
 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)@comp30.ch.
                 Created on  5/28/12 at 10:33:51 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=    -394.7678708     RMS force=    0.9471894182E-06
 OPTIM> Final energy  =    -383.8645237     RMS force=    0.8773833883E-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      168.3320249    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.61328E+06
 decide> The unconnected minima in the chain and their distances are:
     2       84.79     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1131 fraction=    0.990000 images=     8 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1156 steps, energy/image=     1524.696759     RMS=16.45935190     images=   9
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   87.95     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.1060 Dev= 4.73% S= 101.51 time= 23.47
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):        151
 Converged to TS (number of iterations):         92
 DNEB run yielded 2 true transition state(s) time=  20.28

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     904 steps. Energy=    -394.8661129       time=       2.84
 Minus side of path:                     898 steps. Energy=    -397.7539934       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8661129 0.95688         -393.9092284  3.8448         -397.7539934  21.469  19.137   2.647  54.774
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    15   20 from     0.67267E-02 to     0.74416E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    16   19 from     0.40045E-02 to     0.49344E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    18   23 from     0.15056E-02 to     0.15286E-02 ref=     1.3860    
 checkperc> Increasing con cutoff atoms    38   39 from     0.39406E-02 to     0.47106E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    38   40 from     0.20123E-01 to     0.29133E-01 ref=     2.5675    
 checkperc> Increasing con cutoff atoms    38   54 from     0.32606E-01 to     0.36168E-01 ref=     3.8039    
 checkperc> Increasing con cutoff atoms    39   42 from     0.76667E-02 to     0.88887E-02 ref=     3.6267    
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.21645E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    51   52 from     0.13589E-01 to     0.15541E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms   120  121 from     0.60051E-02 to     0.61919E-02 ref=     1.3731    
 checkperc> Increasing con cutoff atoms    13   14 from     0.60814E-02 to     0.65082E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    14   25 from     0.50823E-01 to     0.51506E-01 ref=     2.5075    
 checkperc> Increasing con cutoff atoms    27   28 from     0.33137E-02 to     0.33303E-02 ref=    0.98225    
 checkperc> Increasing con cutoff atoms    29   30 from     0.72295E-02 to     0.79079E-02 ref=     1.5467    
 checkperc> Increasing con cutoff atoms    30   34 from     0.27459E-01 to     0.29108E-01 ref=     2.5472    
 checkperc> Increasing con cutoff atoms    34   38 from     0.11063E-01 to     0.14513E-01 ref=     2.4487    
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.35106E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    39   45 from     0.55021E-02 to     0.70475E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    40   44 from     0.74166E-03 to     0.75165E-03 ref=     1.3809    
 checkperc> Increasing con cutoff atoms    40   45 from     0.21645E-02 to     0.50612E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    40   47 from     0.58663E-02 to     0.90031E-02 ref=     3.4444    
 checkperc> Increasing con cutoff atoms    40   48 from     0.90324E-02 to     0.90355E-02 ref=     3.6642    
 checkperc> Increasing con cutoff atoms    40   49 from     0.81810E-02 to     0.85753E-02 ref=     4.0174    
 checkperc> Increasing con cutoff atoms    41   42 from     0.14773E-02 to     0.19130E-02 ref=     1.3588    
 checkperc> Increasing con cutoff atoms    41   43 from     0.86943E-03 to     0.97042E-03 ref=     1.3744    
 checkperc> Increasing con cutoff atoms    41   44 from     0.18040E-02 to     0.52377E-02 ref=     2.2652    
 checkperc> Increasing con cutoff atoms    41   47 from     0.21537E-02 to     0.24925E-02 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    41   48 from     0.37517E-02 to     0.60502E-02 ref=     2.3396    
 checkperc> Increasing con cutoff atoms    41   49 from     0.48147E-02 to     0.77799E-02 ref=     2.7188    
 checkperc> Increasing con cutoff atoms    42   43 from     0.28092E-02 to     0.42063E-02 ref=     2.3908    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18408E-02 to     0.53606E-02 ref=     2.1533    
 checkperc> Increasing con cutoff atoms    42   46 from     0.54764E-02 to     0.56309E-02 ref=     2.0746    
 checkperc> Increasing con cutoff atoms    42   47 from     0.72034E-03 to     0.10562E-02 ref=     1.3723    
 checkperc> Increasing con cutoff atoms    42   49 from     0.30614E-02 to     0.45455E-02 ref=     2.3324    
 checkperc> Increasing con cutoff atoms    43   45 from     0.69970E-02 to     0.11188E-01 ref=     3.5232    
 checkperc> Increasing con cutoff atoms    43   46 from     0.21020E-01 to     0.25891E-01 ref=     4.3946    
 checkperc> Increasing con cutoff atoms    43   47 from     0.45893E-02 to     0.81855E-02 ref=     2.8454    
 checkperc> Increasing con cutoff atoms    43   48 from     0.60144E-03 to     0.83290E-03 ref=     1.3869    
 checkperc> Increasing con cutoff atoms    43   49 from     0.21463E-02 to     0.33129E-02 ref=     2.4274    
 checkperc> Increasing con cutoff atoms    44   47 from     0.62225E-02 to     0.78011E-02 ref=     3.4540    
 checkperc> Increasing con cutoff atoms    44   48 from     0.10893E-01 to     0.12492E-01 ref=     4.4865    
 checkperc> Increasing con cutoff atoms    44   49 from     0.99759E-02 to     0.11821E-01 ref=     4.4288    
 checkperc> Increasing con cutoff atoms    45   47 from     0.57186E-02 to     0.91684E-02 ref=     2.3784    
 checkperc> Increasing con cutoff atoms    45   48 from     0.82987E-02 to     0.12773E-01 ref=     4.0115    
 checkperc> Increasing con cutoff atoms    45   49 from     0.80318E-02 to     0.12027E-01 ref=     3.5769    
 checkperc> Increasing con cutoff atoms    46   47 from     0.22690E-01 to     0.26905E-01 ref=     2.6823    
 checkperc> Increasing con cutoff atoms    46   48 from     0.29819E-01 to     0.33937E-01 ref=     4.6991    
 checkperc> Increasing con cutoff atoms    46   49 from     0.31362E-01 to     0.35246E-01 ref=     4.0198    
 checkperc> Increasing con cutoff atoms    47   48 from     0.26173E-02 to     0.47029E-02 ref=     2.4246    
 checkperc> Increasing con cutoff atoms    47   49 from     0.59375E-03 to     0.10545E-02 ref=     1.3864    
 checkperc> Increasing con cutoff atoms    48   49 from     0.10204E-02 to     0.16783E-02 ref=     1.3929    
 checkperc> Increasing con cutoff atoms   119  121 from     0.37845E-01 to     0.38666E-01 ref=     2.6133    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1197 steps. Energy=    -389.4906948       time=       4.93
 Minus side of path:                    1667 steps. Energy=    -386.9871926       time=       7.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4906948  6.2271         -383.2635758  3.7236         -386.9871926  60.033  42.966   1.737  83.471
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    15   19 from     0.44352E-02 to     0.47293E-02 ref=     1.3793    
 checkperc> Increasing con cutoff atoms    15   20 from     0.74416E-02 to     0.75768E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    16   21 from     0.13111E-01 to     0.13688E-01 ref=     3.1846    
 checkperc> Increasing con cutoff atoms   121  127 from     0.62028E-02 to     0.62957E-02 ref=     2.4054    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.11367E+06
 decide> The unconnected minima in the chain and their distances are:
     2       27.61     6     5       43.93     3     4       19.56     1 
 

