
 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 22:10:24
  [-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=    -449.6488793     RMS force=    0.8439468246E-06
 OPTIM> Final energy  =    -452.4219022     RMS force=    0.9691180564E-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      69.98716559    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.32213E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.48     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=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    929 fraction=    0.990000 images=     7 time=       1.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    954 steps, energy/image=    -202.8171985     RMS=13.45294275     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   71.71     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 735 RMS= 0.0382 Dev= 4.91% S= 79.79 time= 116.23
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        234
 DNEB run yielded 1 true transition state(s) time= 163.15

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1278 steps. Energy=    -459.1415310       time=      16.60
 Minus side of path:                    1163 steps. Energy=    -456.0632801       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1415310  3.0860         -456.0555611 0.77190E-02     -456.0632801  18.181  17.815   1.587 137.406
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    5 from     0.19273E-02 to     0.31518E-02 ref=     1.4845    
 checkperc> Increasing con cutoff atoms     1    8 from     0.25133E-02 to     0.28447E-02 ref=     2.7794    
 checkperc> Increasing con cutoff atoms     1    9 from     0.30658E-02 to     0.45970E-02 ref=     3.4278    
 checkperc> Increasing con cutoff atoms     2    3 from     0.34725E-02 to     0.38317E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2    5 from     0.39562E-02 to     0.58924E-02 ref=     2.0549    
 checkperc> Increasing con cutoff atoms     2   12 from     0.73185E-02 to     0.97483E-02 ref=     3.3639    
 checkperc> Increasing con cutoff atoms     3    4 from     0.65953E-02 to     0.69797E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19165E-01 to     0.19282E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms     3    7 from     0.35951E-02 to     0.44697E-02 ref=     3.3710    
 checkperc> Increasing con cutoff atoms     3    9 from     0.43964E-02 to     0.73349E-02 ref=     4.1967    
 checkperc> Increasing con cutoff atoms     4    6 from     0.11216E-02 to     0.11287E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     4   11 from     0.38716E-01 to     0.42072E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     4   12 from     0.21605E-01 to     0.25281E-01 ref=     2.6908    
 checkperc> Increasing con cutoff atoms     5    7 from     0.48068E-03 to     0.75208E-03 ref=     1.5345    
 checkperc> Increasing con cutoff atoms     5    9 from     0.18613E-02 to     0.27853E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms     6   13 from     0.23227E-01 to     0.38233E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     6   15 from     0.89556E-01 to     0.11683     ref=     2.2502    
 checkperc> Increasing con cutoff atoms     6   36 from     0.13191     to     0.18155     ref=     4.7877    
 checkperc> Increasing con cutoff atoms     7   10 from     0.43801E-03 to     0.69302E-03 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     7   11 from     0.29141E-03 to     0.34134E-03 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     8   11 from     0.16851E-02 to     0.30224E-02 ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   10 from     0.11272E-02 to     0.19157E-02 ref=     2.0600    
 checkperc> Increasing con cutoff atoms     9   11 from     0.14670E-02 to     0.33726E-02 ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   11 from     0.81281E-04 to     0.11456E-03 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    10   13 from     0.14706     to     0.16949     ref=     4.3757    
 checkperc> Increasing con cutoff atoms    12   15 from     0.96775E-02 to     0.10730E-01 ref=     2.0208    
 checkperc> Increasing con cutoff atoms    13   15 from     0.22203E-02 to     0.40767E-02 ref=     3.1438    
 checkperc> Increasing con cutoff atoms    22   29 from     0.23177E-02 to     0.42871E-02 ref=     4.6472    
 checkperc> Increasing con cutoff atoms    22   30 from     0.29969E-02 to     0.35452E-02 ref=     5.6713    
 checkperc> Increasing con cutoff atoms    22   31 from     0.27278E-02 to     0.50637E-02 ref=     4.6359    
 checkperc> Increasing con cutoff atoms    22   32 from     0.44622E-02 to     0.54829E-02 ref=     5.6569    
 checkperc> Increasing con cutoff atoms    22   33 from     0.58941E-02 to     0.71111E-02 ref=     3.6498    
 checkperc> Increasing con cutoff atoms    22   35 from     0.20288E-02 to     0.30895E-02 ref=     2.2455    
 checkperc> Increasing con cutoff atoms    23   29 from     0.47197E-02 to     0.57711E-02 ref=     5.7116    
 checkperc> Increasing con cutoff atoms    23   30 from     0.51014E-02 to     0.59608E-02 ref=     6.7214    
 checkperc> Increasing con cutoff atoms    23   31 from     0.55359E-02 to     0.66078E-02 ref=     5.7141    
 checkperc> Increasing con cutoff atoms    23   32 from     0.67769E-02 to     0.83028E-02 ref=     6.7277    
 checkperc> Increasing con cutoff atoms    23   33 from     0.94017E-02 to     0.95895E-02 ref=     4.6839    
 checkperc> Increasing con cutoff atoms    28   33 from     0.31531E-02 to     0.32878E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    28   34 from     0.47028E-02 to     0.50036E-02 ref=     4.9798    
 checkperc> Increasing con cutoff atoms    39   41 from     0.88242E-01 to     0.93134E-01 ref=     2.9063    
 checkperc> Increasing con cutoff atoms    40   54 from     0.22641E-01 to     0.22745E-01 ref=     3.8532    
 checkperc> Increasing con cutoff atoms    81   85 from     0.52590E-01 to     0.54408E-01 ref=     2.4606    
 checkperc> Increasing con cutoff atoms    82   84 from     0.57871E-01 to     0.58898E-01 ref=     2.5161    
 checkperc> Increasing con cutoff atoms    89   94 from     0.10467     to     0.10853     ref=     2.7179    
 checkperc> Increasing con cutoff atoms   105  107 from     0.48877E-02 to     0.52206E-02 ref=     1.4722    
 checkperc> Increasing con cutoff atoms   110  113 from     0.11489E-01 to     0.12858E-01 ref=     2.0144    
 checkperc> Increasing con cutoff atoms   112  132 from     0.50205E-01 to     0.51573E-01 ref=     2.5023    
 checkperc> Increasing con cutoff atoms   113  114 from     0.13291E-01 to     0.13896E-01 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   115  132 from     0.25340E-01 to     0.27354E-01 ref=     2.1265    
 checkperc> Increasing con cutoff atoms   138  139 from     0.10797E-02 to     0.15847E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   138  140 from     0.17415E-02 to     0.20796E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms   138  143 from     0.47449E-01 to     0.49310E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   140  141 from     0.20809E-01 to     0.22719E-01 ref=     2.1145    
 checkperc> Increasing con cutoff atoms   142  153 from     0.72368E-02 to     0.86059E-02 ref=     3.6466    
 checkperc> Increasing con cutoff atoms   142  154 from     0.18387E-01 to     0.18454E-01 ref=     4.1963    
 checkperc> Increasing con cutoff atoms   142  155 from     0.36556E-02 to     0.40226E-02 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   144  153 from     0.47170E-02 to     0.54777E-02 ref=     3.5419    
