
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:09:29
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 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=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  654 Cartesian coordinates will be optimised for  218 AMBER 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=    -448.1322745     RMS force=    0.9323932179E-06
 OPTIM> Final energy  =    -454.8406056     RMS force=    0.9062683484E-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      589.6124119    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12405E+07
 decide> The unconnected minima in the chain and their distances are:
     2      106.86     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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    81
 intlbfgs> Backtracking      2 steps, current active atoms=   109
 intlbfgs> switch on true potential at step   4722 fraction=    0.990000 images=    11 time=      12.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   4747 steps, energy/image=     28.06478657     RMS=6.464198782     images=  12
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   113.8     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0449 Dev= 5.37% S= 136.13 time= 140.53
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        149
 Converged to TS (number of iterations):        192
 DNEB run yielded 2 true transition state(s) time= 196.56

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1877 steps. Energy=    -449.4943956       time=      24.62
 Minus side of path:                    1893 steps. Energy=    -449.2913119       time=      24.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4943956  1.3249         -448.1694599  1.1219         -449.2913119 106.557  98.547   1.750 124.546
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   122  124 from     0.25554E-02 to     0.25904E-02 ref=     1.0896    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1812 steps. Energy=    -449.4943956       time=      24.07
 Minus side of path:                    1463 steps. Energy=    -449.2981641       time=      17.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4943956 0.54010         -448.9542945 0.34387         -449.2981641  66.153  63.726   2.273  95.903
        Known (#3)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   114  116 from     0.56170E-02 to     0.70412E-02 ref=     1.5455    
 checkperc> Increasing con cutoff atoms   114  118 from     0.17671E-01 to     0.27240E-01 ref=     2.1590    
 checkperc> Increasing con cutoff atoms   116  132 from     0.38945E-01 to     0.44795E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   117  118 from     0.10715E-01 to     0.13577E-01 ref=     1.7601    
 checkperc> Increasing con cutoff atoms   117  119 from     0.20313E-01 to     0.29963E-01 ref=     2.1503    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.15934E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.56     4     5       30.93     1 
 

 tryconnect> Interpolation for minima 2_F 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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    552 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    577 steps, energy/image=    -434.6725681     RMS=.7920285335     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   51.80     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 525 RMS= 0.1046 Dev= 5.45% S= 58.57 time= 58.59
 Following    2 images are candidates for TS:    8   10  
 Converged to TS (number of iterations):         91
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=  93.11
 isnewts> transition state is the same as number        3 energy=     -449.2231327017
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1976 steps. Energy=    -455.8128617       time=      24.93
 Minus side of path:                    1368 steps. Energy=    -449.2913119       time=      14.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.8128617  6.5897         -449.2231327 0.68179E-01     -449.2913119  74.918  71.582   1.970 110.677
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    27   29 from     0.11167E-02 to     0.11522E-02 ref=     1.4042    
 checkperc> Increasing con cutoff atoms    93   95 from     0.37592E-02 to     0.44891E-02 ref=     1.5417    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11167E-01 to     0.16175E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    94   95 from     0.13727E-01 to     0.19367E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    94   97 from     0.10715E-01 to     0.10793E-01 ref=     3.0439    
 checkperc> Increasing con cutoff atoms    95   96 from     0.84501E-03 to     0.91010E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    96   98 from     0.11314E-01 to     0.12772E-01 ref=     2.1348    
 checkperc> Increasing con cutoff atoms   107  110 from     0.45915E-02 to     0.54392E-02 ref=     1.5324    
 checkperc> Increasing con cutoff atoms   176  194 from     0.38371E-01 to     0.41356E-01 ref=     2.5671    
 checkperc> Increasing con cutoff atoms   185  186 from     0.70748E-03 to     0.10964E-02 ref=     1.0809    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1981 steps. Energy=    -455.8128617       time=      25.04
 Minus side of path:                    1354 steps. Energy=    -449.2913119       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.8128617  6.5897         -449.2231327 0.68179E-01     -449.2913119  74.931  71.595   1.970 110.633
        Known (#6)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    172 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    197 steps, energy/image=    -330.1154175     RMS=73.74859652     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   37.72     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 385 RMS= 0.0298 Dev= 0.37% S= 32.47 time= 31.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.89

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1333 steps. Energy=    -448.1322745       time=      13.95
 Minus side of path:                    1985 steps. Energy=    -449.4943956       time=      24.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1322745 0.12740E-01     -448.1195347  1.3749         -449.4943956  59.378  58.654   1.752 124.438
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     50437.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.91     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    292 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    317 steps, energy/image=    -436.4246115     RMS=.6563662269     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   39.76     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 385 RMS= 0.0890 Dev= 6.10% S= 42.53 time= 31.38
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  75.25