 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=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -377.6511928     RMS=1.382363875     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   28.59     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1277 Dev= 1.77% S= 28.71 time= 2.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1146 steps. Energy=    -386.9871926       time=       2.93
 Minus side of path:                    1016 steps. Energy=    -383.8645237       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9871926  3.1382         -383.8489683 0.15555E-01     -383.8645237  28.697  27.615   2.373  61.101
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    281 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    306 steps, energy/image=    -291.8646005     RMS=10.81278538     images=   6
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   44.48     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0278 Dev= 2.70% S= 48.76 time= 7.99
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   9.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1257 steps. Energy=    -398.5631464       time=       5.37
 Minus side of path:                    1034 steps. Energy=    -389.4906948       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5631464  12.772         -385.7906587  3.7000         -389.4906948  53.931  46.762   1.903  76.208
        *NEW* (Placed in 7)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    13   14 from     0.65082E-02 to     0.76238E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    14   25 from     0.51506E-01 to     0.57685E-01 ref=     2.5075    
 checkperc> Increasing con cutoff atoms    25   29 from     0.13779E-01 to     0.14069E-01 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    27   28 from     0.33303E-02 to     0.35216E-02 ref=    0.98225    
 checkperc> Increasing con cutoff atoms    27   29 from     0.33634E-02 to     0.36308E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    29   31 from     0.19959E-01 to     0.23043E-01 ref=     2.3870    
 checkperc> Increasing con cutoff atoms    29   37 from     0.88586E-01 to     0.91443E-01 ref=     2.5831    
 checkperc> Increasing con cutoff atoms    30   34 from     0.29108E-01 to     0.32815E-01 ref=     2.5472    
 checkperc> Increasing con cutoff atoms    34   37 from     0.14858E-01 to     0.16458E-01 ref=     2.0004    
 checkperc> Increasing con cutoff atoms    34   38 from     0.14513E-01 to     0.18146E-01 ref=     2.4487    
 checkperc> Increasing con cutoff atoms    35   36 from     0.16478E-01 to     0.17747E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms    35   38 from     0.36171E-01 to     0.45650E-01 ref=     2.7802    
 checkperc> Increasing con cutoff atoms    38   42 from     0.67666E-01 to     0.77892E-01 ref=     4.4565    
 checkperc> Increasing con cutoff atoms    39   41 from     0.18503E-01 to     0.19603E-01 ref=     2.5994    
 checkperc> Increasing con cutoff atoms    39   43 from     0.37511E-01 to     0.39492E-01 ref=     3.2676    
 checkperc> Increasing con cutoff atoms    39   44 from     0.13835E-01 to     0.14268E-01 ref=     2.5376    
 checkperc> Increasing con cutoff atoms    39   47 from     0.15356E-01 to     0.16607E-01 ref=     4.8993    
 checkperc> Increasing con cutoff atoms    39   48 from     0.36608E-01 to     0.38726E-01 ref=     4.6107    
 checkperc> Increasing con cutoff atoms    39   49 from     0.27837E-01 to     0.29616E-01 ref=     5.2730    
 checkperc> Increasing con cutoff atoms    40   43 from     0.81394E-02 to     0.87223E-02 ref=     2.5198    
 checkperc> Increasing con cutoff atoms    40   46 from     0.57500E-02 to     0.67930E-02 ref=     3.1093    
 checkperc> Increasing con cutoff atoms    40   48 from     0.90355E-02 to     0.98124E-02 ref=     3.6642    
 checkperc> Increasing con cutoff atoms    40   49 from     0.85753E-02 to     0.89703E-02 ref=     4.0174    
 checkperc> Increasing con cutoff atoms    41   46 from     0.79224E-02 to     0.87664E-02 ref=     3.1783    
 checkperc> Increasing con cutoff atoms    42   45 from     0.10926E-02 to     0.11434E-02 ref=     1.3375    
 checkperc> Increasing con cutoff atoms    42   46 from     0.56309E-02 to     0.59701E-02 ref=     2.0746    
 checkperc> Increasing con cutoff atoms    42   48 from     0.30293E-02 to     0.32099E-02 ref=     2.7037    
 checkperc> Increasing con cutoff atoms    43   44 from     0.82294E-02 to     0.87511E-02 ref=     3.6061    
 checkperc> Increasing con cutoff atoms    45   46 from     0.29869E-02 to     0.30566E-02 ref=    0.98250    
 checkperc> Increasing con cutoff atoms    97  102 from     0.14236E-02 to     0.15876E-02 ref=     1.3716    
 checkperc> Increasing con cutoff atoms   118  130 from     0.84047E-02 to     0.88296E-02 ref=     1.5268    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.27198E-02 ref=     1.2325    