 checkperc> Increasing con cutoff atoms   145  154 from     0.10430E-01 to     0.13691E-01 ref=     5.3623    
 checkperc> Increasing con cutoff atoms   145  155 from     0.85714E-02 to     0.90778E-02 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   162  169 from     0.53857E-02 to     0.60027E-02 ref=     1.9597    
 checkperc> Increasing con cutoff atoms   164  167 from     0.24353E-03 to     0.25616E-03 ref=     1.0905    
 checkperc> Increasing con cutoff atoms     1    2 from     0.27636E-03 to     0.28153E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     1    8 from     0.28447E-02 to     0.71138E-02 ref=     2.7794    
 checkperc> Increasing con cutoff atoms     2    3 from     0.38317E-02 to     0.42571E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2    8 from     0.42916E-01 to     0.47912E-01 ref=     3.0096    
 checkperc> Increasing con cutoff atoms     3    4 from     0.69797E-02 to     0.69816E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     4   10 from     0.33835E-01 to     0.40417E-01 ref=     3.2477    
 checkperc> Increasing con cutoff atoms     4   11 from     0.42072E-01 to     0.50830E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     6   11 from     0.12970E-01 to     0.16676E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     6   12 from     0.34802E-02 to     0.45974E-02 ref=     2.1346    
 checkperc> Increasing con cutoff atoms     6   13 from     0.38233E-01 to     0.40456E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     6   36 from     0.18155     to     0.19950     ref=     4.7877    
 checkperc> Increasing con cutoff atoms     7   10 from     0.69302E-03 to     0.72287E-03 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     8   11 from     0.30224E-02 to     0.54288E-02 ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   11 from     0.33726E-02 to     0.56611E-02 ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   11 from     0.11456E-03 to     0.25455E-03 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    16   18 from     0.39775E-02 to     0.42238E-02 ref=     1.5411    
 checkperc> Increasing con cutoff atoms    21   23 from     0.39031E-02 to     0.46464E-02 ref=     2.1650    
 checkperc> Increasing con cutoff atoms    23   34 from     0.24395E-01 to     0.25578E-01 ref=     5.1495    
 checkperc> Increasing con cutoff atoms    40   54 from     0.22745E-01 to     0.26741E-01 ref=     3.8532    
 checkperc> Increasing con cutoff atoms    94   98 from     0.83106E-01 to     0.84415E-01 ref=     2.7614    
 checkperc> Increasing con cutoff atoms    95  100 from     0.87053E-02 to     0.10307E-01 ref=     2.4452    
 checkperc> Increasing con cutoff atoms    97  103 from     0.59811E-01 to     0.69649E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   138  142 from     0.23084E-01 to     0.24369E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  143 from     0.49310E-01 to     0.53703E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   138  152 from     0.71925E-01 to     0.74170E-01 ref=     5.5315    
 checkperc> Increasing con cutoff atoms   139  140 from     0.15362E-01 to     0.19574E-01 ref=     1.7459    
 checkperc> Increasing con cutoff atoms   141  142 from     0.24914E-02 to     0.26727E-02 ref=     1.3524    
 checkperc> Increasing con cutoff atoms   141  143 from     0.10717E-01 to     0.11085E-01 ref=     2.1623    
 checkperc> Increasing con cutoff atoms   141  151 from     0.12941E-01 to     0.18048E-01 ref=     3.8934    
 checkperc> Increasing con cutoff atoms   141  152 from     0.14406E-01 to     0.24435E-01 ref=     4.8034    
 checkperc> Increasing con cutoff atoms   141  153 from     0.13814E-01 to     0.17541E-01 ref=     2.6629    
 checkperc> Increasing con cutoff atoms   142  149 from     0.36393E-02 to     0.64715E-02 ref=     4.6466    
 checkperc> Increasing con cutoff atoms   142  150 from     0.44264E-02 to     0.52727E-02 ref=     5.6710    
 checkperc> Increasing con cutoff atoms   142  151 from     0.50028E-02 to     0.12042E-01 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  152 from     0.62984E-02 to     0.15962E-01 ref=     5.6535    
 checkperc> Increasing con cutoff atoms   142  153 from     0.86059E-02 to     0.11827E-01 ref=     3.6466    
 checkperc> Increasing con cutoff atoms   142  155 from     0.40226E-02 to     0.59423E-02 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   143  144 from     0.84599E-02 to     0.10158E-01 ref=     2.1885    
 checkperc> Increasing con cutoff atoms   143  146 from     0.54194E-02 to     0.81893E-02 ref=     3.3161    
 checkperc> Increasing con cutoff atoms   143  147 from     0.83841E-02 to     0.11300E-01 ref=     4.6646    
 checkperc> Increasing con cutoff atoms   143  149 from     0.57539E-02 to     0.11470E-01 ref=     5.7117    
 checkperc> Increasing con cutoff atoms   143  150 from     0.66074E-02 to     0.11765E-01 ref=     6.7214    
 checkperc> Increasing con cutoff atoms   143  151 from     0.67556E-02 to     0.11904E-01 ref=     5.7122    
 checkperc> Increasing con cutoff atoms   143  152 from     0.75915E-02 to     0.16182E-01 ref=     6.7238    
 checkperc> Increasing con cutoff atoms   144  151 from     0.68338E-02 to     0.10245E-01 ref=     4.1402    
 checkperc> Increasing con cutoff atoms   144  152 from     0.70025E-02 to     0.13861E-01 ref=     5.2193    
 checkperc> Increasing con cutoff atoms   144  153 from     0.54777E-02 to     0.64245E-02 ref=     3.5419    
 checkperc> Increasing con cutoff atoms   144  155 from     0.42945E-02 to     0.43901E-02 ref=     2.2177    
 checkperc> Increasing con cutoff atoms   145  153 from     0.11743E-01 to     0.12072E-01 ref=     4.4799    
 checkperc> Increasing con cutoff atoms   145  155 from     0.90778E-02 to     0.95437E-02 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   146  149 from     0.31419E-02 to     0.39263E-02 ref=     2.4225    
 checkperc> Increasing con cutoff atoms   146  151 from     0.54586E-02 to     0.68839E-02 ref=     2.7883    
 checkperc> Increasing con cutoff atoms   146  152 from     0.65307E-02 to     0.93392E-02 ref=     3.8693    
 checkperc> Increasing con cutoff atoms   151  152 from     0.20331E-02 to     0.23542E-02 ref=     1.0810    
 checkperc> Increasing con cutoff atoms   151  153 from     0.16456E-02 to     0.19469E-02 ref=     1.4081    
 checkperc> Increasing con cutoff atoms   151  155 from     0.51105E-02 to     0.91071E-02 ref=     2.4604    
 checkperc> Increasing con cutoff atoms   152  153 from     0.48984E-02 to     0.90773E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   152  155 from     0.48176E-02 to     0.12500E-01 ref=     3.4330    
 checkperc> Increasing con cutoff atoms   153  155 from     0.26714E-02 to     0.36412E-02 ref=     1.4142    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.45405E+06
 decide> The unconnected minima in the chain and their distances are:
     2       47.37     3     4       70.23     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    569 fraction=    0.990000 images=     4 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    594 steps, energy/image=    -428.5902842     RMS=1.057131006     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   50.05     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 525 RMS= 0.0922 Dev= 5.16% S= 60.90 time= 58.87
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=  84.55

