con cutoff atoms   134  144 from     0.10942E-01 to     0.11267E-01 ref=     2.3839    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46166.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   127
 intlbfgs> Backtracking      2 steps, current active atoms=   127
 intlbfgs> Backtracking      3 steps, current active atoms=   126
 intlbfgs> Backtracking      4 steps, current active atoms=   124
 intlbfgs> Backtracking      5 steps, current active atoms=   121
 intlbfgs> switch on true potential at step   2338 fraction=    0.990000 images=    15 time=       3.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2363 steps, energy/image=     13103.18120     RMS=875.4129756     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   54.77     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.1272 Dev= 3.07% S= 43.51 time= 23.59
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  12.06
 isnewts> transition state is the same as number        3 energy=     -379.8428230693
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1166 steps. Energy=    -387.3417727       time=       3.42
 Minus side of path:                     970 steps. Energy=    -379.8648387       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  7.4989         -379.8428231 0.22016E-01     -379.8648387  20.011  18.893   3.757  38.590
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     49487.    
 decide> The unconnected minima in the chain and their distances are:
    10       30.65     3    11       27.39     1 
 

 tryconnect> Interpolation for minima 3_U 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=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    276 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    301 steps, energy/image=    -366.8459630     RMS=1.525602731     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   37.88     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 385 RMS= 0.0877 Dev= 5.21% S= 36.28 time= 5.68
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.27
 isnewts> transition state is the same as number        2 energy=     -379.1295537785
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> Interpolation for minima 1_S 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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -365.0685384     RMS=1.707879033     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   28.77     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1096 Dev= 1.41% S= 29.09 time= 2.97
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   7.83

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     969 steps. Energy=    -388.8877249       time=       2.20
 Minus side of path:                    1008 steps. Energy=    -389.1978423       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  3.2389         -385.6488050  3.5490         -389.1978423  19.869  15.774   3.381  42.886
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    39   50 from     0.32466E-01 to     0.33648E-01 ref=     2.5055    
 checkperc> Increasing con cutoff atoms    38   47 from     0.12210     to     0.13840     ref=     5.6409    
 checkperc> Increasing con cutoff atoms    39   44 from     0.15758E-01 to     0.17185E-01 ref=     2.5328    
 checkperc> Increasing con cutoff atoms    39   45 from     0.58721E-02 to     0.60180E-02 ref=     3.6162    
 checkperc> Increasing con cutoff atoms    39   46 from     0.12296E-01 to     0.12689E-01 ref=     4.5141    
 checkperc> Increasing con cutoff atoms   134  144 from     0.11267E-01 to     0.11274E-01 ref=     2.3839    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     45528.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.88    12    12       23.50     1 
 

 tryconnect> Interpolation for minima 2_F 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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    255 fraction=    0.990000 images=     6 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    280 steps, energy/image=    -211.6086634     RMS=15.00014386     images=   7
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   51.08     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 525 RMS= 0.4890 Dev= 5.54% S= 53.45 time= 10.00
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=   8.92

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     973 steps. Energy=    -382.1396081       time=       2.24
 Minus side of path:                    1004 steps. Energy=    -382.0596181       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1396081 0.95216E-01     -382.0443925 0.15226E-01     -382.0596181   2.076   2.010   2.167  66.916
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    95   97 from     0.66443E-02 to     0.68324E-02 ref=     2.1257    
 checkperc> Increasing con cutoff atoms    95   97 from     0.68324E-02 to     0.68865E-02 ref=     2.1257    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -334.9532609     RMS=9.717462353     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   31.36     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.2339 Dev= 1.55% S= 24.53 time= 3.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1102 steps. Energy=    -388.8877249       time=       2.75
 Minus side of path:                     959 steps. Energy=    -384.7510814       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  4.1743         -384.7134708 0.37611E-01     -384.7510814  24.932  23.552   2.715  53.410
        Known (#12)                                             Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     39763.    
 decide> The unconnected minima in the chain and their distances are:
    10       32.98     5    11       15.59    13 
 

 tryconnect> Interpolation for minima 5_U 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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    313 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    338 steps, energy/image=    -243.8319392     RMS=25.05719462     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   40.10     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1392 Dev= 3.97% S= 43.21 time= 7.08
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=   8.20