 Unconnected minimum 7 found its way to F 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=    97
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -386.6090523     RMS=.3768480366     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.98     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1345 Dev= 2.10% S= 23.76 time= 2.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     900 steps. Energy=    -395.4417387       time=       2.75
 Minus side of path:                    1073 steps. Energy=    -399.9957445       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387  1.5081         -393.9336673  6.0621         -399.9957445  29.114  23.100   7.286  19.900
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    39   46 from     0.64601E-02 to     0.17396E-01 ref=     4.5147    
 checkperc> Increasing con cutoff atoms    40   44 from     0.75165E-03 to     0.11188E-02 ref=     1.3809    
 checkperc> Increasing con cutoff atoms    40   46 from     0.67930E-02 to     0.97741E-02 ref=     3.1093    
 checkperc> Increasing con cutoff atoms    44   45 from     0.10193E-02 to     0.14949E-02 ref=     1.3184    
 checkperc> Increasing con cutoff atoms    44   46 from     0.31757E-02 to     0.98078E-02 ref=     2.0483    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.31294E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   132  143 from     0.70738E-01 to     0.71047E-01 ref=     2.5140    
 checkperc> Increasing con cutoff atoms   132  145 from     0.11879     to     0.13455     ref=     3.4928    
 checkperc> Increasing con cutoff atoms   134  145 from     0.99193E-02 to     0.10670E-01 ref=     2.3763    
 checkperc> Increasing con cutoff atoms   144  145 from     0.69779E-02 to     0.99795E-02 ref=     2.1630    
 checkperc> Increasing con cutoff atoms     9   11 from     0.30632E-02 to     0.33163E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    11   14 from     0.27569E-01 to     0.28613E-01 ref=     2.4563    
 checkperc> Increasing con cutoff atoms    29   30 from     0.79079E-02 to     0.95265E-02 ref=     1.5467    
 checkperc> Increasing con cutoff atoms    40   42 from     0.20607E-02 to     0.21362E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms    41   47 from     0.24925E-02 to     0.25793E-02 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    56   57 from     0.53752E-02 to     0.59595E-02 ref=     1.5242    
 checkperc> Increasing con cutoff atoms    56   59 from     0.21640E-01 to     0.23727E-01 ref=     2.3812    
 checkperc> Increasing con cutoff atoms   134  145 from     0.10670E-01 to     0.11237E-01 ref=     2.3763    
 checkperc> Increasing con cutoff atoms   144  145 from     0.99795E-02 to     0.11146E-01 ref=     2.1630    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3640.0    
 decide> The unconnected minima in the chain and their distances are:
     7       15.33     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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -388.6133092     RMS=.3507769591     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   19.78     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0837 Dev= 1.06% S= 18.11 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1054 steps. Energy=    -398.7257479       time=       3.15
 Minus side of path:                     857 steps. Energy=    -394.7678708       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.7257479  5.5354         -393.1902984  1.5776         -394.7678708  29.198  23.076   7.302  19.858
        *NEW* (Placed in 10)                                    Known (#1)
 checkperc> Increasing con cutoff atoms     9   11 from     0.33163E-02 to     0.33762E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    11   14 from     0.28613E-01 to     0.28744E-01 ref=     2.4563    
 checkperc> Increasing con cutoff atoms    39   41 from     0.19603E-01 to     0.19831E-01 ref=     2.5994    
 checkperc> Increasing con cutoff atoms    39   42 from     0.88887E-02 to     0.92549E-02 ref=     3.6267    
 checkperc> Increasing con cutoff atoms    39   43 from     0.39492E-01 to     0.39685E-01 ref=     3.2676    
 checkperc> Increasing con cutoff atoms    39   47 from     0.16607E-01 to     0.18006E-01 ref=     4.8993    
 checkperc> Increasing con cutoff atoms    39   48 from     0.38726E-01 to     0.39463E-01 ref=     4.6107    
 checkperc> Increasing con cutoff atoms    39   49 from     0.29616E-01 to     0.30847E-01 ref=     5.2730    
 checkperc> Increasing con cutoff atoms    40   49 from     0.89703E-02 to     0.91918E-02 ref=     4.0174    
 checkperc> Increasing con cutoff atoms    42   46 from     0.59701E-02 to     0.67636E-02 ref=     2.0746    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18229E-01 to     0.18734E-01 ref=     2.3865    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4858.5    
 decide> The unconnected minima in the chain and their distances are:
     7       16.68     8     8        5.50     1 
 