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1263 steps. Energy=    -452.8157178       time=      13.81
 Minus side of path:                    1275 steps. Energy=    -452.4219022       time=      14.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8157178 0.57563         -452.2400917 0.18181         -452.4219022  18.719  15.204   3.129  69.679
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    21   34 from     0.28180E-01 to     0.28215E-01 ref=     2.9969    
 checkperc> Increasing con cutoff atoms    22   34 from     0.19177E-01 to     0.19434E-01 ref=     4.2080    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11968E-01 to     0.12275E-01 ref=     2.4249    
 checkperc> Increasing con cutoff atoms    95  100 from     0.10307E-01 to     0.10763E-01 ref=     2.4452    
 checkperc> Increasing con cutoff atoms    95  102 from     0.25606E-01 to     0.27273E-01 ref=     2.5998    
 checkperc> Increasing con cutoff atoms    98  102 from     0.70870E-02 to     0.82208E-02 ref=     2.0327    
 checkperc> Increasing con cutoff atoms   112  113 from     0.42117E-02 to     0.42654E-02 ref=     1.0125    
 checkperc> Increasing con cutoff atoms   112  132 from     0.51573E-01 to     0.51651E-01 ref=     2.5023    
 checkperc> Increasing con cutoff atoms   114  132 from     0.75899E-02 to     0.77277E-02 ref=     1.5466    
 checkperc> Increasing con cutoff atoms   142  150 from     0.52727E-02 to     0.62561E-02 ref=     5.6710    
 checkperc> Increasing con cutoff atoms   149  151 from     0.13732E-02 to     0.14459E-02 ref=     1.4057    
 checkperc> Increasing con cutoff atoms   149  152 from     0.58702E-02 to     0.60796E-02 ref=     2.1558    
 checkperc> Increasing con cutoff atoms   150  151 from     0.49936E-02 to     0.56123E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   150  152 from     0.97206E-02 to     0.10286E-01 ref=     2.4849    
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1185 steps. Energy=    -459.2451243       time=      12.61
 Minus side of path:                    1248 steps. Energy=    -458.9263964       time=      13.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.2451243  3.0353         -456.2098122  2.7166         -458.9263964  16.562  14.040  19.090  11.420
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     1    6 from     0.21063E-02 to     0.22255E-02 ref=     2.1000    
 checkperc> Increasing con cutoff atoms     4    6 from     0.11287E-02 to     0.13355E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms    28   33 from     0.32878E-02 to     0.34424E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    28   34 from     0.50036E-02 to     0.50702E-02 ref=     4.9798    
 checkperc> Increasing con cutoff atoms    29   34 from     0.71560E-02 to     0.72467E-02 ref=     3.4127    
 checkperc> Increasing con cutoff atoms    38   50 from     0.49547E-01 to     0.49650E-01 ref=     2.4798    
 checkperc> Increasing con cutoff atoms    74   79 from     0.10254     to     0.10559     ref=     2.6554    
 checkperc> Increasing con cutoff atoms    89   94 from     0.10853     to     0.10975     ref=     2.7179    
 checkperc> Increasing con cutoff atoms   115  132 from     0.27354E-01 to     0.27373E-01 ref=     2.1265    
 checkperc> Increasing con cutoff atoms   138  139 from     0.15847E-02 to     0.18548E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   138  140 from     0.20796E-02 to     0.23414E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms   140  141 from     0.22719E-01 to     0.24273E-01 ref=     2.1145    
 checkperc> Increasing con cutoff atoms   162  169 from     0.60027E-02 to     0.60992E-02 ref=     1.9597    
 checkperc> Increasing con cutoff atoms     1    6 from     0.22255E-02 to     0.22550E-02 ref=     2.1000    
 checkperc> Increasing con cutoff atoms     4    6 from     0.13355E-02 to     0.13650E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     5    6 from     0.59501E-03 to     0.59649E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    74   79 from     0.10559     to     0.11176     ref=     2.6554    
 checkperc> Increasing con cutoff atoms    89   94 from     0.10975     to     0.12359     ref=     2.7179    
 checkperc> Increasing con cutoff atoms    91   94 from     0.13181E-01 to     0.16045E-01 ref=     2.0845    
 checkperc> Increasing con cutoff atoms    92   94 from     0.12724     to     0.13610     ref=     2.8527    
 checkperc> Increasing con cutoff atoms   108  109 from     0.66917E-02 to     0.67435E-02 ref=     1.7740    
 checkperc> Increasing con cutoff atoms   138  139 from     0.18548E-02 to     0.25249E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   140  141 from     0.24273E-01 to     0.24447E-01 ref=     2.1145    
 checkperc> Increasing con cutoff atoms   161  170 from     0.19726E-01 to     0.19957E-01 ref=     2.1223    
 checkperc> Increasing con cutoff atoms   162  169 from     0.60992E-02 to     0.61916E-02 ref=     1.9597    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     4
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1033 fraction=    0.990000 images=     7 time=       1.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1058 steps, energy/image=    -196.6413956     RMS=10.22212360     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   75.03     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 770 RMS= 0.0254 Dev= 3.94% S= 81.25 time= 125.31
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):        119
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 198.03

