
 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)@comp31.ch.
                 Created on  5/28/12 at 10:32:57 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=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-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      57.12696393    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12906E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     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=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    987 fraction=    0.990000 images=     6 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1012 steps, energy/image=    -281.7910137     RMS=1.437174222     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   53.88     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 560 RMS= 0.1388 Dev= 5.03% S= 69.89 time= 11.75
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         88
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  34.71

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     982 steps. Energy=    -367.5960806       time=       2.38
 Minus side of path:                     974 steps. Energy=    -366.7851496       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.5960806  2.0411         -365.5550105  1.2301         -366.7851496  14.217  13.417   3.908  37.103
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    80   93 from     0.34301E-01 to     0.37813E-01 ref=     3.8045    
 checkperc> Increasing con cutoff atoms    89   90 from     0.55357E-02 to     0.65286E-02 ref=     1.2347    
 checkperc> Increasing con cutoff atoms    91   93 from     0.63078E-02 to     0.85204E-02 ref=     1.4559    
 checkperc> Increasing con cutoff atoms    91  105 from     0.92085E-01 to     0.94673E-01 ref=     2.4951    
 checkperc> Increasing con cutoff atoms   100  101 from     0.59538E-02 to     0.60508E-02 ref=    0.98471    
 checkperc> Increasing con cutoff atoms   105  108 from     0.21373E-01 to     0.21892E-01 ref=     2.0042    
 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=     97681.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    664 fraction=    0.990000 images=     5 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    689 steps, energy/image=    -254.0221355     RMS=1.615560639     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   50.55     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 525 RMS= 0.1528 Dev= 8.41% S= 66.51 time= 10.25
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=   9.67

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     991 steps. Energy=    -368.0430286       time=       2.29
 Minus side of path:                    1723 steps. Energy=    -379.2415195       time=       6.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.0430286 0.42847         -367.6145580  11.627         -379.2415195  55.503  50.278   2.589  55.999
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    54   62 from     0.48378E-01 to     0.56022E-01 ref=     2.4321    
 checkperc> Increasing con cutoff atoms    54   63 from     0.88261E-01 to     0.92478E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms    54   64 from     0.38556E-01 to     0.52503E-01 ref=     3.8077    
 checkperc> Increasing con cutoff atoms    71   72 from     0.31466E-02 to     0.40415E-02 ref=     1.2351    
 checkperc> Increasing con cutoff atoms    76   79 from     0.14123E-01 to     0.15976E-01 ref=     2.0008    
 checkperc> Increasing con cutoff atoms    93  105 from     0.70498E-02 to     0.10628E-01 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    93  107 from     0.77501E-01 to     0.87900E-01 ref=     2.4149    
 checkperc> Increasing con cutoff atoms    93  108 from     0.13632     to     0.17353     ref=     2.5112    
 checkperc> Increasing con cutoff atoms    93  109 from     0.60401E-01 to     0.63636E-01 ref=     3.7996    
 checkperc> Increasing con cutoff atoms   105  108 from     0.21892E-01 to     0.26385E-01 ref=     2.0042    
 checkperc> Increasing con cutoff atoms   106  107 from     0.24140E-01 to     0.28157E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms    71   72 from     0.40415E-02 to     0.43316E-02 ref=     1.2351    
 checkperc> Increasing con cutoff atoms    76   79 from     0.15976E-01 to     0.17002E-01 ref=     2.0008    
 checkperc> Increasing con cutoff atoms    93  105 from     0.10628E-01 to     0.11223E-01 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    93  107 from     0.87900E-01 to     0.93834E-01 ref=     2.4149    
 checkperc> Increasing con cutoff atoms    93  108 from     0.17353     to     0.17554     ref=     2.5112    
 checkperc> Increasing con cutoff atoms    93  109 from     0.63636E-01 to     0.65878E-01 ref=     3.7996    
 checkperc> Increasing con cutoff atoms   105  107 from     0.65849E-02 to     0.74560E-02 ref=     1.3318    
 checkperc> Increasing con cutoff atoms   106  107 from     0.28157E-01 to     0.28791E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms   106  109 from     0.81804E-01 to     0.93314E-01 ref=     2.8003    
 checkperc> Increasing con cutoff atoms   125  126 from     0.54621E-02 to     0.56932E-02 ref=    0.98445    
 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=     26986.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     5     4       26.82     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=    67
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    104 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -298.3848223     RMS=31.42361196     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   27.80     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.2081 Dev= 2.04% S= 23.80 time= 3.01
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     917 steps. Energy=    -378.5940836       time=       2.13
 Minus side of path:                     941 steps. Energy=    -379.2415195       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.5940836 0.18352E-01     -378.5757312 0.66579         -379.2415195   5.993   5.659   2.165  66.984
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    80   93 from     0.37813E-01 to     0.39458E-01 ref=     3.8045    
 checkperc> Increasing con cutoff atoms    89   91 from     0.66421E-02 to     0.69485E-02 ref=     1.3375    
 checkperc> Increasing con cutoff atoms    93  106 from     0.31696E-01 to     0.49278E-01 ref=     2.4224    
 checkperc> Increasing con cutoff atoms    93  107 from     0.93834E-01 to     0.10864     ref=     2.4149    
 checkperc> Increasing con cutoff atoms    93  108 from     0.17554     to     0.22363     ref=     2.5112    
 checkperc> Increasing con cutoff atoms    94  105 from     0.63044E-01 to     0.72897E-01 ref=     2.5319    
 checkperc> Increasing con cutoff atoms   106  107 from     0.28791E-01 to     0.29037E-01 ref=     2.2467    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    112 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    137 steps, energy/image=    -314.6998282     RMS=11.13540219     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   32.16     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0328 Dev= 0.47% S= 27.61 time= 3.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   7.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     990 steps. Energy=    -367.7286525       time=       2.47
 Minus side of path:                     972 steps. Energy=    -367.2485470       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.7286525 0.48162         -367.2470371 0.15098E-02     -367.2485470   7.414   7.340   2.831  51.220
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    80   93 from     0.39458E-01 to     0.39951E-01 ref=     3.8045    
 checkperc> Increasing con cutoff atoms    91   93 from     0.85204E-02 to     0.85712E-02 ref=     1.4559    
 checkperc> Increasing con cutoff atoms    91  105 from     0.94673E-01 to     0.98592E-01 ref=     2.4951    
 checkperc> Increasing con cutoff atoms   100  101 from     0.60508E-02 to     0.63167E-02 ref=    0.98471    
 checkperc> Increasing con cutoff atoms   121  126 from     0.92147E-02 to     0.10168E-01 ref=     3.1798    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     19625.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.86     6     4       23.41     8     7        3.01     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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -181.6451712     RMS=187.0225927     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   27.07     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.8953 Dev= 2.26% S= 22.83 time= 3.04
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  12.68

