
 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)@comp27.ch.
                 Created on  5/28/12 at 10:34:47 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=    -391.9985087     RMS force=    0.8655321713E-06
 OPTIM> Final energy  =    -393.3313857     RMS force=    0.9065394801E-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      16.08160480    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4171.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.08     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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -345.8044123     RMS=24.19193172     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.49     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.0620 Dev= 0.78% S= 16.27 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     889 steps. Energy=    -391.7178528       time=       2.00
 Minus side of path:                     903 steps. Energy=    -391.8646527       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.72240E-01     -391.6456124 0.21904         -391.8646527   7.089   6.980   2.053  70.627
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   136  137 from     0.10026E-01 to     0.10297E-01 ref=     1.5264    
 checkperc> Increasing con cutoff atoms   136  138 from     0.94120E-01 to     0.94271E-01 ref=     2.5225    
 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=     3213.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.61     3     4        4.42     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=    77
 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=    -383.1127881     RMS=2.431023027     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   16.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.1199 Dev= 0.23% S= 14.82 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   6.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     895 steps. Energy=    -391.8479759       time=       2.00
 Minus side of path:                     909 steps. Energy=    -391.8995408       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.60367E-01     -391.7876087 0.11193         -391.8995408   8.193   7.969   2.653  54.653
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    95   99 from     0.44465E-02 to     0.47017E-02 ref=     1.3804    
 checkperc> Increasing con cutoff atoms   118  132 from     0.52034E-01 to     0.54653E-01 ref=     2.4279    
 checkperc> Increasing con cutoff atoms   131  132 from     0.14117E-01 to     0.15198E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   136  137 from     0.10297E-01 to     0.10548E-01 ref=     1.5264    
 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=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -387.9219524     RMS=.1471878215     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   5.213     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1836 Dev= 1.92% S= 4.52 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     905 steps. Energy=    -391.9985087       time=       2.07
 Minus side of path:                     843 steps. Energy=    -391.8646527       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985087 0.15494         -391.8435646 0.21088E-01     -391.8646527   4.542   4.415  32.976   4.397
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3185.1    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     6     6        1.97     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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -347.1461025     RMS=16.95738499     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   20.62     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.1242 Dev= 1.38% S= 14.96 time= 1.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.07

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     880 steps. Energy=    -391.8995408       time=       1.96
 Minus side of path:                     815 steps. Energy=    -391.7946293       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.10697         -391.7925722 0.20571E-02     -391.7946293   0.818   0.814   9.302  15.588
        Known (#6)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   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=    -387.3707276     RMS=2.046599808     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   10.85     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.7988 Dev= 67.36% S= 2.02 time= 0.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     812 steps. Energy=    -391.7178528       time=       1.74
 Minus side of path:                     918 steps. Energy=    -391.8189557       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.21239E-02     -391.7157289 0.10323         -391.8189557   0.884   0.881   6.039  24.010
        Known (#3)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3126.5    
 decide> The unconnected minima in the chain and their distances are:
     2       14.60     7     6        1.71     8 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    100 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    125 steps, energy/image=    -184.6757477     RMS=114.4475483     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   21.15     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.0830 Dev= 0.47% S= 14.90 time= 1.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.62

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     888 steps. Energy=    -391.8479759       time=       1.99
 Minus side of path:                    1035 steps. Energy=    -396.1587628       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.12838E-01     -391.8351378  4.3236         -396.1587628  16.053  15.417   3.112  46.588
        Known (#5)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   135  136 from     0.10396E-01 to     0.10581E-01 ref=     1.5281    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_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=   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=    -387.8857020     RMS=.1008147540     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   8.079     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.6695 Dev= 25.41% S= 4.12 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.35
 isnewts> transition state is the same as number        2 energy=     -391.7876087020
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     880 steps. Energy=    -391.8479759       time=       2.08
 Minus side of path:                     907 steps. Energy=    -391.8995408       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.60367E-01     -391.7876087 0.11193         -391.8995408   8.193   7.969   2.653  54.648
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3138.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.63     8 
 

