
 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 10:35:14 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=    -386.9950363     RMS force=    0.9442932671E-06
 OPTIM> Final energy  =    -394.0946509     RMS force=    0.8441807438E-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      45.02925760    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     77468.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.58     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=    16
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    602 fraction=    0.990000 images=     5 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    627 steps, energy/image=    -344.8109813     RMS=2.444050187     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   45.12     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0481 Dev= 3.61% S= 53.04 time= 8.38
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   6.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1029 steps. Energy=    -390.8573318       time=       2.60
 Minus side of path:                    1049 steps. Energy=    -391.9279111       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8573318  1.8244         -389.0329029  2.8950         -391.9279111  36.400  32.093   3.742  38.754
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    17   21 from     0.85220E-02 to     0.86329E-02 ref=     2.0771    
 checkperc> Increasing con cutoff atoms    85   88 from     0.13170E-01 to     0.13980E-01 ref=     1.0501    
 checkperc> Increasing con cutoff atoms    86   87 from     0.27685E-01 to     0.31386E-01 ref=     1.6923    
 checkperc> Increasing con cutoff atoms   121  125 from     0.38929E-02 to     0.39556E-02 ref=     2.2378    
 checkperc> Increasing con cutoff atoms     3    7 from     0.23531E-02 to     0.23837E-02 ref=     2.4660    
 checkperc> Increasing con cutoff atoms    27   30 from     0.25724E-01 to     0.25806E-01 ref=     2.4574    
 checkperc> Increasing con cutoff atoms    85   88 from     0.13980E-01 to     0.14036E-01 ref=     1.0501    
 checkperc> Increasing con cutoff atoms    86   87 from     0.31386E-01 to     0.42422E-01 ref=     1.6923    
 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=     4462.3    
 decide> The unconnected minima in the chain and their distances are:
     2       15.86     3     4        7.73     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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -326.2684986     RMS=23.90902404     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   22.00     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1573 Dev= 4.81% S= 18.94 time= 1.68
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         47
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         78
 DNEB run yielded 2 true transition state(s) time=  12.54

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     932 steps. Energy=    -391.0933216       time=       3.26
 Minus side of path:                     953 steps. Energy=    -391.4223786       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0933216 0.27328E-01     -391.0659938 0.35638         -391.4223786   7.439   6.856   2.332  62.180
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    56   59 from     0.22751E-01 to     0.22972E-01 ref=     2.3817    
 checkperc> Increasing con cutoff atoms    83   86 from     0.38469E-01 to     0.51764E-01 ref=     3.3842    
 checkperc> Increasing con cutoff atoms    84   85 from     0.37228E-02 to     0.40614E-02 ref=     1.4532    
 checkperc> Increasing con cutoff atoms    94   97 from     0.14296E-01 to     0.15392E-01 ref=     3.6298    
 checkperc> Increasing con cutoff atoms    15   17 from     0.41078E-02 to     0.42665E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms   123  128 from     0.14990E-02 to     0.15442E-02 ref=     1.3863    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -390.7971746       time=       2.28
 Minus side of path:                     924 steps. Energy=    -390.8573318       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7971746 0.18429         -390.6128853 0.24445         -390.8573318   7.734   7.134   2.456  59.046
        *NEW* (Placed in 7)                                     Known (#3)
 checkperc> Increasing con cutoff atoms   123  128 from     0.15442E-02 to     0.18508E-02 ref=     1.3863    
 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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -382.4377213     RMS=.2879054741     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   8.346     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2051 Dev= 0.32% S= 7.91 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     922 steps. Energy=    -391.9281723       time=       2.25
 Minus side of path:                     952 steps. Energy=    -386.9950363       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723  6.0192         -385.9089241  1.0861         -386.9950363   6.996   5.596  13.811  10.499
        *NEW* (Placed in 8)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     9   11 from     0.28872E-02 to     0.29261E-02 ref=     1.3335    
 checkperc> Increasing con cutoff atoms   115  118 from     0.10015     to     0.10199     ref=     2.8260    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     579.38    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75     6     5        5.60     7     4        4.55     8 
 