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1039 steps. Energy=    -379.2415195       time=       2.68
 Minus side of path:                     904 steps. Energy=    -379.8528223       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2415195  4.0578         -375.1836741  4.6691         -379.8528223  28.605  27.652   4.573  31.711
        Known (#5)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     1    3 from     0.26955E-02 to     0.64169E-02 ref=     1.0536    
 checkperc> Increasing con cutoff atoms     1    4 from     0.18810E-01 to     0.20818E-01 ref=     1.7365    
 checkperc> Increasing con cutoff atoms     1    5 from     0.38105E-01 to     0.90883E-01 ref=     1.9427    
 checkperc> Increasing con cutoff atoms     1    6 from     0.60031E-02 to     0.60407E-01 ref=     2.1754    
 checkperc> Increasing con cutoff atoms     1    7 from     0.28310E-01 to     0.20583     ref=     1.7049    
 checkperc> Increasing con cutoff atoms     1    9 from     0.84135E-01 to     0.12234     ref=     3.1877    
 checkperc> Increasing con cutoff atoms     2    3 from     0.84330E-02 to     0.11095E-01 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    4 from     0.13363E-01 to     0.28644E-01 ref=     1.7345    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64100E-01 to     0.74276E-01 ref=     2.0125    
 checkperc> Increasing con cutoff atoms     2    6 from     0.58580E-01 to     0.16532     ref=     2.7759    
 checkperc> Increasing con cutoff atoms     4    5 from     0.12949E-01 to     0.12997E-01 ref=     2.0882    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34359E-01 to     0.71377E-01 ref=     3.2395    
 checkperc> Increasing con cutoff atoms     4    7 from     0.70159E-01 to     0.19584     ref=     3.2190    
 checkperc> Increasing con cutoff atoms     4    9 from     0.40372E-01 to     0.12564     ref=     2.9244    
 checkperc> Increasing con cutoff atoms     5    7 from     0.18601E-01 to     0.42953E-01 ref=     2.3649    
 checkperc> Increasing con cutoff atoms     6    7 from     0.17529E-02 to     0.20424E-02 ref=     1.4277    
 checkperc> Increasing con cutoff atoms     6    8 from     0.11071E-01 to     0.41574E-01 ref=     1.9494    
 checkperc> Increasing con cutoff atoms     7    8 from     0.54426E-03 to     0.68696E-02 ref=    0.96188    
 checkperc> Increasing con cutoff atoms     7   11 from     0.36706E-01 to     0.11370     ref=     4.5501    
 checkperc> Increasing con cutoff atoms     7   12 from     0.87591E-01 to     0.23164     ref=     4.4901    
 checkperc> Increasing con cutoff atoms     7   13 from     0.32657E-01 to     0.61154E-01 ref=     5.8951    
 checkperc> Increasing con cutoff atoms     8   10 from     0.11445     to     0.48780     ref=     4.8127    
 checkperc> Increasing con cutoff atoms    15   20 from     0.74821E-02 to     0.74991E-02 ref=     2.1605    
 checkperc> Increasing con cutoff atoms   107  110 from     0.30356E-01 to     0.36802E-01 ref=     2.4498    
 checkperc> Increasing con cutoff atoms   131  134 from     0.51109E-01 to     0.52464E-01 ref=     2.7603    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -322.5363204     RMS=14.19483157     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   29.45     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0213 Dev= 0.25% S= 23.74 time= 2.97
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     994 steps. Energy=    -368.0430286       time=       3.20
 Minus side of path:                    1005 steps. Energy=    -367.2485470       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -368.0430286  1.0168         -367.0261828 0.22236         -367.2485470  24.770  23.411   2.491  58.199
        Known (#4)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S 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=   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=    -363.9675538     RMS=.4086874186E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   3.154     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0251 Dev= 0.24% S= 3.02 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     963 steps. Energy=    -367.7286525       time=       2.60
 Minus side of path:                     953 steps. Energy=    -367.5960806       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.7286525 0.13857         -367.5900868 0.59938E-02     -367.5960806   3.025   3.014   2.664  54.432
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     6545.6    
 decide> The unconnected minima in the chain and their distances are:
     2       18.68     9 
 