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1221 steps. Energy=    -457.6237536       time=      12.20
 Minus side of path:                    1302 steps. Energy=    -459.4635534       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6237536 0.23949E-01     -457.5998043  1.8637         -459.4635534  24.406  22.035   1.816 120.047
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    17   41 from     0.13190     to     0.15655     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    26   29 from     0.12749E-02 to     0.13284E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms    26   30 from     0.18053E-02 to     0.19587E-02 ref=     3.4051    
 checkperc> Increasing con cutoff atoms    27   29 from     0.11522E-02 to     0.12199E-02 ref=     1.4042    
 checkperc> Increasing con cutoff atoms    29   31 from     0.10700E-02 to     0.11426E-02 ref=     1.4058    
 checkperc> Increasing con cutoff atoms    38   50 from     0.49547E-01 to     0.52285E-01 ref=     2.4798    
 checkperc> Increasing con cutoff atoms    54   58 from     0.82755E-02 to     0.88448E-02 ref=     2.1535    
 checkperc> Increasing con cutoff atoms    95   96 from     0.91010E-03 to     0.97068E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms   172  173 from     0.29234E-02 to     0.29320E-02 ref=     1.0091    
 checkperc> Increasing con cutoff atoms   176  194 from     0.41356E-01 to     0.45373E-01 ref=     2.5671    
 checkperc> Increasing con cutoff atoms   185  186 from     0.10964E-02 to     0.18572E-02 ref=     1.0809    
 checkperc> Increasing con cutoff atoms   186  193 from     0.36211E-02 to     0.55529E-02 ref=     3.4584    
 checkperc> Increasing con cutoff atoms   188  193 from     0.70615E-02 to     0.73586E-02 ref=     3.9420    
 checkperc> Increasing con cutoff atoms     3    7 from     0.35951E-02 to     0.36177E-02 ref=     3.3710    
 checkperc> Increasing con cutoff atoms     6   16 from     0.39320E-01 to     0.39331E-01 ref=     4.0061    
 checkperc> Increasing con cutoff atoms    19   24 from     0.14390     to     0.15039     ref=     4.1027    
 checkperc> Increasing con cutoff atoms    40   54 from     0.22641E-01 to     0.22800E-01 ref=     3.8532    
 checkperc> Increasing con cutoff atoms    89   93 from     0.23015E-01 to     0.30151E-01 ref=     2.4809    
 checkperc> Increasing con cutoff atoms    90   93 from     0.57595E-01 to     0.63166E-01 ref=     2.8277    
 checkperc> Increasing con cutoff atoms    91   95 from     0.30000E-01 to     0.33512E-01 ref=     2.4328    
 checkperc> Increasing con cutoff atoms    92   93 from     0.12304E-01 to     0.14592E-01 ref=     2.1312    
 checkperc> Increasing con cutoff atoms    93   96 from     0.16175E-01 to     0.16456E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    94   96 from     0.68583E-01 to     0.69519E-01 ref=     2.4964    
 checkperc> Increasing con cutoff atoms    95   96 from     0.97068E-03 to     0.11371E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    97  103 from     0.59811E-01 to     0.76038E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   100  102 from     0.38019E-02 to     0.40927E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   103  106 from     0.94631E-02 to     0.98245E-02 ref=     2.0188    
 checkperc> Increasing con cutoff atoms   132  135 from     0.13868E-01 to     0.16889E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   136  158 from     0.29724E-01 to     0.33895E-01 ref=     2.4716    
 checkperc> Increasing con cutoff atoms   138  140 from     0.17415E-02 to     0.29194E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms   172  173 from     0.29320E-02 to     0.31966E-02 ref=     1.0091    
 checkperc> Increasing con cutoff atoms   190  191 from     0.21921E-02 to     0.24948E-02 ref=     2.1611    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     75426.    
 decide> The unconnected minima in the chain and their distances are:
     2       41.10     7     7       17.91     6 
 

 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=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    405 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    430 steps, energy/image=    -434.6000751     RMS=.9991014937     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   43.35     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 455 RMS= 0.1129 Dev= 6.16% S= 52.87 time= 43.78
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 118.59

 tryconnect> Interpolation for minima 6_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   192
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    126 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    151 steps, energy/image=    -450.2691196     RMS=.2810953884     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   25.17     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 245 RMS= 0.4924 Dev= 1.32% S= 19.76 time= 12.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  59.22
 isnewts> transition state is the same as number        6 energy=     -457.5998042981
 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:                    1243 steps. Energy=    -457.6237536       time=      12.49
 Minus side of path:                    1238 steps. Energy=    -459.4635534       time=      12.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.6237536 0.23949E-01     -457.5998043  1.8637         -459.4635534  24.407  22.035   1.816 120.037
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.10087E+06
 decide> The unconnected minima in the chain and their distances are:
     2       36.91     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    221 fraction=    0.990000 images=    15 time=       2.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    246 steps, energy/image=    -268.3440504     RMS=21.97996875     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   46.30     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0675 Dev= 5.09% S= 43.62 time= 136.94
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  63.74