 tryconnect> Interpolation for minima 7_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    212 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    237 steps, energy/image=    -353.1128076     RMS=1.436033260     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   26.39     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0788 Dev= 0.86% S= 19.83 time= 2.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.16
 isnewts> transition state is the same as number        5 energy=     -393.9336673032
 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:                     893 steps. Energy=    -395.4417387       time=       2.53
 Minus side of path:                    1066 steps. Energy=    -399.9957445       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387  1.5081         -393.9336673  6.0621         -399.9957445  29.130  23.126   7.170  20.224
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -388.9641681     RMS=2.021272937     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   13.38     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.0655 Dev= 0.41% S= 5.54 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   5.63

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     942 steps. Energy=    -395.4417387       time=       3.07
 Minus side of path:                     948 steps. Energy=    -394.7678708       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.90701         -394.5347249 0.23315         -394.7678708   7.095   5.501   5.437  26.668
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7280.1    
 decide> The unconnected minima in the chain and their distances are:
     7       15.33     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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     92 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    117 steps, energy/image=    -390.0302246     RMS=1.191996649     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   25.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0291 Dev= 5.20% S= 21.14 time= 26.76
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.39
 isnewts> transition state is the same as number        6 energy=     -393.1902984481
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1069 steps. Energy=    -398.7257479       time=       4.62
 Minus side of path:                     933 steps. Energy=    -394.7678708       time=       4.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.7257479  5.5354         -393.1902984  1.5776         -394.7678708  29.198  23.073   7.322  19.803
        Known (#10)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9383.1    
 decide> The unconnected minima in the chain and their distances are:
     7       16.68     8 
 