 tryconnect> Interpolation for minima 2_F and 9_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=    -374.4021005     RMS=1.407375898     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   22.85     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.8730 Dev= 2.65% S= 22.67 time= 1.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        194
 DNEB run yielded 1 true transition state(s) time=  15.56

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1146 steps. Energy=    -379.2415195       time=       3.46
 Minus side of path:                     939 steps. Energy=    -377.7762507       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2415195  1.5672         -377.6743208 0.10193         -377.7762507  24.731  23.270   6.577  22.047
        Known (#5)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    80   93 from     0.39951E-01 to     0.48808E-01 ref=     3.8045    
 checkperc> Increasing con cutoff atoms    93  109 from     0.65878E-01 to     0.71759E-01 ref=     3.7996    
 checkperc> Increasing con cutoff atoms   105  107 from     0.74560E-02 to     0.79276E-02 ref=     1.3318    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     13091.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.68     9 
 

 tryconnect> Interpolation for minima 2_F and 9_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -342.4733109     RMS=7.606676816     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   26.97     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.4027 Dev= 4.19% S= 25.91 time= 25.85
 Following    2 images are candidates for TS:   12   19  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   7.94
 isnewts> transition state is the same as number        5 energy=     -375.1836741095
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1045 steps. Energy=    -379.2415195       time=       2.63
 Minus side of path:                     999 steps. Energy=    -391.6057956       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2415195  10.939         -368.3025961  23.303         -391.6057956  27.123  19.674   2.690  53.913
        Known (#5)                                              Known (#2)

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1051 steps. Energy=    -379.2415195       time=       2.65
 Minus side of path:                     883 steps. Energy=    -379.8528223       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2415195  4.0578         -375.1836741  4.6691         -379.8528223  28.614  27.668   4.549  31.874
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -366.7851496  1.2301        -365.5550105  2.0411        -367.5960806  14.217  13.417   3.908  37.103
   7     -367.5960806 0.59938E-02    -367.5900868 0.13857        -367.7286525   3.025   3.014   2.664  54.432
   4     -367.7286525 0.48162        -367.2470371 0.15098E-02    -367.2485470   7.414   7.340   2.831  51.220
   6     -367.2485470 0.22236        -367.0261828  1.0168        -368.0430286  24.770  23.411   2.491  58.199
   2     -368.0430286 0.42847        -367.6145580  11.627        -379.2415195  55.503  50.278   2.589  55.999
   9     -379.2415195  10.939        -368.3025961  23.303        -391.6057956  27.123  19.674   2.690  53.913

 Number of TS in the path       =      6
 Number of cycles               =      6

 Elapsed time=                               225.67
 OPTIM> # of energy calls=                         18 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             81013 time=         105.25 %= 46.6
 OPTIM> # of energy+gradient+Hessian calls=      1117 time=           5.17 %=  2.3