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1355 steps. Energy=    -449.6488793       time=      14.27
 Minus side of path:                    1593 steps. Energy=    -453.8100319       time=      18.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6488793 0.41159         -449.2372919  4.5727         -453.8100319  54.017  42.888   1.994 109.349
        Known (#1)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    25   34 from     0.11891E-01 to     0.12236E-01 ref=     5.3670    
 checkperc> Increasing con cutoff atoms    29   31 from     0.10700E-02 to     0.10853E-02 ref=     1.4058    
 checkperc> Increasing con cutoff atoms    91   92 from     0.13137E-02 to     0.13185E-02 ref=     1.0112    
 checkperc> Increasing con cutoff atoms    91   97 from     0.99994E-01 to     0.11156     ref=     2.6946    
 checkperc> Increasing con cutoff atoms    91   98 from     0.24750E-01 to     0.28266E-01 ref=     3.8220    
 checkperc> Increasing con cutoff atoms    94   98 from     0.84415E-01 to     0.10458     ref=     2.7614    
 checkperc> Increasing con cutoff atoms    95  100 from     0.10763E-01 to     0.11012E-01 ref=     2.4452    
 checkperc> Increasing con cutoff atoms    95  101 from     0.76956E-02 to     0.84369E-02 ref=     3.3726    
 checkperc> Increasing con cutoff atoms    97   98 from     0.11289E-01 to     0.12683E-01 ref=     2.1520    
 checkperc> Increasing con cutoff atoms    97  103 from     0.69649E-01 to     0.76973E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   189  193 from     0.49989E-02 to     0.52089E-02 ref=     2.4616    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     86614.    
 decide> The unconnected minima in the chain and their distances are:
     5       44.20     8 
 