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1467 steps. Energy=    -453.7323143       time=      15.82
 Minus side of path:                    1435 steps. Energy=    -454.7600200       time=      15.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7323143  1.7475         -451.9847721  2.7752         -454.7600200  58.197  49.160   2.510  86.862
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    16   36 from     0.62312E-02 to     0.66773E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms   107  109 from     0.97840E-03 to     0.10087E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms   109  110 from     0.14083E-01 to     0.14320E-01 ref=     2.1318    
 checkperc> Increasing con cutoff atoms   125  127 from     0.17296E-02 to     0.18525E-02 ref=     1.0932    
 checkperc> Increasing con cutoff atoms   189  190 from     0.69854E-03 to     0.85875E-03 ref=     1.0819    
 checkperc> Increasing con cutoff atoms    16   41 from     0.50835E-01 to     0.62810E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    17   41 from     0.15655     to     0.24201     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    18   20 from     0.21659E-02 to     0.31943E-02 ref=     1.0895    
 checkperc> Increasing con cutoff atoms    19   21 from     0.20142E-01 to     0.20317E-01 ref=     2.1052    
 checkperc> Increasing con cutoff atoms    19   26 from     0.13145     to     0.13708     ref=     4.3051    
 checkperc> Increasing con cutoff atoms    19   28 from     0.14632     to     0.14984     ref=     6.4287    
 checkperc> Increasing con cutoff atoms    20   21 from     0.14423E-01 to     0.16253E-01 ref=     2.1044    
 checkperc> Increasing con cutoff atoms    22   29 from     0.23177E-02 to     0.26839E-02 ref=     4.6472    
 checkperc> Increasing con cutoff atoms    22   30 from     0.29969E-02 to     0.30665E-02 ref=     5.6713    
 checkperc> Increasing con cutoff atoms    23   29 from     0.47197E-02 to     0.52607E-02 ref=     5.7116    
 checkperc> Increasing con cutoff atoms    26   27 from     0.88831E-03 to     0.89056E-03 ref=     1.4031    
 checkperc> Increasing con cutoff atoms    26   29 from     0.13284E-02 to     0.14649E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms    38   50 from     0.52285E-01 to     0.59559E-01 ref=     2.4798    
 checkperc> Increasing con cutoff atoms    41   50 from     0.19627E-01 to     0.19820E-01 ref=     2.1219    
 checkperc> Increasing con cutoff atoms    42   49 from     0.37174E-02 to     0.10659E-01 ref=     1.9621    
 checkperc> Increasing con cutoff atoms    52   58 from     0.16443E-01 to     0.17324E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    54   56 from     0.47315E-02 to     0.52930E-02 ref=     1.5406    
 checkperc> Increasing con cutoff atoms    54   57 from     0.11070E-01 to     0.11244E-01 ref=     2.1505    
 checkperc> Increasing con cutoff atoms    54   58 from     0.88448E-02 to     0.89005E-02 ref=     2.1535    
 checkperc> Increasing con cutoff atoms    54   78 from     0.14116E-01 to     0.14319E-01 ref=     3.8595    
 checkperc> Increasing con cutoff atoms    57   58 from     0.36729E-02 to     0.61517E-02 ref=     1.7553    
 checkperc> Increasing con cutoff atoms    78   89 from     0.74100E-02 to     0.78965E-02 ref=     1.5419    
 checkperc> Increasing con cutoff atoms    78   91 from     0.28636E-01 to     0.33636E-01 ref=     2.4469    
 checkperc> Increasing con cutoff atoms    78   93 from     0.22747E-01 to     0.30967E-01 ref=     3.8609    
 checkperc> Increasing con cutoff atoms    89   91 from     0.27058E-02 to     0.32616E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms   109  110 from     0.14320E-01 to     0.16291E-01 ref=     2.1318    
 checkperc> Increasing con cutoff atoms   176  185 from     0.25890E-01 to     0.26817E-01 ref=     5.1140    
 checkperc> Increasing con cutoff atoms   176  186 from     0.16856E-01 to     0.22779E-01 ref=     5.9810    
 checkperc> Increasing con cutoff atoms   176  187 from     0.43885E-01 to     0.49242E-01 ref=     5.5248    
 checkperc> Increasing con cutoff atoms   176  188 from     0.44781E-01 to     0.54866E-01 ref=     6.6020    
 checkperc> Increasing con cutoff atoms   176  189 from     0.56423E-01 to     0.59615E-01 ref=     4.8302    
 checkperc> Increasing con cutoff atoms   176  190 from     0.63523E-01 to     0.64503E-01 ref=     5.5562    
 checkperc> Increasing con cutoff atoms   176  191 from     0.59406E-01 to     0.59667E-01 ref=     3.4401    
 checkperc> Increasing con cutoff atoms   176  194 from     0.45373E-01 to     0.46310E-01 ref=     2.5671    
 checkperc> Increasing con cutoff atoms   179  185 from     0.61418E-02 to     0.75996E-02 ref=     3.6935    
 checkperc> Increasing con cutoff atoms   179  186 from     0.40232E-02 to     0.94317E-02 ref=     4.5043    
 checkperc> Increasing con cutoff atoms   179  187 from     0.11037E-01 to     0.14528E-01 ref=     4.2991    
 checkperc> Increasing con cutoff atoms   179  188 from     0.10217E-01 to     0.17134E-01 ref=     5.3789    
 checkperc> Increasing con cutoff atoms   179  189 from     0.12426E-01 to     0.13324E-01 ref=     3.8952    
 checkperc> Increasing con cutoff atoms   179  190 from     0.11944E-01 to     0.12743E-01 ref=     4.8056    
 checkperc> Increasing con cutoff atoms   180  183 from     0.42599E-02 to     0.71291E-02 ref=     2.1135    
 checkperc> Increasing con cutoff atoms   180  187 from     0.38335E-02 to     0.42094E-02 ref=     4.6469    
 checkperc> Increasing con cutoff atoms   180  188 from     0.44583E-02 to     0.54953E-02 ref=     5.6715    
 checkperc> Increasing con cutoff atoms   181  183 from     0.90862E-02 to     0.10823E-01 ref=     2.5588    
 checkperc> Increasing con cutoff atoms   183  184 from     0.59094E-02 to     0.59947E-02 ref=     2.1324    
 checkperc> Increasing con cutoff atoms   184  185 from     0.70449E-03 to     0.18200E-02 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   184  186 from     0.23619E-02 to     0.59907E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   184  187 from     0.14778E-02 to     0.29846E-02 ref=     2.4216    
 checkperc> Increasing con cutoff atoms   184  193 from     0.17505E-02 to     0.21139E-02 ref=     1.4292    
 checkperc> Increasing con cutoff atoms   185  186 from     0.18572E-02 to     0.21190E-02 ref=     1.0809    
 checkperc> Increasing con cutoff atoms   185  193 from     0.49424E-02 to     0.53660E-02 ref=     2.4852    
 checkperc> Increasing con cutoff atoms   186  193 from     0.55529E-02 to     0.87632E-02 ref=     3.4584    
 checkperc> Increasing con cutoff atoms   187  188 from     0.12342E-02 to     0.20839E-02 ref=     1.0817    
 checkperc> Increasing con cutoff atoms   187  191 from     0.15725E-02 to     0.21254E-02 ref=     2.4446    
 checkperc> Increasing con cutoff atoms   187  193 from     0.74984E-02 to     0.10068E-01 ref=     2.8598    
 checkperc> Increasing con cutoff atoms   188  189 from     0.42402E-02 to     0.60313E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   188  190 from     0.74906E-02 to     0.92068E-02 ref=     2.4862    
 checkperc> Increasing con cutoff atoms   188  191 from     0.30938E-02 to     0.64402E-02 ref=     3.4231    
 checkperc> Increasing con cutoff atoms   188  193 from     0.73586E-02 to     0.12938E-01 ref=     3.9420    
 checkperc> Increasing con cutoff atoms   189  191 from     0.82330E-03 to     0.10891E-02 ref=     1.4089    
 checkperc> Increasing con cutoff atoms   189  193 from     0.49989E-02 to     0.59287E-02 ref=     2.4616    
 checkperc> Increasing con cutoff atoms   190  193 from     0.35943E-02 to     0.40121E-02 ref=     3.4343    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     40711.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.57     9    10       28.79     6 
 