 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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -386.4450851     RMS=.3611792961     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   8.284     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4409 Dev= 2.85% S= 7.54 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     974 steps. Energy=    -388.4090515       time=       2.36
 Minus side of path:                     946 steps. Energy=    -391.4223786       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4090515  1.1535         -387.2555567  4.1668         -391.4223786  14.981  13.803   2.635  55.019
        *NEW* (Placed in 9)                                     Known (#6)
 checkperc> Increasing con cutoff atoms   109  111 from     0.29993E-01 to     0.32201E-01 ref=     2.3941    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U 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=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -379.7665907     RMS=3.740401027     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   13.74     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.1995 Dev= 1.42% S= 6.35 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     966 steps. Energy=    -390.7971746       time=       2.22
 Minus side of path:                     936 steps. Energy=    -391.2704282       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7971746  1.3264         -389.4707942  1.7996         -391.2704282   6.626   5.744   6.302  23.008
        Known (#7)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    14   17 from     0.14843E-01 to     0.15021E-01 ref=     3.6298    
 checkperc> Increasing con cutoff atoms    15   17 from     0.42665E-02 to     0.44595E-02 ref=     2.1268    
 checkperc> Increasing con cutoff atoms    89   90 from     0.55357E-02 to     0.62428E-02 ref=     1.2347    
 checkperc> Increasing con cutoff atoms    90   91 from     0.19442E-01 to     0.23977E-01 ref=     2.2512    
 checkperc> Increasing con cutoff atoms   109  115 from     0.25607E-01 to     0.25940E-01 ref=     2.4095    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_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=    -387.9550119     RMS=.6405206224E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   6.027     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1070 Dev= 0.95% S= 4.58 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.97

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     906 steps. Energy=    -391.9281723       time=       2.88
 Minus side of path:                     869 steps. Energy=    -391.9279111       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723 0.42375E-01     -391.8857972 0.42114E-01     -391.9279111   4.652   4.552  11.857  12.229
        Known (#8)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     740.05    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75     6     5        4.97    10 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -384.9085228     RMS=.9470911189     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   12.63     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 805 RMS= 0.1901 Dev= 5.11% S= 9.05 time= 24.75
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     945 steps. Energy=    -394.0946509       time=       2.21
 Minus side of path:                     934 steps. Energy=    -392.3608681       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0946509  6.9788         -387.1158980  5.2450         -392.3608681   9.928   7.636  24.199   5.992
        Known (#2)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    78   81 from     0.36786E-01 to     0.37533E-01 ref=     2.4531    
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 5_U and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -383.4934447     RMS=3.949458578     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   12.70     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.2263 Dev= 1.09% S= 5.04 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     946 steps. Energy=    -391.2704282       time=       2.22
 Minus side of path:                     948 steps. Energy=    -391.4223786       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2704282 0.50924         -390.7611866 0.66119         -391.4223786   8.199   7.953   2.705  53.609
        Known (#10)                                             Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     671.00    
 decide> The unconnected minima in the chain and their distances are:
    11        8.75     6 
 

 tryconnect> Interpolation for minima 6_S and 11_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -382.7316277     RMS=2.433462428     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   11.82     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.2180 Dev= 0.44% S= 9.06 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.51
 isnewts> transition state is the same as number        5 energy=     -387.2555567401
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     973 steps. Energy=    -388.4090515       time=       2.50
 Minus side of path:                     949 steps. Energy=    -391.4223786       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4090515  1.1535         -387.2555567  4.1668         -391.4223786  14.981  13.803   2.636  55.016
        Known (#9)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1342.0    
 decide> The unconnected minima in the chain and their distances are:
    11        8.75     6 
 

 tryconnect> Interpolation for minima 6_S and 11_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -383.7224791     RMS=.6210509492     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   13.62     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0292 Dev= 5.24% S= 12.39 time= 24.35
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.88
 isnewts> transition state is the same as number        5 energy=     -387.2555567388
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1419.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.23     7 
 

 tryconnect> Interpolation for minima 2_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -385.9863113     RMS=1.132466215     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   12.94     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8643 Dev= 0.98% S= 12.92 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   6.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     928 steps. Energy=    -391.0049945       time=       2.06
 Minus side of path:                     956 steps. Energy=    -394.0946509       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0049945 0.10131         -390.9036795  3.1910         -394.0946509   8.893   7.948   5.710  25.393
        *NEW* (Placed in 12)                                    Known (#2)
 checkperc> Increasing con cutoff atoms    94   97 from     0.15392E-01 to     0.15860E-01 ref=     3.6298    
 checkperc> Increasing con cutoff atoms    94  105 from     0.63044E-01 to     0.63756E-01 ref=     2.5319    
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     347.80    
 decide> The unconnected minima in the chain and their distances are:
    12        7.03     6 
 

