
 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)@comp34.ch.
                 Created on  5/28/12 at 10:30:34 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -389.3326626     RMS force=    0.8956759935E-06
 OPTIM> Final energy  =    -385.1991666     RMS force=    0.9350944742E-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      12.01885762    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1740.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.02     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=   112
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -382.3099157     RMS=1.507785851     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3206 Dev= 1.56% S= 13.08 time= 0.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     927 steps. Energy=    -385.1991666       time=       2.30
 Minus side of path:                     945 steps. Energy=    -387.6020671       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1991666 0.32054         -384.8786286  2.7234         -387.6020671  12.134  11.736   4.306  33.673
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    38   50 from     0.57010E-02 to     0.57193E-02 ref=     1.5259    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18532E-01 to     0.18801E-01 ref=     2.3847    
 checkperc> Increasing con cutoff atoms    57   58 from     0.50096E-02 to     0.53343E-02 ref=     1.2323    
 checkperc> Increasing con cutoff atoms    85   88 from     0.13170E-01 to     0.13768E-01 ref=     1.0501    
 checkperc> Increasing con cutoff atoms   111  113 from     0.30096E-01 to     0.40167E-01 ref=     2.4168    
 checkperc> Increasing con cutoff atoms   115  117 from     0.19452E-01 to     0.19877E-01 ref=     3.1072    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     28.024    
 decide> The unconnected minima in the chain and their distances are:
     3        3.03     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -384.3024376     RMS=.6592433095     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   5.171     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4043 Dev= 2.92% S= 4.51 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     931 steps. Energy=    -387.6020671       time=       2.33
 Minus side of path:                    1325 steps. Energy=    -391.7125252       time=       4.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6020671  5.8897         -381.7123655  10.000         -391.7125252  19.155  17.152   2.384  60.812
        Known (#3)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    29   30 from     0.73609E-02 to     0.90884E-02 ref=     1.5469    
 checkperc> Increasing con cutoff atoms    29   33 from     0.25888E-01 to     0.29736E-01 ref=     2.5618    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     56.048    
 decide> The unconnected minima in the chain and their distances are:
     3        3.03     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -385.1061931     RMS=1.189135038     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   5.340     Attempts, images and iterations=     1    12   420
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 420 RMS= 0.1633 Dev= 4.22% S= 5.62 time= 6.97
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.37
 isnewts> transition state is the same as number        2 energy=     -381.7123654740
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     947 steps. Energy=    -387.6020671       time=       2.44
 Minus side of path:                    1287 steps. Energy=    -391.7771658       time=       4.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6020671  5.8897         -381.7123655  10.065         -391.7771658  18.878  16.881   2.230  65.032
        Known (#3)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    29   30 from     0.90884E-02 to     0.91813E-02 ref=     1.5469    
 checkperc> Increasing con cutoff atoms    29   33 from     0.29736E-01 to     0.29833E-01 ref=     2.5618    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3481.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.02     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   112
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -382.1104060     RMS=.8096626667     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   14.24     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.1642 Dev= 5.02% S= 15.40 time= 25.57
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     945 steps. Energy=    -386.7834266       time=       2.66
 Minus side of path:                     929 steps. Energy=    -386.7026612       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266 0.20349         -386.5799380 0.12272         -386.7026612   6.930   5.822  10.426  13.907
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    83   87 from     0.13107     to     0.13306     ref=     2.7524    
 checkperc> Increasing con cutoff atoms    92   93 from     0.24403E-01 to     0.24690E-01 ref=     2.1093    
 checkperc> Increasing con cutoff atoms   110  111 from     0.48484E-02 to     0.55832E-02 ref=     1.4267    
 checkperc> Increasing con cutoff atoms   111  113 from     0.40167E-01 to     0.43656E-01 ref=     2.4168    
 checkperc> Increasing con cutoff atoms    85   88 from     0.13768E-01 to     0.13998E-01 ref=     1.0501    
 checkperc> Increasing con cutoff atoms   109  116 from     0.48667E-01 to     0.49126E-01 ref=     2.4446    
 checkperc> Increasing con cutoff atoms   110  113 from     0.43765E-02 to     0.44460E-02 ref=     1.5244    
 checkperc> Increasing con cutoff atoms   115  117 from     0.19877E-01 to     0.20476E-01 ref=     3.1072    
 checkperc> Increasing con cutoff atoms   130  132 from     0.57313E-02 to     0.70508E-02 ref=     1.3346    
 checkperc> Increasing con cutoff atoms   136  137 from     0.84415E-02 to     0.92313E-02 ref=     1.5255    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1092.0    
 decide> The unconnected minima in the chain and their distances are:
     2        4.64     7     6        9.96     1 
 