 tryconnect> Interpolation for minima 2_F and 9_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -418.6442908     RMS=8.915804884     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   32.73     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.0681 Dev= 0.63% S= 28.20 time= 21.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        189
 DNEB run yielded 1 true transition state(s) time= 112.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1685 steps. Energy=    -457.1832719       time=      19.39
 Minus side of path:                    1278 steps. Energy=    -454.7051836       time=      12.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1832719  3.3117         -453.8715853 0.83360         -454.7051836  26.161  24.199   2.803  77.777
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     1    5 from     0.19273E-02 to     0.21584E-02 ref=     1.4845    
 checkperc> Increasing con cutoff atoms     1   12 from     0.94693E-02 to     0.99280E-02 ref=     2.4953    
 checkperc> Increasing con cutoff atoms     2    4 from     0.15702E-02 to     0.22625E-02 ref=     1.6386    
 checkperc> Increasing con cutoff atoms     2   12 from     0.73185E-02 to     0.74823E-02 ref=     3.3639    
 checkperc> Increasing con cutoff atoms     3    4 from     0.65953E-02 to     0.83694E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    5 from     0.58072E-02 to     0.12368E-01 ref=     2.0734    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19165E-01 to     0.30086E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms     3    7 from     0.36177E-02 to     0.64075E-02 ref=     3.3710    
 checkperc> Increasing con cutoff atoms     3    9 from     0.43964E-02 to     0.11436E-01 ref=     4.1967    
 checkperc> Increasing con cutoff atoms     4   10 from     0.33835E-01 to     0.45856E-01 ref=     3.2477    
 checkperc> Increasing con cutoff atoms     4   11 from     0.38716E-01 to     0.49365E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     4   12 from     0.21605E-01 to     0.24232E-01 ref=     2.6908    
 checkperc> Increasing con cutoff atoms     5    7 from     0.48068E-03 to     0.57569E-03 ref=     1.5345    
 checkperc> Increasing con cutoff atoms     5    9 from     0.18613E-02 to     0.19661E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms     6   13 from     0.23227E-01 to     0.27641E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     6   14 from     0.45501E-01 to     0.53856E-01 ref=     2.5458    
 checkperc> Increasing con cutoff atoms     6   15 from     0.89556E-01 to     0.93405E-01 ref=     2.2502    
 checkperc> Increasing con cutoff atoms     6   16 from     0.39331E-01 to     0.45075E-01 ref=     4.0061    
 checkperc> Increasing con cutoff atoms    14   37 from     0.11729     to     0.12387     ref=     2.8572    
 checkperc> Increasing con cutoff atoms    16   39 from     0.33236E-01 to     0.35421E-01 ref=     2.5474    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14361E-02 to     0.23044E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    19   20 from     0.59411E-02 to     0.63918E-02 ref=     1.7537    
 checkperc> Increasing con cutoff atoms    36   39 from     0.10112E-01 to     0.11448E-01 ref=     2.0195    
 checkperc> Increasing con cutoff atoms    37   38 from     0.57828E-02 to     0.75955E-02 ref=     2.2639    
 checkperc> Increasing con cutoff atoms    37   40 from     0.34331E-01 to     0.34873E-01 ref=     2.8835    
 checkperc> Increasing con cutoff atoms    40   42 from     0.44149E-02 to     0.44265E-02 ref=     1.5387    
 checkperc> Increasing con cutoff atoms    74   75 from     0.13017E-02 to     0.14499E-02 ref=     1.2337    
 checkperc> Increasing con cutoff atoms    80   84 from     0.70814E-02 to     0.74664E-02 ref=     2.1548    
 checkperc> Increasing con cutoff atoms   147  151 from     0.37877E-02 to     0.38028E-02 ref=     2.4298    
 checkperc> Increasing con cutoff atoms   179  189 from     0.13324E-01 to     0.13495E-01 ref=     3.8952    
 checkperc> Increasing con cutoff atoms   179  190 from     0.12743E-01 to     0.17253E-01 ref=     4.8056    
 checkperc> Increasing con cutoff atoms   179  191 from     0.12479E-01 to     0.13219E-01 ref=     2.6639    
 checkperc> Increasing con cutoff atoms   180  190 from     0.34677E-02 to     0.58417E-02 ref=     5.6556    
 checkperc> Increasing con cutoff atoms   189  190 from     0.85875E-03 to     0.13533E-02 ref=     1.0819    
 checkperc> Increasing con cutoff atoms   189  191 from     0.10891E-02 to     0.16635E-02 ref=     1.4089    
 checkperc> Increasing con cutoff atoms   189  193 from     0.59287E-02 to     0.61207E-02 ref=     2.4616    
 checkperc> Increasing con cutoff atoms   190  191 from     0.24948E-02 to     0.60105E-02 ref=     2.1611    
 checkperc> Increasing con cutoff atoms   190  193 from     0.40121E-02 to     0.76492E-02 ref=     3.4343    
 checkperc> Increasing con cutoff atoms   191  193 from     0.19078E-02 to     0.22573E-02 ref=     1.4135    
 checkperc> Increasing con cutoff atoms    91   92 from     0.13137E-02 to     0.26388E-02 ref=     1.0112    
 checkperc> Increasing con cutoff atoms    93  106 from     0.42286E-01 to     0.42807E-01 ref=     2.5707    
 checkperc> Increasing con cutoff atoms   103  105 from     0.24848E-02 to     0.28477E-02 ref=     1.3413    
 checkperc> Increasing con cutoff atoms   105  106 from     0.35752E-02 to     0.35784E-02 ref=     1.0128    
 checkperc> Increasing con cutoff atoms   105  107 from     0.48877E-02 to     0.51197E-02 ref=     1.4722    
 checkperc> Increasing con cutoff atoms   150  153 from     0.42457E-02 to     0.42786E-02 ref=     3.4212    
 checkperc> Increasing con cutoff atoms   151  153 from     0.16456E-02 to     0.17785E-02 ref=     1.4081    
 checkperc> Increasing con cutoff atoms   152  153 from     0.48984E-02 to     0.49584E-02 ref=     2.1600    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_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=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    228 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    253 steps, energy/image=    -433.0398142     RMS=.9605200837     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   34.54     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.0906 Dev= 1.62% S= 31.72 time= 25.92
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  45.88