 tryconnect> Interpolation for minima 7_F and 8_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=    -390.0133170     RMS=1.377868381     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   28.63     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0697 Dev= 3.22% S= 21.35 time= 27.05
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.12
 isnewts> transition state is the same as number        5 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     9758.3    
 decide> The unconnected minima in the chain and their distances are:
     7       10.05     4     4       20.54     8 
 

 tryconnect> Interpolation for minima 4_U 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=   115
 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=    -390.6324386     RMS=1.769287502     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   16.13     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.1625 Dev= 0.21% S= 10.12 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     832 steps. Energy=    -397.7539934       time=       2.19
 Minus side of path:                     900 steps. Energy=    -399.3032471       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.7539934 0.75631         -396.9976808  2.3056         -399.3032471  11.946  11.243   2.664  54.423
        Known (#4)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    13   14 from     0.76238E-02 to     0.77248E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    14   25 from     0.57685E-01 to     0.57760E-01 ref=     2.5075    
 checkperc> Increasing con cutoff atoms    27   28 from     0.35216E-02 to     0.37220E-02 ref=    0.98225    
 checkperc> Increasing con cutoff atoms    27   29 from     0.36308E-02 to     0.37994E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    29   31 from     0.23043E-01 to     0.24165E-01 ref=     2.3870    
 checkperc> Increasing con cutoff atoms    30   34 from     0.32815E-01 to     0.35237E-01 ref=     2.5472    
 checkperc> Increasing con cutoff atoms    38   47 from     0.13393     to     0.15512     ref=     5.6336    
 checkperc> Increasing con cutoff atoms    39   46 from     0.17396E-01 to     0.18899E-01 ref=     4.5147    
 checkperc> Increasing con cutoff atoms    40   41 from     0.27778E-02 to     0.28224E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    40   44 from     0.11188E-02 to     0.13813E-02 ref=     1.3809    
 checkperc> Increasing con cutoff atoms    40   46 from     0.97741E-02 to     0.10068E-01 ref=     3.1093    
 checkperc> Increasing con cutoff atoms    41   47 from     0.25793E-02 to     0.26571E-02 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    44   46 from     0.98078E-02 to     0.10125E-01 ref=     2.0483    
 checkperc> Increasing con cutoff atoms   130  134 from     0.31294E-01 to     0.31790E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   132  143 from     0.71047E-01 to     0.75733E-01 ref=     2.5140    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    171 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    196 steps, energy/image=    -344.3909415     RMS=5.730920959     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   29.77     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.0814 Dev= 4.45% S= 24.69 time= 3.26
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.59
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4045.0    
 decide> The unconnected minima in the chain and their distances are:
     7        5.68    11    11       15.63     8 
 

