
 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)@comp33.ch.
                 Created on  5/28/12 at 10:31:58 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=    -376.2671042     RMS force=    0.8865544979E-06
 OPTIM> Final energy  =    -380.2167143     RMS force=    0.8536262175E-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      33.43440089    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     37165.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.34     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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -358.1486690     RMS=2.058630616     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   38.35     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 385 RMS= 0.0869 Dev= 3.50% S= 36.94 time= 4.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1193 steps. Energy=    -376.2671042       time=       4.23
 Minus side of path:                    1001 steps. Energy=    -376.7437409       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.2671042  1.3350         -374.9321329  1.8116         -376.7437409  32.451  30.818   2.086  69.524
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    13   25 from     0.56161E-02 to     0.56913E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    14   25 from     0.50823E-01 to     0.51070E-01 ref=     2.5075    
 checkperc> Increasing con cutoff atoms    27   30 from     0.38622E-01 to     0.39306E-01 ref=     2.4439    
 checkperc> Increasing con cutoff atoms    29   31 from     0.19959E-01 to     0.20108E-01 ref=     2.3870    
 checkperc> Increasing con cutoff atoms    55   60 from     0.41155E-01 to     0.42406E-01 ref=     2.5130    
 checkperc> Increasing con cutoff atoms    89   93 from     0.27273E-01 to     0.27405E-01 ref=     2.4510    
 checkperc> Increasing con cutoff atoms    91   92 from     0.55984E-02 to     0.56047E-02 ref=    0.98118    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     735.55    
 decide> The unconnected minima in the chain and their distances are:
     2        9.02     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -374.8081818     RMS=.4676875876     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   10.14     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2302 Dev= 1.23% S= 9.58 time= 0.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   6.06

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     892 steps. Energy=    -376.1432362       time=       2.84
 Minus side of path:                     962 steps. Energy=    -377.5922968       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.1432362 0.34258E-01     -376.1089785  1.4833         -377.5922968   2.743   2.696  26.072   5.562
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     2    4 from     0.20158E-01 to     0.20885E-01 ref=     1.7354    
 checkperc> Increasing con cutoff atoms     3    6 from     0.15457E-01 to     0.16623E-01 ref=     2.3641    
 checkperc> Increasing con cutoff atoms     5    6 from     0.58851E-02 to     0.62341E-02 ref=     1.5239    
 checkperc> Increasing con cutoff atoms     5    7 from     0.36959E-01 to     0.42441E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms    18   23 from     0.15056E-02 to     0.15334E-02 ref=     1.3860    
 checkperc> Increasing con cutoff atoms    89   93 from     0.27405E-01 to     0.27487E-01 ref=     2.4510    
 checkperc> Increasing con cutoff atoms    91   92 from     0.56047E-02 to     0.56135E-02 ref=    0.98118    
 checkperc> Increasing con cutoff atoms   118  119 from     0.13504E-01 to     0.13512E-01 ref=     1.5391    
 checkperc> Increasing con cutoff atoms   118  120 from     0.65305E-01 to     0.65716E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48814E-02 to     0.48843E-02 ref=     1.5270    
 checkperc> Increasing con cutoff atoms   119  130 from     0.60485E-01 to     0.60791E-01 ref=     2.5279    
 checkperc> Increasing con cutoff atoms    18   23 from     0.15334E-02 to     0.15477E-02 ref=     1.3860    
 checkperc> Increasing con cutoff atoms    26   28 from     0.13377E-01 to     0.15575E-01 ref=     3.1180    
 checkperc> Increasing con cutoff atoms    28   29 from     0.13593E-01 to     0.14709E-01 ref=     2.0966    
 checkperc> Increasing con cutoff atoms   118  119 from     0.13512E-01 to     0.13514E-01 ref=     1.5391    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48843E-02 to     0.48864E-02 ref=     1.5270    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     285.69    
 decide> The unconnected minima in the chain and their distances are:
     2        3.19     5     4        6.32     3 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   144
 intlbfgs> Freezing    130 atoms
 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=    -375.6418480     RMS=.2478111199     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   11.46     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.3512 Dev= 1.76% S= 3.29 time= 0.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     941 steps. Energy=    -380.2167143       time=       2.98
 Minus side of path:                     959 steps. Energy=    -377.5922968       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2167143  2.9982         -377.2185090 0.37379         -377.5922968   4.052   3.189  17.228   8.417
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 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=   136
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -372.4861363     RMS=.2056683644     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   7.232     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4043 Dev= 1.12% S= 6.42 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     938 steps. Energy=    -376.6941086       time=       2.19
 Minus side of path:                     941 steps. Energy=    -376.7437409       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.6941086 0.27551E-01     -376.6665574 0.77184E-01     -376.7437409   0.998   0.992  38.696   3.747
        *NEW* (Placed in 6)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     1    6 from     0.32168E-01 to     0.32299E-01 ref=     2.1635    
 checkperc> Increasing con cutoff atoms     5   11 from     0.43401E-01 to     0.43455E-01 ref=     2.4329    
 checkperc> Increasing con cutoff atoms     5   12 from     0.98324E-01 to     0.98701E-01 ref=     2.5190    
 checkperc> Increasing con cutoff atoms     7    8 from     0.44737E-02 to     0.44834E-02 ref=    0.96593    
 checkperc> Increasing con cutoff atoms     9   13 from     0.13584E-01 to     0.13856E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    10   11 from     0.13036E-01 to     0.13051E-01 ref=     2.2624    
 checkperc> Increasing con cutoff atoms    10   13 from     0.39753E-01 to     0.40031E-01 ref=     2.7984    
 checkperc> Increasing con cutoff atoms    29   31 from     0.20108E-01 to     0.20129E-01 ref=     2.3870    
 checkperc> Increasing con cutoff atoms    55   60 from     0.42406E-01 to     0.42450E-01 ref=     2.5130    
 checkperc> Increasing con cutoff atoms    89   93 from     0.27487E-01 to     0.27508E-01 ref=     2.4510    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     285.69    
 decide> The unconnected minima in the chain and their distances are:
     4        6.58     6 
 

