
 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 22:15:05
  [-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=    -453.0685383     RMS force=    0.9502767284E-06
 OPTIM> Final energy  =    -454.0602536     RMS force=    0.9990932197E-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

 checkperc> Increasing con cutoff atoms    93   94 from     0.17933E-02 to     0.23689E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    93  103 from     0.64616E-02 to     0.67326E-02 ref=     1.5486    
 checkperc> Increasing con cutoff atoms   138  146 from     0.17218E-01 to     0.17555E-01 ref=     3.8234    
 checkperc> Increasing con cutoff atoms   143  144 from     0.67316E-02 to     0.67356E-02 ref=     2.1880    
 checkperc> Increasing con cutoff atoms   146  148 from     0.47484E-02 to     0.49002E-02 ref=     2.1568    
 checkperc> Increasing con cutoff atoms   160  170 from     0.83116E-02 to     0.12445E-01 ref=     1.5311    
 checkperc> Increasing con cutoff atoms   163  170 from     0.11371     to     0.11888     ref=     2.7293    
 checkperc> Increasing con cutoff atoms   171  172 from     0.12775E-01 to     0.15434E-01 ref=     2.2568    
 checkperc> Increasing con cutoff atoms   171  173 from     0.82345E-02 to     0.15174E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   173  174 from     0.12721E-01 to     0.20352E-01 ref=     2.1271    
 checkperc> Increasing con cutoff atoms   216  217 from     0.98161E-03 to     0.99013E-03 ref=     1.2533    
 initialise> Interpolation metric value for minima 1 and 2 is      102.5297430    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.16771E+06
 decide> The unconnected minima in the chain and their distances are:
     2       55.04     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=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    718 fraction=    0.990000 images=     6 time=       1.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    743 steps, energy/image=    -417.3827414     RMS=.6400297950     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   67.83     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 700 RMS= 0.0438 Dev= 5.88% S= 69.75 time= 105.60
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  57.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1825 steps. Energy=    -459.6505365       time=      25.83
 Minus side of path:                    1217 steps. Energy=    -447.5540480       time=      12.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6505365  12.218         -447.4327479 0.12130         -447.5540480  42.332  36.573   2.335  93.381
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    8 from     0.55836E-01 to     0.65007E-01 ref=     2.7298    
 checkperc> Increasing con cutoff atoms     1   12 from     0.72996E-02 to     0.80262E-02 ref=     2.4931    
 checkperc> Increasing con cutoff atoms     3    8 from     0.64150E-01 to     0.73184E-01 ref=     3.6715    
 checkperc> Increasing con cutoff atoms     4   12 from     0.76126E-02 to     0.78041E-02 ref=     3.3642    
 checkperc> Increasing con cutoff atoms     5    7 from     0.19374E-02 to     0.21575E-02 ref=     1.5360    
 checkperc> Increasing con cutoff atoms     5   14 from     0.16452E-01 to     0.20713E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms     5   15 from     0.44900E-01 to     0.49394E-01 ref=     2.5806    
 checkperc> Increasing con cutoff atoms     6    7 from     0.69386E-02 to     0.70810E-02 ref=     2.1294    
 checkperc> Increasing con cutoff atoms     7    9 from     0.23845E-03 to     0.66192E-03 ref=     1.0920    
 checkperc> Increasing con cutoff atoms     9   12 from     0.15524E-01 to     0.35082E-01 ref=     2.7388    
 checkperc> Increasing con cutoff atoms    12   14 from     0.25127E-02 to     0.33921E-02 ref=     1.3411    
 checkperc> Increasing con cutoff atoms    12   15 from     0.12074E-01 to     0.12568E-01 ref=     2.0277    
 checkperc> Increasing con cutoff atoms    13   15 from     0.37592E-02 to     0.40618E-02 ref=     3.1433    
 checkperc> Increasing con cutoff atoms    16   18 from     0.42975E-02 to     0.45755E-02 ref=     1.5409    
 checkperc> Increasing con cutoff atoms    16   20 from     0.13640E-01 to     0.14126E-01 ref=     2.1508    
 checkperc> Increasing con cutoff atoms    50   51 from     0.23503E-02 to     0.32942E-02 ref=     1.2317    
 checkperc> Increasing con cutoff atoms    54   74 from     0.52104E-02 to     0.52415E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14019E-01 to     0.22622E-01 ref=     2.4620    
 checkperc> Increasing con cutoff atoms    54   77 from     0.30507E-01 to     0.40770E-01 ref=     2.5670    