 tryconnect> Interpolation for minima 5_F and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    361 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    386 steps, energy/image=    -417.1625545     RMS=1.179458364     images=   6
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   47.56     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 490 RMS= 0.0466 Dev= 4.84% S= 50.38 time= 50.76
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  67.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1451 steps. Energy=    -458.9263964       time=      15.72
 Minus side of path:                    1236 steps. Energy=    -452.8157178       time=      12.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.9263964  6.2244         -452.7019965 0.11372         -452.8157178  39.895  39.284   1.686 129.315
        Known (#7)                                              Known (#5)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1203 steps. Energy=    -455.0655828       time=      12.02
 Minus side of path:                    1228 steps. Energy=    -454.0997864       time=      12.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0655828  3.7855         -451.2800725  2.8197         -454.0997864  11.457   9.942  30.125   7.237
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     1    2 from     0.28153E-03 to     0.51142E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     1    4 from     0.21903E-03 to     0.49001E-03 ref=     1.0091    
 checkperc> Increasing con cutoff atoms     1    6 from     0.22550E-02 to     0.29571E-02 ref=     2.1000    
 checkperc> Increasing con cutoff atoms     2    3 from     0.42571E-02 to     0.49903E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19282E-01 to     0.19341E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms     4    6 from     0.13650E-02 to     0.16685E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     5    6 from     0.59649E-03 to     0.70009E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    16   36 from     0.62312E-02 to     0.62555E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11121E-01 to     0.11315E-01 ref=     2.1200    
 checkperc> Increasing con cutoff atoms    26   27 from     0.88831E-03 to     0.10243E-02 ref=     1.4031    
 checkperc> Increasing con cutoff atoms    97  103 from     0.76973E-01 to     0.78676E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   100  102 from     0.38019E-02 to     0.38185E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   176  182 from     0.10939E-01 to     0.12272E-01 ref=     3.6934    
 checkperc> Increasing con cutoff atoms   189  190 from     0.69854E-03 to     0.78007E-03 ref=     1.0819    
 checkperc> Increasing con cutoff atoms    16   36 from     0.62555E-02 to     0.62569E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11315E-01 to     0.11377E-01 ref=     2.1200    
 checkperc> Increasing con cutoff atoms    97  103 from     0.78676E-01 to     0.80581E-01 ref=     2.7989    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     29226.    
 decide> The unconnected minima in the chain and their distances are:
     6        6.18     3     4       28.60    10    10       17.66     8 
 

 tryconnect> Interpolation for minima 3_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   210
 intlbfgs> Freezing    203 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=    -454.3447481     RMS=.2584512757     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   13.35     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0217 Dev= 0.34% S= 6.19 time= 4.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  20.74

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1112 steps. Energy=    -459.1415310       time=      10.80
 Minus side of path:                    1247 steps. Energy=    -459.2451243       time=      12.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.1415310 0.41947E-04     -459.1414890 0.10364         -459.2451243   6.216   6.177  10.151  21.476
        Known (#3)                                              Known (#6)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 4_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     4 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -441.2775100     RMS=.9901932856     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   38.97     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 385 RMS= 0.1440 Dev= 1.16% S= 30.86 time= 31.34
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  46.93

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1203 steps. Energy=    -458.0160835       time=      12.03
 Minus side of path:                    1224 steps. Energy=    -458.9263964       time=      12.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.0160835  2.8739         -455.1421656  3.7842         -458.9263964  11.559   9.984  29.471   7.397
        *NEW* (Placed in 11)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    89   94 from     0.12359     to     0.12366     ref=     2.7179    
 checkperc> Increasing con cutoff atoms   108  109 from     0.67435E-02 to     0.67506E-02 ref=     1.7740    
 checkperc> Increasing con cutoff atoms   138  139 from     0.25249E-02 to     0.26135E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms   140  141 from     0.24447E-01 to     0.24655E-01 ref=     2.1145    
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 8_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=   113
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -445.6514696     RMS=1.662501417     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   23.73     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.0248 Dev= 0.19% S= 17.73 time= 12.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  31.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1219 steps. Energy=    -453.9920154       time=      12.24
 Minus side of path:                    1213 steps. Energy=    -454.0997864       time=      12.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9920154 0.49951E-01     -453.9420643 0.15772         -454.0997864  11.089  10.813   2.601  83.801
        *NEW* (Placed in 12)                                    Known (#10)
 checkperc> Increasing con cutoff atoms     3    6 from     0.19341E-01 to     0.19793E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms    16   36 from     0.62569E-02 to     0.63669E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms    91   92 from     0.13185E-02 to     0.13320E-02 ref=     1.0112    
 checkperc> Increasing con cutoff atoms    91   97 from     0.11156     to     0.11958     ref=     2.6946    
 checkperc> Increasing con cutoff atoms    94   98 from     0.10458     to     0.10898     ref=     2.7614    
 checkperc> Increasing con cutoff atoms    95  100 from     0.11012E-01 to     0.11245E-01 ref=     2.4452    
 checkperc> Increasing con cutoff atoms   134  138 from     0.29900E-01 to     0.31062E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms   189  193 from     0.52089E-02 to     0.53454E-02 ref=     2.4616    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     31629.    
 decide> The unconnected minima in the chain and their distances are:
     5       31.29     9    12        9.66     8 
 