 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=   141
 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=    -379.9755004     RMS=.4623928094     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   12.42     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.1032 Dev= 0.52% S= 4.67 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     947 steps. Energy=    -386.7834266       time=       2.70
 Minus side of path:                     943 steps. Energy=    -385.1991666       time=       3.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266  1.7861         -384.9972880 0.20188         -385.1991666   6.077   5.986   5.591  25.934
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=   119
 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=    -362.7279238     RMS=6.166222457     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   16.75     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.1910 Dev= 1.06% S= 11.17 time= 1.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.14
 isnewts> transition state is the same as number        2 energy=     -381.7123654741
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1743.8    
 decide> The unconnected minima in the chain and their distances are:
     7       12.02     1 
 

 tryconnect> Interpolation for minima 1_S and 7_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=     778.6358933     RMS=1156.835389     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   19.67     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.3363 Dev= 0.57% S= 13.06 time= 1.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     917 steps. Energy=    -386.7834266       time=       2.67
 Minus side of path:                     965 steps. Energy=    -385.5640870       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266  5.3531         -381.4303015  4.1338         -385.5640870  11.333   9.491   3.402  42.616
        Known (#6)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    92   93 from     0.24690E-01 to     0.25855E-01 ref=     2.1093    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1983.7    
 decide> The unconnected minima in the chain and their distances are:
     6        9.96     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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=   119
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -348.5213315     RMS=11.05738395     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   19.42     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.0739 Dev= 5.12% S= 12.93 time= 25.41
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     952 steps. Energy=    -383.5724637       time=       2.76
 Minus side of path:                     915 steps. Energy=    -385.1991666       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5724637  2.1214         -381.4511043  3.7481         -385.1991666  11.979   9.342  23.706   6.117
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3286.3    
 decide> The unconnected minima in the chain and their distances are:
     8       14.85     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=   105
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -381.6019801     RMS=.5854067874     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   16.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3688 Dev= 0.66% S= 15.88 time= 0.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.31

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1113 steps. Energy=    -391.7771658       time=       4.42
 Minus side of path:                     932 steps. Energy=    -385.5640870       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7771658  6.7257         -385.0514501 0.51264         -385.5640870  21.957  16.580   7.088  20.457
        Known (#5)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3487.7    
 decide> The unconnected minima in the chain and their distances are:
     7       12.02     1 
 

 tryconnect> Interpolation for minima 1_S and 7_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -369.0430436     RMS=13.35702496     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   21.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.2088 Dev= 5.14% S= 15.92 time= 25.33
 Following    2 images are candidates for TS:   11   20  
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  12.71

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     949 steps. Energy=    -389.0913996       time=       2.93
 Minus side of path:                     920 steps. Energy=    -388.7341758       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0913996 0.36429         -388.7271083 0.70675E-02     -388.7341758   6.202   5.338  10.507  13.801
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    31   33 from     0.11649E-01 to     0.11669E-01 ref=     2.4373    
 checkperc> Increasing con cutoff atoms   110  113 from     0.44460E-02 to     0.50474E-02 ref=     1.5244    
 checkperc> Increasing con cutoff atoms   109  116 from     0.49126E-01 to     0.50908E-01 ref=     2.4446    
 checkperc> Increasing con cutoff atoms   115  117 from     0.20476E-01 to     0.22515E-01 ref=     3.1072    
 checkperc> Increasing con cutoff atoms   136  137 from     0.92313E-02 to     0.93916E-02 ref=     1.5255    
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     977 steps. Energy=    -386.7026612       time=       2.36
 Minus side of path:                     979 steps. Energy=    -385.3533439       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7026612  5.6969         -381.0057393  4.3476         -385.3533439  11.423  10.193   3.053  47.501
        Known (#7)                                              *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    85   87 from     0.11260E-01 to     0.11268E-01 ref=     1.0484    
 checkperc> Increasing con cutoff atoms   109  116 from     0.50908E-01 to     0.55881E-01 ref=     2.4446    
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1195.6    
 decide> The unconnected minima in the chain and their distances are:
     6        3.96    10    10       10.42     1 
 