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     977 steps. Energy=    -391.8621430       time=       2.30
 Minus side of path:                    1014 steps. Energy=    -391.8529909       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8621430  1.6453         -390.2168724  1.6361         -391.8529909  19.338  18.444   2.105  68.873
        *NEW* (Placed in 16)                                    Known (#5)
 checkperc> Increasing con cutoff atoms    57   58 from     0.34386E-02 to     0.52608E-02 ref=     1.2320    
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1009 steps. Energy=    -392.0962740       time=       2.45
 Minus side of path:                     983 steps. Energy=    -391.8621430       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0962740  1.9923         -390.1040050  1.7581         -391.8621430  21.971  18.518   6.833  21.221
        *NEW* (Placed in 17)                                    Known (#16)
 checkperc> Increasing con cutoff atoms    29   38 from     0.38569E-01 to     0.43532E-01 ref=     3.8224    
 checkperc> Increasing con cutoff atoms    36   50 from     0.85521E-01 to     0.93661E-01 ref=     2.4634    
 checkperc> Increasing con cutoff atoms    38   42 from     0.62465E-01 to     0.62467E-01 ref=     4.4537    
 checkperc> Increasing con cutoff atoms    50   54 from     0.20502E-01 to     0.21567E-01 ref=     2.4487    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_U 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=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -358.9534677     RMS=13.75143359     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     11    13 dist=   20.73     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0413 Dev= 0.73% S= 15.92 time= 1.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     998 steps. Energy=    -389.1549858       time=       2.38
 Minus side of path:                     980 steps. Energy=    -388.3866121       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858  1.0600         -388.0949983 0.29161         -388.3866121  15.853  15.009   5.209  27.836
        *NEW* (Placed in 18)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    38   42 from     0.62467E-01 to     0.72942E-01 ref=     4.4537    
 checkperc> Increasing con cutoff atoms    39   44 from     0.17185E-01 to     0.21793E-01 ref=     2.5328    
 checkperc> Increasing con cutoff atoms    39   45 from     0.60180E-02 to     0.10544E-01 ref=     3.6162    
 checkperc> Increasing con cutoff atoms    39   46 from     0.12689E-01 to     0.17432E-01 ref=     4.5141    
 checkperc> Increasing con cutoff atoms    40   44 from     0.10395E-02 to     0.19087E-02 ref=     1.3812    
 checkperc> Increasing con cutoff atoms    40   45 from     0.31113E-02 to     0.40111E-02 ref=     2.1597    
 checkperc> Increasing con cutoff atoms    40   46 from     0.27229E-02 to     0.45021E-02 ref=     3.1110    
 checkperc> Increasing con cutoff atoms    41   42 from     0.19249E-02 to     0.20105E-02 ref=     1.3578    
 checkperc> Increasing con cutoff atoms    41   44 from     0.18691E-02 to     0.28518E-02 ref=     2.2651    
 checkperc> Increasing con cutoff atoms    41   45 from     0.13095E-02 to     0.13439E-02 ref=     2.2378    
 checkperc> Increasing con cutoff atoms    41   48 from     0.70671E-02 to     0.74013E-02 ref=     2.3412    
 checkperc> Increasing con cutoff atoms    41   49 from     0.85243E-02 to     0.89419E-02 ref=     2.7202    
 checkperc> Increasing con cutoff atoms    42   49 from     0.26124E-02 to     0.28100E-02 ref=     2.3310    
 checkperc> Increasing con cutoff atoms    43   45 from     0.62159E-02 to     0.72042E-02 ref=     3.5256    
 checkperc> Increasing con cutoff atoms    43   47 from     0.77279E-02 to     0.80140E-02 ref=     2.8443    
 checkperc> Increasing con cutoff atoms    43   49 from     0.25156E-02 to     0.25762E-02 ref=     2.4277    
 checkperc> Increasing con cutoff atoms    44   47 from     0.71068E-02 to     0.72617E-02 ref=     3.4575    
 checkperc> Increasing con cutoff atoms    44   48 from     0.95113E-02 to     0.97842E-02 ref=     4.4915    
 checkperc> Increasing con cutoff atoms    44   49 from     0.97420E-02 to     0.10164E-01 ref=     4.4335    
 checkperc> Increasing con cutoff atoms    45   47 from     0.75901E-02 to     0.77294E-02 ref=     2.3804    
 checkperc> Increasing con cutoff atoms    45   48 from     0.77009E-02 to     0.77854E-02 ref=     4.0159    
 checkperc> Increasing con cutoff atoms    45   49 from     0.73921E-02 to     0.76123E-02 ref=     3.5817    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     8432.3    
 decide> The unconnected minima in the chain and their distances are:
    10       20.33    17    18        1.30    13 
 

 tryconnect> Interpolation for minima 10_F and 17_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    107 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    132 steps, energy/image=     101.6892226     RMS=19.87035628     images=   4
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     10    17 dist=   28.27     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0924 Dev= 1.14% S= 22.21 time= 3.13
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):        202
 DNEB run yielded 2 true transition state(s) time=  23.54