 tryconnect> Interpolation for minima 5_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=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    182 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    207 steps, energy/image=    -443.8807141     RMS=.8406823850     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   40.77     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 420 RMS= 0.0301 Dev= 2.14% S= 32.28 time= 37.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.24
 isnewts> transition state is the same as number        5 energy=     -452.7019964553
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1446 steps. Energy=    -458.9263964       time=      15.64
 Minus side of path:                    1239 steps. Energy=    -452.8157178       time=      12.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.9263964  6.2244         -452.7019965 0.11372         -452.8157178  39.895  39.284   1.686 129.267
        Known (#7)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 8_S 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=   200
 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=    -449.3212698     RMS=.7990671626E-01 images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   10.26     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.0278 Dev= 0.20% S= 9.67 time= 2.35
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  20.38

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1206 steps. Energy=    -453.9920154       time=      12.08
 Minus side of path:                    1097 steps. Energy=    -453.8100319       time=      10.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9920154 0.18275         -453.8092673 0.76460E-03     -453.8100319   9.677   9.664   1.986 109.783
        Known (#12)                                             Known (#8)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     30951.    
 decide> The unconnected minima in the chain and their distances are:
     4       31.37     9 
 

 tryconnect> Interpolation for minima 4_F and 9_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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    251 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    276 steps, energy/image=    -345.9950562     RMS=10.13654317     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   39.26     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0503 Dev= 1.42% S= 34.96 time= 31.34
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  38.20

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1257 steps. Energy=    -456.0632801       time=      12.79
 Minus side of path:                    1692 steps. Energy=    -458.9263964       time=      19.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0632801  2.9305         -453.1327687  5.7936         -458.9263964  31.955  23.436   3.066  71.104
        Known (#4)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     34564.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.54    10 
 

 tryconnect> Interpolation for minima 5_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    211 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    236 steps, energy/image=    -442.4011265     RMS=.4914620690     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   38.69     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 385 RMS= 0.0896 Dev= 5.14% S= 38.22 time= 31.35
 Following    2 images are candidates for TS:    2    8  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  52.65
 isnewts> transition state is the same as number        5 energy=     -452.7019964555
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        6 energy=     -451.2800724619
 tryconnect> Try the path again for ts      2 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:                    1208 steps. Energy=    -455.0655828       time=      12.09
 Minus side of path:                    1221 steps. Energy=    -454.0997864       time=      12.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0655828  3.7855         -451.2800725  2.8197         -454.0997864  11.457   9.941  30.111   7.240
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     40241.    
 decide> The unconnected minima in the chain and their distances are:
     4       34.23    12 
 

 tryconnect> Interpolation for minima 4_F and 12_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    292 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    317 steps, energy/image=    -443.3059179     RMS=.6649698611     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      4    12 dist=   40.68     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 420 RMS= 0.0671 Dev= 4.24% S= 38.33 time= 37.30
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  35.55