 tryconnect> Interpolation for minima 6_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   142
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -377.6352398     RMS=4.162712367     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   13.10     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.7558 Dev= 2.07% S= 5.18 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.72
 isnewts> transition state is the same as number        6 energy=     -381.4303015211
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     923 steps. Energy=    -386.7834266       time=       3.09
 Minus side of path:                     951 steps. Energy=    -385.5640870       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266  5.3531         -381.4303015  4.1338         -385.5640870  11.334   9.492   3.398  42.675
        Known (#6)                                              Known (#8)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   120
 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=    -383.1233556     RMS=1.315826787     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   16.99     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.0358 Dev= 0.46% S= 10.44 time= 1.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     947 steps. Energy=    -389.3326626       time=       3.53
 Minus side of path:                     896 steps. Energy=    -389.0913996       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3326626 0.55007         -388.7825955 0.30880         -389.0913996  10.526  10.415   4.579  31.667
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     92.187    
 decide> The unconnected minima in the chain and their distances are:
     6        4.51    11 
 

 tryconnect> Interpolation for minima 6_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -346.3220295     RMS=18.42810069     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   13.34     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.2945 Dev= 0.24% S= 5.87 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.16
 isnewts> transition state is the same as number        6 energy=     -381.4303015212
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     95.567    
 decide> The unconnected minima in the chain and their distances are:
     7        4.57    11 
 

 tryconnect> Interpolation for minima 7_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -379.0576226     RMS=.5479871760     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   6.095     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3846 Dev= 2.94% S= 5.82 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.04
 isnewts> transition state is the same as number        5 energy=     -384.9972879735
 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:                     944 steps. Energy=    -386.7834266       time=       3.14
 Minus side of path:                     942 steps. Energy=    -385.1991666       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266  1.7861         -384.9972880 0.20188         -385.1991666   6.077   5.986   5.587  25.953
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     124.84    
 decide> The unconnected minima in the chain and their distances are:
     6        3.96    10 
 

 tryconnect> Interpolation for minima 6_F and 10_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=   142
 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=    -382.3096389     RMS=.7708496307     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   6.431     Attempts, images and iterations=     1    14   490
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 490 RMS= 0.1386 Dev= 4.22% S= 6.25 time= 9.24
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.43
 isnewts> transition state is the same as number        6 energy=     -381.4303015210
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     184.37    
 decide> The unconnected minima in the chain and their distances are:
     6        4.51    11 
 

 tryconnect> Interpolation for minima 6_F and 11_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -376.0688354     RMS=7.017185954     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   14.60     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 2.9061 Dev= 7.03% S= 9.38 time= 24.78
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     932 steps. Energy=    -385.5640870       time=       2.77
 Minus side of path:                     949 steps. Energy=    -386.7834266       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5640870  3.5425         -382.0216156  4.7618         -386.7834266  11.151   9.816   5.254  27.599
        Known (#8)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     191.13    
 decide> The unconnected minima in the chain and their distances are:
     7        4.57    11 
 

 tryconnect> Interpolation for minima 7_F and 11_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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -363.9461114     RMS=5.745333451     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   15.04     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.1487 Dev= 2.65% S= 13.09 time= 25.26
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   8.66
 isnewts> transition state is the same as number       10 energy=     -381.0057393258
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     992 steps. Energy=    -385.3533439       time=       2.70
 Minus side of path:                     959 steps. Energy=    -386.7026612       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3533439  4.3476         -381.0057393  5.6969         -386.7026612  11.423  10.192   3.053  47.498
        Known (#12)                                             Known (#7)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     958 steps. Energy=    -386.7026612       time=       2.59
 Minus side of path:                     960 steps. Energy=    -385.3533439       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7026612  5.1602         -381.5424506  3.8109         -385.3533439  12.148  10.489   4.429  32.737
        Known (#7)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 12 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     299.02    
 decide> The unconnected minima in the chain and their distances are:
     2        6.68    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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -378.3779649     RMS=.7247666347     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   7.271     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.2691 Dev= 0.81% S= 7.34 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.82
 isnewts> transition state is the same as number        5 energy=     -384.9972879732
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 12 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     463.53    
 decide> The unconnected minima in the chain and their distances are:
     8        7.73    10 
 