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1106 steps. Energy=    -392.1067760       time=       2.87
 Minus side of path:                     958 steps. Energy=    -392.1938277       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1067760 0.28469         -391.8220871 0.37174         -392.1938277  13.711   9.519   2.724  53.222
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    42   47 from     0.55141E-03 to     0.74856E-03 ref=     1.3720    
 checkperc> Increasing con cutoff atoms    50   54 from     0.21567E-01 to     0.23165E-01 ref=     2.4487    
 checkperc> Increasing con cutoff atoms   120  123 from     0.17520E-01 to     0.18439E-01 ref=     2.5256    
 checkperc> Increasing con cutoff atoms   122  128 from     0.62830E-02 to     0.64305E-02 ref=     2.7022    
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1020 steps. Energy=    -392.0962740       time=       2.49
 Minus side of path:                     968 steps. Energy=    -392.8069144       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0962740 0.79171         -391.3045667  1.5023         -392.8069144  34.650  32.489   2.707  53.573
        Known (#17)                                             *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    29   39 from     0.14752     to     0.18967     ref=     4.7707    
 checkperc> Increasing con cutoff atoms    35   37 from     0.22686E-01 to     0.24591E-01 ref=     3.0943    
 checkperc> Increasing con cutoff atoms    38   42 from     0.72942E-01 to     0.79490E-01 ref=     4.4537    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 13_S and 18_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   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=    -380.5672885     RMS=7.440669936     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     13    18 dist=   10.45     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.1586 Dev= 14.26% S= 1.30 time= 0.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.36

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     863 steps. Energy=    -389.1549858       time=       1.89
 Minus side of path:                     907 steps. Energy=    -389.1978423       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858 0.35496E-02     -389.1514363 0.46406E-01     -389.1978423   1.301   1.299   4.119  35.199
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     6423.9    
 decide> The unconnected minima in the chain and their distances are:
    10        3.80    20    19       18.52    17 
 

 tryconnect> Interpolation for minima 10_F and 20_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   143
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -387.6446081     RMS=.5709604271     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     10    20 dist=   12.27     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 118 RMS= 5.9809 Dev= 25.67% S= 20.09 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     955 steps. Energy=    -392.2090778       time=       2.23
 Minus side of path:                     941 steps. Energy=    -390.1576218       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2090778  3.2459         -388.9631430  1.1945         -390.1576218  21.236  15.443  13.460  10.773
        Known (#10)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> Interpolation for minima 17_S and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -342.7650805     RMS=17.55463875     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     17    19 dist=   23.32     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0929 Dev= 0.36% S= 19.12 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.54

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     939 steps. Energy=    -392.0962740       time=       2.16
 Minus side of path:                     993 steps. Energy=    -394.2873233       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0962740 0.33124         -391.7650349  2.5223         -394.2873233  20.824  18.488   3.276  44.261
        Known (#17)                                             *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms    29   36 from     0.38351E-01 to     0.40420E-01 ref=     2.4544    
 checkperc> Increasing con cutoff atoms    29   37 from     0.83959E-01 to     0.91350E-01 ref=     2.5881    
 checkperc> Increasing con cutoff atoms    35   36 from     0.12757E-01 to     0.15343E-01 ref=     2.2424    
 checkperc> Increasing con cutoff atoms    35   38 from     0.35225E-01 to     0.37365E-01 ref=     2.7733    
 checkperc> Increasing con cutoff atoms    41   47 from     0.33478E-02 to     0.36751E-02 ref=     2.4054    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29570E-02 to     0.29973E-02 ref=     2.7027    
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     4272.0    
 decide> The unconnected minima in the chain and their distances are:
    10        3.80    20    19       16.07    23 
 

 tryconnect> Interpolation for minima 10_F and 20_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=   143
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -388.0792803     RMS=.5649280887     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     10    20 dist=   7.349     Attempts, images and iterations=     1    16   560
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 560 RMS= 0.0054 Dev= 2.68% S= 4.00 time= 12.54
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.20