 tryconnect> Interpolation for minima 2_F 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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -335.9323120     RMS=23.39805317     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   20.65     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.1082 Dev= 0.77% S= 14.94 time= 1.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.23
 isnewts> transition state is the same as number        4 energy=     -391.7925721600
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     881 steps. Energy=    -391.8995408       time=       2.21
 Minus side of path:                     813 steps. Energy=    -391.7946293       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.10697         -391.7925722 0.20571E-02     -391.7946293   0.818   0.814   9.302  15.588
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4363.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.33     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -323.9778526     RMS=24.97582741     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   22.59     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.1366 Dev= 0.48% S= 16.51 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     832 steps. Energy=    -391.7946293       time=       1.81
 Minus side of path:                     894 steps. Energy=    -391.7178528       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7946293 0.99424E-01     -391.6952057 0.22647E-01     -391.7178528   1.748   1.736   2.392  60.611
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5624.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.77     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     92 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    117 steps, energy/image=    -105.6932746     RMS=175.7669284     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   23.96     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0715 Dev= 1.73% S= 18.71 time= 2.39
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.29
 isnewts> transition state is the same as number        6 energy=     -391.8351377643
 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:                     885 steps. Energy=    -391.8479759       time=       1.96
 Minus side of path:                     952 steps. Energy=    -394.5899930       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.12838E-01     -391.8351378  2.7549         -394.5899930  11.807  11.358   2.569  56.452
        Known (#5)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    15   18 from     0.13613E-01 to     0.15859E-01 ref=     2.5228    
 checkperc> Increasing con cutoff atoms    15   23 from     0.17820E-01 to     0.20951E-01 ref=     3.6665    
 checkperc> Increasing con cutoff atoms    15   24 from     0.16308E-01 to     0.17331E-01 ref=     4.0177    
 checkperc> Increasing con cutoff atoms    16   17 from     0.35686E-02 to     0.37406E-02 ref=     1.3585    
 checkperc> Increasing con cutoff atoms    18   23 from     0.95630E-03 to     0.11577E-02 ref=     1.3866    
 checkperc> Increasing con cutoff atoms    20   23 from     0.15842E-01 to     0.16766E-01 ref=     4.0116    
 checkperc> Increasing con cutoff atoms    20   24 from     0.15256E-01 to     0.15995E-01 ref=     3.5774    
 checkperc> Increasing con cutoff atoms    94  100 from     0.23391E-01 to     0.23419E-01 ref=     3.6212    
 checkperc> Increasing con cutoff atoms    95   99 from     0.47017E-02 to     0.55087E-02 ref=     1.3804    
 checkperc> Increasing con cutoff atoms    95  100 from     0.94515E-02 to     0.10216E-01 ref=     2.1589    
 checkperc> Increasing con cutoff atoms    97  101 from     0.16133E-01 to     0.20725E-01 ref=     2.0831    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4030.1    
 decide> The unconnected minima in the chain and their distances are:
     2       15.90    10 
 

 tryconnect> Interpolation for minima 2_F 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -318.9236420     RMS=28.09802372     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   23.59     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.2409 Dev= 0.83% S= 16.65 time= 2.38
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     950 steps. Energy=    -394.5899930       time=       2.20
 Minus side of path:                     940 steps. Energy=    -393.6809152       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5899930  1.2197         -393.3702927 0.31062         -393.6809152  16.538  14.920   3.624  40.008
        Known (#10)                                             *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms   118  119 from     0.14711E-01 to     0.15199E-01 ref=     1.5399    
 checkperc> Increasing con cutoff atoms   119  120 from     0.63903E-02 to     0.65147E-02 ref=     1.5275    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     291.93    
 decide> The unconnected minima in the chain and their distances are:
     2        6.63    11 
 

 tryconnect> Interpolation for minima 2_F and 11_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     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -388.8314249     RMS=.7024178170     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   8.540     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3506 Dev= 0.73% S= 6.77 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     944 steps. Energy=    -393.6809152       time=       2.19
 Minus side of path:                     886 steps. Energy=    -393.3313857       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.47213         -393.2087805 0.12261         -393.3313857   7.218   6.627  12.211  11.874
        Known (#11)                                             Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -391.9985087 0.15494        -391.8435646 0.21088E-01    -391.8646527   4.542   4.415  32.976   4.397
   1     -391.8646527 0.21904        -391.6456124 0.72240E-01    -391.7178528   7.089   6.980   2.053  70.627
   9     -391.7178528 0.22647E-01    -391.6952057 0.99424E-01    -391.7946293   1.748   1.736   2.392  60.611
   4     -391.7946293 0.20571E-02    -391.7925722 0.10697        -391.8995408   0.818   0.814   9.302  15.588
   2     -391.8995408 0.11193        -391.7876087 0.60367E-01    -391.8479759   8.193   7.969   2.653  54.653
  10     -391.8479759 0.12838E-01    -391.8351378  2.7549        -394.5899930  11.807  11.358   2.569  56.452
  11     -394.5899930  1.2197        -393.3702927 0.31062        -393.6809152  16.538  14.920   3.624  40.008
  12     -393.6809152 0.47213        -393.2087805 0.12261        -393.3313857   7.218   6.627  12.211  11.874

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                               127.61
 OPTIM> # of energy calls=                         24 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             45315 time=          60.97 %= 47.8
 OPTIM> # of energy+gradient+Hessian calls=       634 time=           2.53 %=  2.0