 tryconnect> Interpolation for minima 8_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -379.1826291     RMS=2.311490232     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   9.425     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5166 Dev= 0.72% S= 8.05 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.48
 isnewts> transition state is the same as number       14 energy=     -382.0216156022
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     935 steps. Energy=    -386.7834266       time=       2.19
 Minus side of path:                     951 steps. Energy=    -385.5640870       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7834266  4.7618         -382.0216156  3.5425         -385.5640870  11.154   9.819   5.246  27.640
        Known (#6)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 12 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     533.99    
 decide> The unconnected minima in the chain and their distances are:
    12        8.10    10 
 

 tryconnect> Interpolation for minima 10_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=   136
 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=    -381.5821003     RMS=.3719878569     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   9.957     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3353 Dev= 0.93% S= 8.46 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     935 steps. Energy=    -385.5640870       time=       3.45
 Minus side of path:                     954 steps. Energy=    -385.3533439       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5640870 0.40200         -385.1620896 0.19125         -385.3533439   6.337   5.138  14.174  10.230
        Known (#8)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 12 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     587.56    
 decide> The unconnected minima in the chain and their distances are:
    12        8.37    11 
 

 tryconnect> Interpolation for minima 11_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     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -381.7624794     RMS=.3703273790     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     11    12 dist=   10.37     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.3871 Dev= 0.59% S= 8.84 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.63
 isnewts> transition state is the same as number       16 energy=     -381.5424505695
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     945 steps. Energy=    -386.7026612       time=       2.60
 Minus side of path:                     944 steps. Energy=    -385.3533439       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7026612  5.1602         -381.5424506  3.8109         -385.3533439  12.148  10.489   4.428  32.744
        Known (#7)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 12 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     598.05    
 decide> The unconnected minima in the chain and their distances are:
     2        6.68    11 
 

 tryconnect> Interpolation for minima 2_F and 11_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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -380.0125715     RMS=.4778375604     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   8.666     Attempts, images and iterations=     1    19   665
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 665 RMS= 0.1444 Dev= 4.08% S= 8.12 time= 17.17
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.58
 isnewts> transition state is the same as number       10 energy=     -381.0057393259
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 12 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     655.70    
 decide> The unconnected minima in the chain and their distances are:
     7        8.68    10 
 

 tryconnect> Interpolation for minima 7_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=   130
 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=    -364.6823175     RMS=9.889942722     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   16.74     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.2529 Dev= 1.48% S= 9.89 time= 1.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.49
 isnewts> transition state is the same as number        6 energy=     -381.4303015211
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 12 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     713.62    
 decide> The unconnected minima in the chain and their distances are:
     2        8.93    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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -380.0686336     RMS=1.022653608     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   9.824     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.2257 Dev= 2.19% S= 9.25 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.45
 isnewts> transition state is the same as number        5 energy=     -384.9972879737
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 12 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     927.06    
 decide> The unconnected minima in the chain and their distances are:
     8        7.73    10 
 

 tryconnect> Interpolation for minima 8_F and 10_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -374.4557513     RMS=4.094261164     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   18.26     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.1150 Dev= 6.50% S= 10.68 time= 24.69
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.42
 isnewts> transition state is the same as number       14 energy=     -382.0216156023
 tryconnect> Will not repeat search for TS      1 same as TS     14

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     915 steps. Energy=    -389.0913996       time=       2.31
 Minus side of path:                     930 steps. Energy=    -386.7834266       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0913996  6.4701         -382.6212767  4.1621         -386.7834266   5.053   3.963   2.480  58.479
        Known (#10)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -389.3326626 0.55007        -388.7825955 0.30880        -389.0913996  10.526  10.415   4.579  31.667
  20     -389.0913996  6.4701        -382.6212767  4.1621        -386.7834266   5.053   3.963   2.480  58.479
   6     -386.7834266  5.3531        -381.4303015  4.1338        -385.5640870  11.333   9.491   3.402  42.616
   8     -385.5640870 0.51264        -385.0514501  6.7257        -391.7771658  21.957  16.580   7.088  20.457
   3     -391.7771658  10.065        -381.7123655  5.8897        -387.6020671  18.878  16.881   2.230  65.032
   1     -387.6020671  2.7234        -384.8786286 0.32054        -385.1991666  12.134  11.736   4.306  33.673

 Number of TS in the path       =      6
 Number of cycles               =     23

 Elapsed time=                               451.83
 OPTIM> # of energy calls=                         50 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=            213135 time=         277.82 %= 61.5
 OPTIM> # of energy+gradient+Hessian calls=      1033 time=           4.87 %=  1.1
