
 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)@comp30.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=    -376.8434946     RMS force=    0.9352800497E-06
 OPTIM> Final energy  =    -385.2394514     RMS force=    0.9243098185E-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      60.66547993    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.22008E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.31     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=     2
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    635 fraction=    0.990000 images=     7 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    660 steps, energy/image=    -78.71221772     RMS=11.55162238     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   73.39     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.1123529514    
 Double-ended search iterations= 770 RMS= 0.1304 Dev= 3.49% S= 69.97 time= 19.84
 Following    3 images are candidates for TS:    5    9   17  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):        146
 Converged to TS (number of iterations):         78
 DNEB run yielded 3 true transition state(s) time=  26.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1015 steps. Energy=    -376.9056308       time=       2.99
 Minus side of path:                    1000 steps. Energy=    -376.8434946       time=       3.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.9056308 0.78371E-01     -376.8272595 0.16235E-01     -376.8434946   7.557   7.467  10.740  13.501
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    81   83 from     0.76924E-01 to     0.76931E-01 ref=     2.5594    
 checkperc> Increasing con cutoff atoms    83   84 from     0.84415E-02 to     0.84438E-02 ref=     1.5278    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     992 steps. Energy=    -381.9741642       time=       3.15
 Minus side of path:                     967 steps. Energy=    -382.0198249       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9741642 0.39042E-01     -381.9351222 0.84703E-01     -382.0198249   1.380   1.367   7.664  18.919
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1059 steps. Energy=    -382.9986292       time=       3.69
 Minus side of path:                     959 steps. Energy=    -381.9741642       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9986292  1.0446         -381.9539938 0.20170E-01     -381.9741642  19.499  18.654   3.132  46.292
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    83   85 from     0.40685E-01 to     0.40733E-01 ref=     2.4804    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     62494.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.92     6     5       38.38     3 
 

 tryconnect> Interpolation for minima 2_F 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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -344.1591541     RMS=18.04725512     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   23.85     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.0526 Dev= 0.44% S= 18.18 time= 2.27
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1050 steps. Energy=    -385.2394514       time=       2.63
 Minus side of path:                     940 steps. Energy=    -382.9986292       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2394514  2.3023         -382.9371072 0.61522E-01     -382.9986292  18.317  17.924   3.563  40.697
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    538 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    563 steps, energy/image=    -367.9186918     RMS=2.384620351     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   40.62     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0376 Dev= 1.52% S= 42.74 time= 5.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        233
 DNEB run yielded 1 true transition state(s) time=  20.26

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1080 steps. Energy=    -382.0757114       time=       3.67
 Minus side of path:                    1098 steps. Energy=    -381.6029725       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0757114 0.49800         -381.5777139 0.25259E-01     -381.6029725  18.051   9.810   6.262  23.154
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   121  124 from     0.63406E-02 to     0.64389E-02 ref=     2.2626    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     58231.    
 decide> The unconnected minima in the chain and their distances are:
     4       38.72     3 
 

 tryconnect> Interpolation for minima 3_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    390 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    415 steps, energy/image=    -368.5381103     RMS=1.363491383     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   41.27     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0403 Dev= 1.01% S= 43.16 time= 5.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        222
 DNEB run yielded 1 true transition state(s) time=  20.33

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     993 steps. Energy=    -385.8967771       time=       2.63
 Minus side of path:                     980 steps. Energy=    -385.2394514       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8967771 0.67456         -385.2222203 0.17231E-01     -385.2394514   6.955   5.982   6.934  20.911
        *NEW* (Placed in 9)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    97  103 from     0.72805E-02 to     0.78100E-02 ref=     2.7033    
 checkperc> Increasing con cutoff atoms   114  116 from     0.53798E-02 to     0.54096E-02 ref=     1.3387    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     67719.    
 decide> The unconnected minima in the chain and their distances are:
     5       40.72     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    358 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    383 steps, energy/image=    -367.4537330     RMS=.4415835327     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   41.85     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0466 Dev= 4.36% S= 47.35 time= 5.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        249
 DNEB run yielded 1 true transition state(s) time=  21.10

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1332 steps. Energy=    -382.0757114       time=       4.49
 Minus side of path:                    1018 steps. Energy=    -384.0630761       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0757114  2.8113         -379.2643743  4.7987         -384.0630761  37.422  35.580   1.950  74.351
        Known (#7)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    82   83 from     0.10208E-01 to     0.10915E-01 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    82   84 from     0.72167E-01 to     0.72329E-01 ref=     2.5503    
 checkperc> Increasing con cutoff atoms    83   84 from     0.84438E-02 to     0.89774E-02 ref=     1.5278    
 checkperc> Increasing con cutoff atoms    83   85 from     0.40733E-01 to     0.47474E-01 ref=     2.4804    
 checkperc> Increasing con cutoff atoms    83   86 from     0.38469E-01 to     0.40273E-01 ref=     3.3842    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     69085.    
 decide> The unconnected minima in the chain and their distances are:
     4       40.99     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    437 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    462 steps, energy/image=    -365.1867012     RMS=.4746531006     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   41.57     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0538 Dev= 1.83% S= 46.83 time= 5.72
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     72238.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.60     7    10       41.12     3 
 