 tryconnect> Interpolation for minima 6_S and 12_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=   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=    -379.5553130     RMS=4.884036777     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      6    12 dist=   15.01     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2985 Dev= 1.09% S= 7.89 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     942 steps. Energy=    -394.0946509       time=       2.12
 Minus side of path:                     916 steps. Energy=    -387.8591367       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0946509  8.6373         -385.4573911  2.4017         -387.8591367   5.894   4.550  11.842  12.244
        Known (#2)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    76   80 from     0.23228E-01 to     0.24856E-01 ref=     2.4369    
 checkperc> Increasing con cutoff atoms    78   81 from     0.37533E-01 to     0.48969E-01 ref=     2.4531    
 checkperc> Increasing con cutoff atoms   109  111 from     0.32201E-01 to     0.38851E-01 ref=     2.3941    
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     695.59    
 decide> The unconnected minima in the chain and their distances are:
    12        7.03     6 
 

 tryconnect> Interpolation for minima 6_S and 12_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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -385.6330742     RMS=1.016438157     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      6    12 dist=   13.28     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.0619 Dev= 4.94% S= 10.66 time= 24.27
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.25
 isnewts> transition state is the same as number       12 energy=     -385.4573911429
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     932 steps. Energy=    -394.0946509       time=       2.09
 Minus side of path:                     946 steps. Energy=    -387.8591367       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0946509  8.6373         -385.4573911  2.4017         -387.8591367   5.896   4.552  11.853  12.233
        Known (#2)                                              Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     772.79    
 decide> The unconnected minima in the chain and their distances are:
    12        9.17     7 
 

 tryconnect> Interpolation for minima 7_S and 12_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=   123
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -369.4612686     RMS=9.800489379     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   16.59     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.7148 Dev= 0.39% S= 10.08 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.02
 isnewts> transition state is the same as number        5 energy=     -387.2555567401
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     803.92    
 decide> The unconnected minima in the chain and their distances are:
    13        9.29     6 
 

 tryconnect> Interpolation for minima 6_S and 13_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=   130
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -375.9232855     RMS=1.086447565     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      6    13 dist=   11.33     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.2031 Dev= 1.10% S= 9.71 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     953 steps. Energy=    -391.4223786       time=       2.17
 Minus side of path:                     941 steps. Energy=    -386.3706530       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4223786  5.8687         -385.5536875 0.81697         -386.3706530  15.168  10.615   5.667  25.585
        Known (#6)                                              *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms   109  111 from     0.38851E-01 to     0.39601E-01 ref=     2.3941    
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     38.440    
 decide> The unconnected minima in the chain and their distances are:
    13        3.37    14 
 

 tryconnect> Interpolation for minima 13_F and 14_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=   144
 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=    -379.2746775     RMS=9.920244410     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   11.47     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.9483 Dev= 5.78% S= 3.58 time= 0.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     932 steps. Energy=    -386.3706530       time=       2.09
 Minus side of path:                     933 steps. Energy=    -387.8591367       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3706530 0.81327         -385.5573843  2.3018         -387.8591367   3.646   3.372  34.507   4.202
        Known (#14)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -386.9950363  1.0861        -385.9089241  6.0192        -391.9281723   6.996   5.596  13.811  10.499
   7     -391.9281723 0.42375E-01    -391.8857972 0.42114E-01    -391.9279111   4.652   4.552  11.857  12.229
   1     -391.9279111  2.8950        -389.0329029  1.8244        -390.8573318  36.400  32.093   3.742  38.754
   3     -390.8573318 0.24445        -390.6128853 0.18429        -390.7971746   7.734   7.134   2.456  59.046
   6     -390.7971746  1.3264        -389.4707942  1.7996        -391.2704282   6.626   5.744   6.302  23.008
   9     -391.2704282 0.50924        -390.7611866 0.66119        -391.4223786   8.199   7.953   2.705  53.609
  14     -391.4223786  5.8687        -385.5536875 0.81697        -386.3706530  15.168  10.615   5.667  25.585
  15     -386.3706530 0.81327        -385.5573843  2.3018        -387.8591367   3.646   3.372  34.507   4.202
  12     -387.8591367  2.4017        -385.4573911  8.6373        -394.0946509   5.894   4.550  11.842  12.244

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                               240.02
 OPTIM> # of energy calls=                         32 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            113599 time=         146.16 %= 60.9
 OPTIM> # of energy+gradient+Hessian calls=       693 time=           2.84 %=  1.2