 tryconnect> Interpolation for minima 7_F and 11_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -392.8335312     RMS=.7650004359     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   13.46     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 1.4387 Dev= 0.53% S= 5.74 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     856 steps. Energy=    -399.3032471       time=       2.03
 Minus side of path:                     846 steps. Energy=    -398.5631464       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3032471  1.0147         -398.2885226 0.27462         -398.5631464   7.970   5.682   5.552  26.119
        Known (#11)                                             Known (#7)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 8_S and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=    -389.2334033     RMS=.6925548770     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   19.81     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.1203 Dev= 1.25% S= 18.43 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.19
 isnewts> transition state is the same as number        5 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4297.9    
 decide> The unconnected minima in the chain and their distances are:
    11       16.21     1 
 

 tryconnect> Interpolation for minima 1_S and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -388.1435809     RMS=.6164871210     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   22.45     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0683 Dev= 1.08% S= 19.06 time= 1.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.64
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7722.3    
 decide> The unconnected minima in the chain and their distances are:
    11       15.63     8 
 

 tryconnect> Interpolation for minima 8_S and 11_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -390.8487968     RMS=.3720291443     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   24.85     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0192 Dev= 4.96% S= 23.32 time= 26.25
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.58
 isnewts> transition state is the same as number        5 energy=     -393.9336673032
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     8595.7    
 decide> The unconnected minima in the chain and their distances are:
    11       16.21     1 
 

 tryconnect> Interpolation for minima 1_S and 11_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    210 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    235 steps, energy/image=    -388.9956384     RMS=1.117936484     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   40.50     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.3601 Dev= 3.94% S= 27.82 time= 26.40
 Following    2 images are candidates for TS:    7   17  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):        200
 DNEB run yielded 2 true transition state(s) time=  19.51

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     960 steps. Energy=    -395.3346557       time=       2.26
 Minus side of path:                     978 steps. Energy=    -400.4639544       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3346557  2.8057         -392.5289161  7.9350         -400.4639544  20.780  16.561  10.730  13.514
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms   132  145 from     0.13455     to     0.13458     ref=     3.4928    
 checkperc> Increasing con cutoff atoms    27   34 from     0.54168E-01 to     0.56867E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    40   41 from     0.28224E-02 to     0.29435E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms   134  145 from     0.11237E-01 to     0.11329E-01 ref=     2.3763    
 checkperc> Increasing con cutoff atoms   144  145 from     0.11146E-01 to     0.11206E-01 ref=     2.1630    
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     910 steps. Energy=    -399.3032471       time=       2.11
 Minus side of path:                    1017 steps. Energy=    -400.4639544       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3032471  4.5269         -394.7763761  5.6876         -400.4639544  26.467  19.092  12.424  11.671
        Known (#11)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1.1641    
 decide> The unconnected minima in the chain and their distances are:
    12        1.05     8 
 

 tryconnect> Interpolation for minima 8_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=   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=    -391.4872760     RMS=.2860187209E-02 images=   2
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   1.386     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0205 Dev= 1.26% S= 1.06 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     892 steps. Energy=    -395.3346557       time=       2.01
 Minus side of path:                     880 steps. Energy=    -395.4417387       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3346557 0.14903E-01     -395.3197527 0.12199         -395.4417387   1.054   1.051  39.657   3.656
        Known (#12)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -394.7678708 0.23315        -394.5347249 0.90701        -395.4417387   7.095   5.501   5.437  26.668
  14     -395.4417387 0.12199        -395.3197527 0.14903E-01    -395.3346557   1.054   1.051  39.657   3.656
  12     -395.3346557  2.8057        -392.5289161  7.9350        -400.4639544  20.780  16.561  10.730  13.514
  13     -400.4639544  5.6876        -394.7763761  4.5269        -399.3032471  26.467  19.092  12.424  11.671
  11     -399.3032471  1.0147        -398.2885226 0.27462        -398.5631464   7.970   5.682   5.552  26.119
   4     -398.5631464  12.772        -385.7906587  3.7000        -389.4906948  53.931  46.762   1.903  76.208
   2     -389.4906948  6.2271        -383.2635758  3.7236        -386.9871926  60.033  42.966   1.737  83.471
   3     -386.9871926  3.1382        -383.8489683 0.15555E-01    -383.8645237  28.697  27.615   2.373  61.101

 Number of TS in the path       =      8
 Number of cycles               =     12

 Elapsed time=                               360.38
 OPTIM> # of energy calls=                         34 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=            160995 time=         217.60 %= 60.4
 OPTIM> # of energy+gradient+Hessian calls=      1075 time=           4.80 %=  1.3