 tryconnect> Interpolation for minima 2_F and 7_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     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -366.2043684     RMS=10.11207167     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   24.29     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.2725 Dev= 0.77% S= 14.15 time= 2.31
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1015 steps. Energy=    -382.0757114       time=       2.62
 Minus side of path:                    1005 steps. Energy=    -383.1759484       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0757114 0.29740         -381.7783156  1.3976         -383.1759484  14.610  11.957   3.573  40.581
        Known (#7)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    91   92 from     0.54032E-02 to     0.64154E-02 ref=    0.98121    
 checkperc> Increasing con cutoff atoms   114  116 from     0.54096E-02 to     0.55561E-02 ref=     1.3387    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    314 fraction=    0.990000 images=     5 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    339 steps, energy/image=    -366.2757448     RMS=.7796434770     images=   6
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   42.64     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0309 Dev= 4.78% S= 45.02 time= 5.49
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1048 steps. Energy=    -381.4448094       time=       3.12
 Minus side of path:                    1052 steps. Energy=    -376.9056308       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4448094  4.8033         -376.6415071 0.26412         -376.9056308  15.214  14.167   2.943  49.270
        *NEW* (Placed in 12)                                    Known (#3)
 checkperc> Increasing con cutoff atoms    82   83 from     0.10915E-01 to     0.10986E-01 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    82   84 from     0.72329E-01 to     0.73109E-01 ref=     2.5503    
 checkperc> Increasing con cutoff atoms    83   84 from     0.89774E-02 to     0.89843E-02 ref=     1.5278    
 checkperc> Increasing con cutoff atoms    83   86 from     0.40273E-01 to     0.40278E-01 ref=     3.3842    
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     49416.    
 decide> The unconnected minima in the chain and their distances are:
     9        8.81    11    10       36.49    12 
 

 tryconnect> Interpolation for minima 9_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   128
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -359.9556222     RMS=12.09193394     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   15.21     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1070 Dev= 1.50% S= 8.97 time= 0.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.63

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1045 steps. Energy=    -386.0833114       time=       3.52
 Minus side of path:                     931 steps. Energy=    -383.1759484       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0833114  2.9092         -383.1740658 0.18827E-02     -383.1759484  11.204  10.500   5.609  25.852
        *NEW* (Placed in 13)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    96  102 from     0.67359E-02 to     0.71325E-02 ref=     2.4030    
 checkperc> Increasing con cutoff atoms   102  103 from     0.50437E-02 to     0.56760E-02 ref=     2.4229    
 checkperc> Increasing con cutoff atoms   102  104 from     0.15144E-02 to     0.20162E-02 ref=     1.3855    
 checkperc> Increasing con cutoff atoms   114  116 from     0.55561E-02 to     0.57998E-02 ref=     1.3387    
 checkperc> Increasing con cutoff atoms   116  118 from     0.69210E-02 to     0.70332E-02 ref=     1.4584    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 10_U and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    16
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    130 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    155 steps, energy/image=    -375.3803681     RMS=.7166330867     images=   4
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   38.30     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0333 Dev= 0.35% S= 37.23 time= 4.82
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1140 steps. Energy=    -384.0630761       time=       3.62
 Minus side of path:                    1011 steps. Energy=    -381.4448094       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0630761  2.6459         -381.4171877 0.27622E-01     -381.4448094  37.188  36.526   1.834  79.078
        Known (#10)                                             Known (#12)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     248.35    
 decide> The unconnected minima in the chain and their distances are:
     9        6.28    13 
 

 tryconnect> Interpolation for minima 9_F and 13_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   139
 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=    -382.1037120     RMS=.1086263307     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      9    13 dist=   6.833     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0489 Dev= 0.32% S= 6.29 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.49

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     992 steps. Energy=    -386.0833114       time=       3.72
 Minus side of path:                     934 steps. Energy=    -385.8967771       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0833114 0.18719         -385.8961222 0.65498E-03     -385.8967771   6.295   6.279   2.166  66.947
        Known (#13)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -376.8434946 0.16235E-01    -376.8272595 0.78371E-01    -376.9056308   7.557   7.467  10.740  13.501
   9     -376.9056308 0.26412        -376.6415071  4.8033        -381.4448094  15.214  14.167   2.943  49.270
  11     -381.4448094 0.27622E-01    -381.4171877  2.6459        -384.0630761  37.188  36.526   1.834  79.078
   7     -384.0630761  4.7987        -379.2643743  2.8113        -382.0757114  37.422  35.580   1.950  74.351
   8     -382.0757114 0.29740        -381.7783156  1.3976        -383.1759484  14.610  11.957   3.573  40.581
  10     -383.1759484 0.18827E-02    -383.1740658  2.9092        -386.0833114  11.204  10.500   5.609  25.852
  12     -386.0833114 0.18719        -385.8961222 0.65498E-03    -385.8967771   6.295   6.279   2.166  66.947
   6     -385.8967771 0.67456        -385.2222203 0.17231E-01    -385.2394514   6.955   5.982   6.934  20.911

 Number of TS in the path       =      8
 Number of cycles               =      8

 Elapsed time=                               277.03
 OPTIM> # of energy calls=                         22 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             93645 time=         107.31 %= 38.7
 OPTIM> # of energy+gradient+Hessian calls=      1485 time=           6.48 %=  2.3