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1274 steps. Energy=    -456.0632801       time=      13.03
 Minus side of path:                    1239 steps. Energy=    -455.2990070       time=      12.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0632801  4.0025         -452.0607559  3.2383         -455.2990070  12.231  10.404  29.865   7.300
        Known (#4)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     3    4 from     0.69816E-02 to     0.69861E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     6   13 from     0.40456E-01 to     0.40668E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     6   36 from     0.19950     to     0.20013     ref=     4.7877    
 checkperc> Increasing con cutoff atoms    16   18 from     0.42238E-02 to     0.42302E-02 ref=     1.5411    
 checkperc> Increasing con cutoff atoms    40   54 from     0.26741E-01 to     0.26799E-01 ref=     3.8532    
 checkperc> Increasing con cutoff atoms   114  133 from     0.17241E-01 to     0.17390E-01 ref=     2.4247    
 checkperc> Increasing con cutoff atoms   138  142 from     0.24369E-01 to     0.24552E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  143 from     0.53703E-01 to     0.53924E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   138  152 from     0.74170E-01 to     0.74176E-01 ref=     5.5315    
 checkperc> Increasing con cutoff atoms   141  142 from     0.26727E-02 to     0.26982E-02 ref=     1.3524    
 checkperc> Increasing con cutoff atoms   141  143 from     0.11085E-01 to     0.11110E-01 ref=     2.1623    
 checkperc> Increasing con cutoff atoms   141  151 from     0.18048E-01 to     0.18106E-01 ref=     3.8934    
 checkperc> Increasing con cutoff atoms   141  152 from     0.24435E-01 to     0.24496E-01 ref=     4.8034    
 checkperc> Increasing con cutoff atoms   141  153 from     0.17541E-01 to     0.17593E-01 ref=     2.6629    
 checkperc> Increasing con cutoff atoms   142  149 from     0.64715E-02 to     0.65449E-02 ref=     4.6466    
 checkperc> Increasing con cutoff atoms   142  151 from     0.12042E-01 to     0.12173E-01 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  152 from     0.15962E-01 to     0.16099E-01 ref=     5.6535    
 checkperc> Increasing con cutoff atoms   142  153 from     0.11827E-01 to     0.11924E-01 ref=     3.6466    
 checkperc> Increasing con cutoff atoms   142  155 from     0.59423E-02 to     0.60374E-02 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   143  144 from     0.10158E-01 to     0.10200E-01 ref=     2.1885    
 checkperc> Increasing con cutoff atoms   143  146 from     0.81893E-02 to     0.82517E-02 ref=     3.3161    
 checkperc> Increasing con cutoff atoms   143  147 from     0.11300E-01 to     0.11363E-01 ref=     4.6646    
 checkperc> Increasing con cutoff atoms   143  149 from     0.11470E-01 to     0.11528E-01 ref=     5.7117    
 checkperc> Increasing con cutoff atoms   143  150 from     0.11765E-01 to     0.11788E-01 ref=     6.7214    
 checkperc> Increasing con cutoff atoms   143  151 from     0.11904E-01 to     0.12009E-01 ref=     5.7122    
 checkperc> Increasing con cutoff atoms   143  152 from     0.16182E-01 to     0.16285E-01 ref=     6.7238    
 checkperc> Increasing con cutoff atoms   144  151 from     0.10245E-01 to     0.10360E-01 ref=     4.1402    
 checkperc> Increasing con cutoff atoms   144  152 from     0.13861E-01 to     0.14002E-01 ref=     5.2193    
 checkperc> Increasing con cutoff atoms   144  153 from     0.64245E-02 to     0.64840E-02 ref=     3.5419    
 checkperc> Increasing con cutoff atoms   144  155 from     0.43901E-02 to     0.44281E-02 ref=     2.2177    
 checkperc> Increasing con cutoff atoms   145  153 from     0.12072E-01 to     0.12129E-01 ref=     4.4799    
 checkperc> Increasing con cutoff atoms   145  155 from     0.95437E-02 to     0.95779E-02 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   146  149 from     0.39263E-02 to     0.39538E-02 ref=     2.4225    
 checkperc> Increasing con cutoff atoms   146  151 from     0.68839E-02 to     0.69675E-02 ref=     2.7883    
 checkperc> Increasing con cutoff atoms   146  152 from     0.93392E-02 to     0.94546E-02 ref=     3.8693    
 checkperc> Increasing con cutoff atoms   151  152 from     0.23542E-02 to     0.23854E-02 ref=     1.0810    
 checkperc> Increasing con cutoff atoms   151  153 from     0.19469E-02 to     0.19562E-02 ref=     1.4081    
 checkperc> Increasing con cutoff atoms   151  155 from     0.91071E-02 to     0.91449E-02 ref=     2.4604    
 checkperc> Increasing con cutoff atoms   152  153 from     0.90773E-02 to     0.90946E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   152  155 from     0.12500E-01 to     0.12549E-01 ref=     3.4330    
 checkperc> Increasing con cutoff atoms   153  155 from     0.36412E-02 to     0.36520E-02 ref=     1.4142    
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     28693.    
 decide> The unconnected minima in the chain and their distances are:
    13       30.58    10 
 

 tryconnect> Interpolation for minima 10_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    254 fraction=    0.990000 images=     4 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    279 steps, energy/image=    -441.5569793     RMS=.5346228987     images=   5
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   37.30     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 385 RMS= 0.0622 Dev= 2.36% S= 34.22 time= 31.34
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  33.89

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1223 steps. Energy=    -455.2990070       time=      12.33
 Minus side of path:                    1551 steps. Energy=    -458.0160835       time=      17.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2990070  3.2855         -452.0134980  6.0026         -458.0160835  29.097  21.905   2.048 106.459
        Known (#13)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     33602.    
 decide> The unconnected minima in the chain and their distances are:
    13       32.23     9 
 

 tryconnect> Interpolation for minima 9_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    636 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    661 steps, energy/image=    -438.7169111     RMS=.4765053553     images=   5
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      9    13 dist=   40.57     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 420 RMS= 0.0445 Dev= 5.21% S= 43.47 time= 37.29
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=  67.31