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1250 steps. Energy=    -457.7542775       time=      12.60
 Minus side of path:                    1444 steps. Energy=    -455.4115133       time=      15.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.7542775  8.9844         -448.7699238  6.6416         -455.4115133  30.718  26.501   2.562  85.106
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    29   33 from     0.11425E-02 to     0.13726E-02 ref=     2.4451    
 checkperc> Increasing con cutoff atoms   125  127 from     0.18525E-02 to     0.18721E-02 ref=     1.0932    
 checkperc> Increasing con cutoff atoms   136  137 from     0.14419E-02 to     0.15596E-02 ref=     1.0914    
 checkperc> Increasing con cutoff atoms    18   27 from     0.27594E-01 to     0.28188E-01 ref=     5.1188    
 checkperc> Increasing con cutoff atoms    18   29 from     0.47768E-01 to     0.49145E-01 ref=     5.5338    
 checkperc> Increasing con cutoff atoms    18   30 from     0.48852E-01 to     0.51632E-01 ref=     6.6117    
 checkperc> Increasing con cutoff atoms    18   31 from     0.61666E-01 to     0.61915E-01 ref=     4.8431    
 checkperc> Increasing con cutoff atoms    18   32 from     0.69292E-01 to     0.69411E-01 ref=     5.5739    
 checkperc> Increasing con cutoff atoms    21   26 from     0.42502E-02 to     0.42550E-02 ref=     2.3492    
 checkperc> Increasing con cutoff atoms    21   27 from     0.67650E-02 to     0.71345E-02 ref=     3.6939    
 checkperc> Increasing con cutoff atoms    21   29 from     0.12398E-01 to     0.12847E-01 ref=     4.3003    
 checkperc> Increasing con cutoff atoms    21   30 from     0.12754E-01 to     0.13103E-01 ref=     5.3801    
 checkperc> Increasing con cutoff atoms    23   24 from     0.45409E-02 to     0.53320E-02 ref=     2.1904    
 checkperc> Increasing con cutoff atoms    24   26 from     0.23136E-02 to     0.23735E-02 ref=     1.3775    
 checkperc> Increasing con cutoff atoms    24   31 from     0.42681E-02 to     0.51284E-02 ref=     4.1377    
 checkperc> Increasing con cutoff atoms    24   32 from     0.41244E-02 to     0.48404E-02 ref=     5.2174    
 checkperc> Increasing con cutoff atoms    24   33 from     0.21676E-02 to     0.25579E-02 ref=     3.5420    
 checkperc> Increasing con cutoff atoms    26   31 from     0.37466E-02 to     0.42579E-02 ref=     2.7857    
 checkperc> Increasing con cutoff atoms    26   32 from     0.37414E-02 to     0.40202E-02 ref=     3.8682    
 checkperc> Increasing con cutoff atoms    27   35 from     0.59571E-02 to     0.61285E-02 ref=     2.4857    
 checkperc> Increasing con cutoff atoms    29   33 from     0.13726E-02 to     0.18001E-02 ref=     2.4451    
 checkperc> Increasing con cutoff atoms    29   35 from     0.83669E-02 to     0.84736E-02 ref=     2.8603    
 checkperc> Increasing con cutoff atoms   125  127 from     0.18721E-02 to     0.19314E-02 ref=     1.0932    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     21314.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.03    12    12       24.87     6 
 