 tryconnect> Interpolation for minima 4_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -372.0665643     RMS=.3778750069     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   7.182     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4103 Dev= 1.22% S= 6.70 time= 0.17
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.60
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     390.81    
 decide> The unconnected minima in the chain and their distances are:
     5        7.30     3 
 

 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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -372.1301292     RMS=.2859532332     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   8.440     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 72 RMS= 0.2888 Dev= 1.44% S= 7.49 time= 0.17
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.78
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     432.33    
 decide> The unconnected minima in the chain and their distances are:
     5        7.55     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -373.5152724     RMS=.5054791339     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   8.584     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2693 Dev= 0.78% S= 7.74 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     947 steps. Energy=    -376.2376627       time=       2.60
 Minus side of path:                     993 steps. Energy=    -376.7437409       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.2376627  1.4613         -374.7763766  1.9674         -376.7437409   7.886   6.596  12.692  11.424
        *NEW* (Placed in 7)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     3    6 from     0.16623E-01 to     0.17073E-01 ref=     2.3641    
 checkperc> Increasing con cutoff atoms     5    6 from     0.62341E-02 to     0.62888E-02 ref=     1.5239    
 checkperc> Increasing con cutoff atoms     5    7 from     0.42441E-01 to     0.42499E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms    89   93 from     0.27508E-01 to     0.27667E-01 ref=     2.4510    
 checkperc> Increasing con cutoff atoms    91   92 from     0.56135E-02 to     0.56224E-02 ref=    0.98118    
 checkperc> Increasing con cutoff atoms   118  119 from     0.13514E-01 to     0.13524E-01 ref=     1.5391    
 checkperc> Increasing con cutoff atoms   118  120 from     0.65716E-01 to     0.66044E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms   119  120 from     0.48864E-02 to     0.48911E-02 ref=     1.5270    
 checkperc> Increasing con cutoff atoms   119  130 from     0.60791E-01 to     0.61040E-01 ref=     2.5279    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.0019    
 decide> The unconnected minima in the chain and their distances are:
     4        1.00     7 
 

 tryconnect> Interpolation for minima 4_F and 7_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=   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=    -372.3540544     RMS=.6778696993E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   2.605     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.0431 Dev= 2.68% S= 1.00 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     947 steps. Energy=    -376.2376627       time=       2.44
 Minus side of path:                     946 steps. Energy=    -376.1432362       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.2376627 0.10469         -376.1329736 0.10263E-01     -376.1432362   1.003   1.000  15.301   9.476
        Known (#7)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -376.2671042  1.3350        -374.9321329  1.8116        -376.7437409  32.451  30.818   2.086  69.524
   5     -376.7437409  1.9674        -374.7763766  1.4613        -376.2376627   7.886   6.596  12.692  11.424
   6     -376.2376627 0.10469        -376.1329736 0.10263E-01    -376.1432362   1.003   1.000  15.301   9.476
   2     -376.1432362 0.34258E-01    -376.1089785  1.4833        -377.5922968   2.743   2.696  26.072   5.562
   3     -377.5922968 0.37379        -377.2185090  2.9982        -380.2167143   4.052   3.189  17.228   8.417

 Number of TS in the path       =      5
 Number of cycles               =      7

 Elapsed time=                               120.81
 OPTIM> # of energy calls=                         16 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             27430 time=          32.56 %= 27.0
 OPTIM> # of energy+gradient+Hessian calls=       709 time=           3.47 %=  2.9