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     929 steps. Energy=    -392.1938277       time=       2.14
 Minus side of path:                     909 steps. Energy=    -392.2090778       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277 0.78007E-01     -392.1158205 0.93257E-01     -392.2090778   3.813   3.803   3.510  41.309
        Known (#20)                                             Known (#10)
 Unconnected minimum 20 found its way to F set.

 tryconnect> Interpolation for minima 19_F and 23_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -376.6999607     RMS=7.921508174     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     19    23 dist=   21.00     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0717 Dev= 0.76% S= 16.68 time= 1.75
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1217 steps. Energy=    -393.2148533       time=       3.39
 Minus side of path:                     965 steps. Energy=    -392.1067760       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2148533  1.1138         -392.1010408 0.57351E-02     -392.1067760  15.719  15.077   3.978  36.449
        *NEW* (Placed in 24)                                    Known (#19)
 checkperc> Increasing con cutoff atoms    38   42 from     0.79490E-01 to     0.90705E-01 ref=     4.4537    
 checkperc> Increasing con cutoff atoms    42   44 from     0.24432E-02 to     0.26085E-02 ref=     2.1521    
 checkperc> Increasing con cutoff atoms    42   45 from     0.10852E-02 to     0.11495E-02 ref=     1.3368    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29973E-02 to     0.31919E-02 ref=     2.7027    
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 24 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     149.05    
 decide> The unconnected minima in the chain and their distances are:
    24        5.30    23 
 

 tryconnect> Interpolation for minima 23_S and 24_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=   144
 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=    -389.2307618     RMS=2.500206788     images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     23    24 dist=   12.73     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.1923 Dev= 0.28% S= 5.36 time= 0.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     960 steps. Energy=    -394.2873233       time=       2.23
 Minus side of path:                     964 steps. Energy=    -393.2148533       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2873233  1.7395         -392.5478275 0.66703         -393.2148533   5.615   5.297   4.946  29.315
        Known (#23)                                             Known (#24)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -384.7510814 0.37611E-01    -384.7134708  4.1743        -388.8877249  24.932  23.552   2.715  53.410
  13     -388.8877249  3.2389        -385.6488050  3.5490        -389.1978423  19.869  15.774   3.381  42.886
  21     -389.1978423 0.46406E-01    -389.1514363 0.35496E-02    -389.1549858   1.301   1.299   4.119  35.199
  18     -389.1549858  1.0600        -388.0949983 0.29161        -388.3866121  15.853  15.009   5.209  27.836
  11     -388.3866121  6.5498        -381.8368601  5.5049        -387.3417727  31.249  21.604   2.671  54.286
   3     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.772  38.446
  10     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.289
   5     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.420
   9     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.550  24.306   2.197  65.985
   1     -379.2425411 0.68380        -378.5587362 0.64447        -379.2032097   8.894   8.858   4.173  34.748
   2     -379.2032097 0.73656E-01    -379.1295538  12.723        -391.8529909  42.492  40.085   1.865  77.736
  16     -391.8529909  1.6361        -390.2168724  1.6453        -391.8621430  19.338  18.444   2.105  68.873
  17     -391.8621430  1.7581        -390.1040050  1.9923        -392.0962740  21.971  18.518   6.833  21.221
  23     -392.0962740 0.33124        -391.7650349  2.5223        -394.2873233  20.824  18.488   3.276  44.261
  26     -394.2873233  1.7395        -392.5478275 0.66703        -393.2148533   5.615   5.297   4.946  29.315
  25     -393.2148533  1.1138        -392.1010408 0.57351E-02    -392.1067760  15.719  15.077   3.978  36.449
  19     -392.1067760 0.28469        -391.8220871 0.37174        -392.1938277  13.711   9.519   2.724  53.222
  24     -392.1938277 0.78007E-01    -392.1158205 0.93257E-01    -392.2090778   3.813   3.803   3.510  41.309
   8     -392.2090778  8.4068        -383.8023118 0.46466        -384.2669700  30.575  27.037   1.718  84.379

 Number of TS in the path       =     19
 Number of cycles               =     14

 Elapsed time=                               534.79
 OPTIM> # of energy calls=                         52 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=            240518 time=         306.06 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      1819 time=           7.40 %=  1.4