 tryconnect> Interpolation for minima 2_F and 12_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=   116
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    127 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    152 steps, energy/image=    -322.5976331     RMS=39.62950124     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   24.30     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0116 Dev= 0.17% S= 18.15 time= 12.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  24.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1253 steps. Energy=    -454.7051836       time=      12.63
 Minus side of path:                    1252 steps. Energy=    -454.8406056       time=      12.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7051836 0.29840         -454.4067861 0.43382         -454.8406056  18.249  18.028   2.136 102.057
        Known (#12)                                             Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 12_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    216 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    241 steps, energy/image=    -361.8500399     RMS=11.75328206     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      6    12 dist=   29.24     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0837 Dev= 2.06% S= 29.55 time= 16.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  56.01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1397 steps. Energy=    -456.3804705       time=      14.74
 Minus side of path:                    1180 steps. Energy=    -455.6031604       time=      11.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3804705 0.78186         -455.5986115 0.45489E-02     -455.6031604  16.299  15.455   1.925 113.245
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    94   95 from     0.19367E-01 to     0.19903E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    94   97 from     0.10793E-01 to     0.11313E-01 ref=     3.0439    
 checkperc> Increasing con cutoff atoms   143  144 from     0.84599E-02 to     0.10947E-01 ref=     2.1885    
 checkperc> Increasing con cutoff atoms   143  146 from     0.54194E-02 to     0.78968E-02 ref=     3.3161    
 checkperc> Increasing con cutoff atoms   143  147 from     0.83841E-02 to     0.11850E-01 ref=     4.6646    
 checkperc> Increasing con cutoff atoms   143  148 from     0.17397E-01 to     0.17542E-01 ref=     5.0825    
 checkperc> Increasing con cutoff atoms   143  149 from     0.57539E-02 to     0.75283E-02 ref=     5.7117    
 checkperc> Increasing con cutoff atoms   143  150 from     0.66074E-02 to     0.91353E-02 ref=     6.7214    
 checkperc> Increasing con cutoff atoms   149  153 from     0.21905E-02 to     0.23860E-02 ref=     2.4438    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     16858.    
 decide> The unconnected minima in the chain and their distances are:
    12        8.64    16    15       25.28     6 
 