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1219 steps. Energy=    -458.6272670       time=      12.25
 Minus side of path:                    1234 steps. Energy=    -458.9263964       time=      12.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.6272670  4.5679         -454.0594093  4.8670         -458.9263964  17.875  14.592  18.677  11.672
        *NEW* (Placed in 14)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    28   33 from     0.34424E-02 to     0.34572E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    28   34 from     0.50702E-02 to     0.50801E-02 ref=     4.9798    
 checkperc> Increasing con cutoff atoms    38   50 from     0.49650E-01 to     0.49823E-01 ref=     2.4798    
 checkperc> Increasing con cutoff atoms   100  102 from     0.38185E-02 to     0.38560E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   108  109 from     0.67506E-02 to     0.69128E-02 ref=     1.7740    
 checkperc> Increasing con cutoff atoms   162  169 from     0.61916E-02 to     0.62850E-02 ref=     1.9597    
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1228 steps. Energy=    -455.2990070       time=      12.39
 Minus side of path:                    1203 steps. Energy=    -455.2676799       time=      12.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2990070  4.7623         -450.5367269  4.7310         -455.2676799  14.454  12.801  18.362  11.872
        Known (#13)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms     1    8 from     0.71138E-02 to     0.84660E-02 ref=     2.7794    
 checkperc> Increasing con cutoff atoms     2    8 from     0.47912E-01 to     0.49740E-01 ref=     3.0096    
 checkperc> Increasing con cutoff atoms     4   10 from     0.40417E-01 to     0.42872E-01 ref=     3.2477    
 checkperc> Increasing con cutoff atoms     4   11 from     0.50830E-01 to     0.52898E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     6   10 from     0.12973E-01 to     0.14125E-01 ref=     2.6473    
 checkperc> Increasing con cutoff atoms     6   11 from     0.16676E-01 to     0.18507E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     7   10 from     0.72287E-03 to     0.72898E-03 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     8   11 from     0.54288E-02 to     0.57271E-02 ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   11 from     0.56611E-02 to     0.58715E-02 ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   11 from     0.25455E-03 to     0.28207E-03 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    21   23 from     0.46464E-02 to     0.48787E-02 ref=     2.1650    
 checkperc> Increasing con cutoff atoms    23   34 from     0.25578E-01 to     0.25696E-01 ref=     5.1495    
 checkperc> Increasing con cutoff atoms   112  116 from     0.37142E-01 to     0.41932E-01 ref=     2.4455    
 checkperc> Increasing con cutoff atoms   139  140 from     0.19574E-01 to     0.21028E-01 ref=     1.7459    
 checkperc> Increasing con cutoff atoms   144  153 from     0.64840E-02 to     0.65404E-02 ref=     3.5419    
 checkperc> Increasing con cutoff atoms   151  153 from     0.19562E-02 to     0.19900E-02 ref=     1.4081    
 checkperc> Increasing con cutoff atoms   152  153 from     0.90946E-02 to     0.91644E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   153  155 from     0.36520E-02 to     0.38434E-02 ref=     1.4142    
 checkperc> Increasing con cutoff atoms   172  173 from     0.29234E-02 to     0.30220E-02 ref=     1.0091    
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     23596.    
 decide> The unconnected minima in the chain and their distances are:
    15       28.65     9 
 

 tryconnect> Interpolation for minima 9_S and 15_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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    251 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    276 steps, energy/image=    -428.3480407     RMS=1.483640217     images=   4
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   32.55     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0803 Dev= 3.43% S= 32.23 time= 21.00
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         85
 DNEB run yielded 2 true transition state(s) time=  86.40

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    2014 steps. Energy=    -458.9263964       time=      25.76
 Minus side of path:                    1194 steps. Energy=    -455.0655828       time=      11.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.9263964  4.1028         -454.8236453 0.24194         -455.0655828  39.520  36.177   1.627 133.999
        Known (#7)                                              Known (#9)

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1235 steps. Energy=    -455.3446661       time=      12.48
 Minus side of path:                    1286 steps. Energy=    -455.2676799       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3446661 0.59536         -454.7493073 0.51837         -455.2676799  28.827  27.153   2.079 104.868
        *NEW* (Placed in 16)                                    Known (#15)
 checkperc> Increasing con cutoff atoms     1    2 from     0.51142E-03 to     0.55787E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     1    4 from     0.49001E-03 to     0.52165E-03 ref=     1.0091    
 checkperc> Increasing con cutoff atoms     1    6 from     0.29571E-02 to     0.30585E-02 ref=     2.1000    
 checkperc> Increasing con cutoff atoms     2    3 from     0.49903E-02 to     0.52213E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     4    6 from     0.16685E-02 to     0.17630E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     5    6 from     0.70009E-03 to     0.72197E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   100  102 from     0.38560E-02 to     0.39631E-02 ref=     1.0119    
 checkperc> Increasing con cutoff atoms   112  116 from     0.41932E-01 to     0.41971E-01 ref=     2.4455    
 checkperc> Increasing con cutoff atoms   134  138 from     0.31062E-01 to     0.31561E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms   187  188 from     0.12342E-02 to     0.12768E-02 ref=     1.0817    
 checkperc> Increasing con cutoff atoms   189  190 from     0.78007E-03 to     0.80193E-03 ref=     1.0819    
 Unconnected minimum 16 found its way to F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -449.6488793 0.41159        -449.2372919  4.5727        -453.8100319  54.017  42.888   1.994 109.349
  11     -453.8100319 0.76460E-03    -453.8092673 0.18275        -453.9920154   9.677   9.664   1.986 109.783
   9     -453.9920154 0.49951E-01    -453.9420643 0.15772        -454.0997864  11.089  10.813   2.601  83.801
   6     -454.0997864  2.8197        -451.2800725  3.7855        -455.0655828  11.457   9.942  30.125   7.237
  18     -455.0655828 0.24194        -454.8236453  4.1028        -458.9263964  39.520  36.177   1.627 133.999
   5     -458.9263964  6.2244        -452.7019965 0.11372        -452.8157178  39.895  39.284   1.686 129.315
   2     -452.8157178 0.57563        -452.2400917 0.18181        -452.4219022  18.719  15.204   3.129  69.679

 Number of TS in the path       =      7
 Number of cycles               =     11

 Elapsed time=                              2149.81
 OPTIM> # of energy calls=                         30 time=           0.22 %=  0.0
 OPTIM> # of energy+gradient calls=            166856 time=        1228.01 %= 57.1
 OPTIM> # of energy+gradient+Hessian calls=      1475 time=         410.71 %= 19.1