 tryconnect> Interpolation for minima 12_F and 16_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=   199
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -435.2616344     RMS=1.433600831     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   12.40     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.3312 Dev= 3.41% S= 10.83 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  70.17
 isnewts> transition state is the same as number       12 energy=     -455.5986114656
 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:                    1390 steps. Energy=    -456.3804705       time=      14.65
 Minus side of path:                    1169 steps. Energy=    -455.6031604       time=      11.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.3804705 0.78186         -455.5986115 0.45489E-02     -455.6031604  16.298  15.454   1.921 113.510
        Known (#15)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_S and 15_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -409.1659262     RMS=4.908179891     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      6    15 dist=   28.91     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0260 Dev= 0.40% S= 26.40 time= 16.59
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  57.80

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1268 steps. Energy=    -457.7542775       time=      12.85
 Minus side of path:                    1188 steps. Energy=    -456.2140093       time=      11.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.7542775  1.7489         -456.0053370 0.20867         -456.2140093  21.597  19.761   2.320  93.957
        Known (#13)                                             *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    54   56 from     0.52930E-02 to     0.58239E-02 ref=     1.5406    
 checkperc> Increasing con cutoff atoms    54   58 from     0.89005E-02 to     0.10202E-01 ref=     2.1535    
 checkperc> Increasing con cutoff atoms   176  177 from     0.20138E-02 to     0.21223E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms   176  194 from     0.46310E-01 to     0.46902E-01 ref=     2.5671    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     14635.    
 decide> The unconnected minima in the chain and their distances are:
    12        8.64    16    15       23.00    17    17       10.44     6 
 

 tryconnect> Interpolation for minima 12_F and 16_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   199
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    120 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    145 steps, energy/image=    -445.5657090     RMS=1.141082609     images=  15
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   15.08     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.1181 Dev= 3.96% S= 24.77 time= 136.79
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.73

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1333 steps. Energy=    -452.5592235       time=      13.81
 Minus side of path:                    1233 steps. Energy=    -455.6031604       time=      12.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5592235  5.6406         -446.9186719  8.6845         -455.6031604  30.598  25.525   2.847  76.570
        *NEW* (Placed in 18)                                    Known (#16)
 checkperc> Increasing con cutoff atoms    44   46 from     0.12530E-02 to     0.12621E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms   114  117 from     0.18603E-01 to     0.19396E-01 ref=     2.1606    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 15_U and 17_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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -436.5610984     RMS=3.767965643     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     15    17 dist=   28.82     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.0348 Dev= 1.12% S= 23.71 time= 16.61
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  52.25
 isnewts> transition state is the same as number       14 energy=     -456.0053369537
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1180 steps. Energy=    -456.2140093       time=      11.62
 Minus side of path:                    1254 steps. Energy=    -457.7542775       time=      12.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2140093 0.20867         -456.0053370  1.7489         -457.7542775  21.598  19.761   2.320  93.960
        Known (#17)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_S and 17_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=   185
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -451.1727361     RMS=.8008048360E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      6    17 dist=   10.85     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3598 Dev= 0.62% S= 10.46 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  28.73

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1675 steps. Energy=    -457.9749886       time=      19.22
 Minus side of path:                    1266 steps. Energy=    -456.2140093       time=      12.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.9749886  2.1486         -455.8264232 0.38759         -456.2140093  28.809  21.858   1.772 122.994
        *NEW* (Placed in 19)                                    Known (#17)
 checkperc> Increasing con cutoff atoms    93   96 from     0.16456E-01 to     0.17123E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    94   96 from     0.69519E-01 to     0.75298E-01 ref=     2.4964    
 checkperc> Increasing con cutoff atoms    97  103 from     0.76038E-01 to     0.78605E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   114  135 from     0.42792E-01 to     0.44767E-01 ref=     2.5465    
 checkperc> Increasing con cutoff atoms   132  135 from     0.16889E-01 to     0.17684E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   172  173 from     0.31966E-02 to     0.32294E-02 ref=     1.0091    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     17746.    
 decide> The unconnected minima in the chain and their distances are:
    12       24.88    17    17       10.44     6 
 

 tryconnect> Interpolation for minima 12_F and 17_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    227 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    252 steps, energy/image=    -316.7427142     RMS=24.59028105     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     12    17 dist=   30.64     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0610 Dev= 3.78% S= 29.13 time= 21.02
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  61.17

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1091 steps. Energy=    -454.7051836       time=      10.46
 Minus side of path:                    1970 steps. Energy=    -457.5060309       time=      24.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7051836 0.13521E-03     -454.7050484  2.8010         -457.5060309  27.631  27.155   1.935 112.633
        Known (#12)                                             *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    91   93 from     0.46166E-02 to     0.49028E-02 ref=     1.4708    
 checkperc> Increasing con cutoff atoms    93  107 from     0.22128E-01 to     0.23759E-01 ref=     3.8828    
 checkperc> Increasing con cutoff atoms   103  104 from     0.23150E-02 to     0.25996E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   105  107 from     0.51197E-02 to     0.63038E-02 ref=     1.4722    
 Unconnected minimum 20 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 17_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   185
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -451.2134441     RMS=.4804958159E-01 images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      6    17 dist=   11.39     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0140 Dev= 6.17% S= 12.92 time= 136.83
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  22.00
 isnewts> transition state is the same as number       17 energy=     -455.8264232043
 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:                    1657 steps. Energy=    -457.9749886       time=      18.91
 Minus side of path:                    1287 steps. Energy=    -456.2140093       time=      13.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.9749886  2.1486         -455.8264232 0.38759         -456.2140093  28.809  21.859   1.772 123.030
        Known (#19)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     12611.    
 decide> The unconnected minima in the chain and their distances are:
    20        8.45    13    13       22.88     6 
 

 tryconnect> Interpolation for minima 13_U and 20_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=   199
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -444.7846358     RMS=1.460246199     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     13    20 dist=   10.99     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.6881 Dev= 3.17% S= 10.25 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  34.38

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1240 steps. Energy=    -457.7542775       time=      12.46
 Minus side of path:                    1465 steps. Energy=    -455.4115133       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.7542775  9.2199         -448.5343998  6.8771         -455.4115133  33.277  26.503   2.558  85.219
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_S and 13_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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    130 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    155 steps, energy/image=    -443.4729465     RMS=2.301229690     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      6    13 dist=   27.45     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0670 Dev= 1.41% S= 23.25 time= 16.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  44.92

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1146 steps. Energy=    -455.8128617       time=      11.16
 Minus side of path:                    1831 steps. Energy=    -457.9749886       time=      21.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.8128617 0.27123E-04     -455.8128346  2.1622         -457.9749886  25.347  25.075   1.872 116.480
        Known (#6)                                              Known (#19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1209.4    
 decide> The unconnected minima in the chain and their distances are:
    20        8.45    13 
 

 tryconnect> Interpolation for minima 13_S and 20_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=   199
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    123 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    148 steps, energy/image=    -448.9309342     RMS=2.028765619     images=  15
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     13    20 dist=   16.33     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0964 Dev= 2.12% S= 18.47 time= 136.99
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  24.68

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1197 steps. Energy=    -457.9749886       time=      11.89
 Minus side of path:                    1224 steps. Energy=    -457.4971728       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.9749886  7.5523         -450.4226544  7.0745         -457.4971728  17.015  10.777   5.095  42.787
        Known (#19)                                             *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    91   93 from     0.49028E-02 to     0.55984E-02 ref=     1.4708    
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1389.7    
 decide> The unconnected minima in the chain and their distances are:
    20       11.15    21 
 

 tryconnect> Interpolation for minima 20_F and 21_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=   183
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -452.6385561     RMS=.1236027393     images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     20    21 dist=   12.02     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1712 Dev= 0.34% S= 11.17 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  26.30

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1157 steps. Energy=    -457.4971728       time=      11.32
 Minus side of path:                    1215 steps. Energy=    -457.5060309       time=      12.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.4971728 0.63959E-01     -457.4332135 0.72817E-01     -457.5060309  11.640  11.149   4.103  53.137
        Known (#21)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -448.1322745 0.12740E-01    -448.1195347  1.3749        -449.4943956  59.378  58.654   1.752 124.438
   1     -449.4943956  1.3249        -448.1694599  1.1219        -449.2913119 106.557  98.547   1.750 124.546
   3     -449.2913119 0.68179E-01    -449.2231327  6.5897        -455.8128617  74.918  71.582   1.970 110.677
  21     -455.8128617 0.27124E-04    -455.8128346  2.1622        -457.9749886  25.347  25.075   1.872 116.480
  22     -457.9749886  7.5523        -450.4226544  7.0745        -457.4971728  17.015  10.777   5.095  42.787
  23     -457.4971728 0.63959E-01    -457.4332135 0.72817E-01    -457.5060309  11.640  11.149   4.103  53.137
  18     -457.5060309  2.8010        -454.7050484 0.13521E-03    -454.7051836  27.631  27.155   1.935 112.633
  11     -454.7051836 0.29840        -454.4067861 0.43382        -454.8406056  18.249  18.028   2.136 102.057

 Number of TS in the path       =      8
 Number of cycles               =     13

 Elapsed time=                              3124.23
 OPTIM> # of energy calls=                         44 time=           0.33 %=  0.0
 OPTIM> # of energy+gradient calls=            241337 time=        1775.98 %= 56.8
 OPTIM> # of energy+gradient+Hessian calls=      2326 time=         645.03 %= 20.6