 checkperc> Increasing con cutoff atoms    54   79 from     0.54540E-01 to     0.56451E-01 ref=     4.1678    
 checkperc> Increasing con cutoff atoms    55   76 from     0.14433     to     0.15971     ref=     2.6292    
 checkperc> Increasing con cutoff atoms    55   78 from     0.12372     to     0.14645     ref=     4.0693    
 checkperc> Increasing con cutoff atoms    58   59 from     0.88861E-02 to     0.92687E-02 ref=     2.1155    
 checkperc> Increasing con cutoff atoms    60   67 from     0.12916E-02 to     0.18530E-02 ref=     4.6475    
 checkperc> Increasing con cutoff atoms    60   68 from     0.23756E-02 to     0.25608E-02 ref=     5.6714    
 checkperc> Increasing con cutoff atoms    61   67 from     0.20209E-02 to     0.22605E-02 ref=     5.7140    
 checkperc> Increasing con cutoff atoms    65   66 from     0.10858E-03 to     0.14617E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    65   67 from     0.95549E-03 to     0.10248E-02 ref=     1.4044    
 checkperc> Increasing con cutoff atoms    74   76 from     0.16946E-02 to     0.18574E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    74   77 from     0.67716E-02 to     0.70808E-02 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    74   78 from     0.22627E-01 to     0.27755E-01 ref=     2.4911    
 checkperc> Increasing con cutoff atoms    75   76 from     0.83740E-02 to     0.96189E-02 ref=     2.2495    
 checkperc> Increasing con cutoff atoms    75   78 from     0.54507E-01 to     0.70869E-01 ref=     2.8394    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12561E-01 to     0.13040E-01 ref=     2.0951    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.38865E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    77   78 from     0.15455E-01 to     0.17916E-01 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    83   86 from     0.53969E-02 to     0.64978E-02 ref=     1.5371    
 checkperc> Increasing con cutoff atoms    83   87 from     0.16117E-01 to     0.22390E-01 ref=     2.4147    
 checkperc> Increasing con cutoff atoms    84   85 from     0.10146E-01 to     0.10846E-01 ref=     1.7631    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15176E-01 to     0.22066E-01 ref=     2.1559    
 checkperc> Increasing con cutoff atoms    86   87 from     0.26197E-02 to     0.40259E-02 ref=     1.2528    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11668E-01 to     0.11742E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    93  106 from     0.34818E-01 to     0.39597E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms   103  106 from     0.96624E-02 to     0.10983E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   134  135 from     0.60248E-02 to     0.60756E-02 ref=     1.0132    
 checkperc> Increasing con cutoff atoms   134  137 from     0.16818E-01 to     0.24253E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   136  139 from     0.17341E-01 to     0.21867E-01 ref=     2.1573    
 checkperc> Increasing con cutoff atoms   136  160 from     0.33713E-01 to     0.44596E-01 ref=     3.8802    
 checkperc> Increasing con cutoff atoms   158  162 from     0.45238E-01 to     0.45290E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   162  165 from     0.43420E-02 to     0.57476E-02 ref=     2.1684    
 checkperc> Increasing con cutoff atoms   179  182 from     0.35284E-02 to     0.49729E-02 ref=     2.2381    
 checkperc> Increasing con cutoff atoms   179  186 from     0.36157E-02 to     0.78367E-02 ref=     4.5048    
 checkperc> Increasing con cutoff atoms   182  183 from     0.27373E-02 to     0.32020E-02 ref=     1.0161    
 checkperc> Increasing con cutoff atoms   184  185 from     0.68331E-03 to     0.14311E-02 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   184  186 from     0.24566E-02 to     0.46352E-02 ref=     2.1599    
 checkperc> Increasing con cutoff atoms   185  186 from     0.62679E-03 to     0.15635E-02 ref=     1.0807    
 checkperc> Increasing con cutoff atoms   186  193 from     0.41539E-02 to     0.54219E-02 ref=     3.4572    
 checkperc> Increasing con cutoff atoms   196  197 from     0.11629E-02 to     0.22505E-02 ref=     1.0116    
 checkperc> Increasing con cutoff atoms   197  198 from     0.97258E-02 to     0.21398E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms   198  200 from     0.37218E-02 to     0.47410E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms   206  207 from     0.29134E-02 to     0.29169E-02 ref=     1.0889    
 checkperc> Increasing con cutoff atoms     2    7 from     0.19393E-01 to     0.22093E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     2   12 from     0.33735E-01 to     0.34731E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3   12 from     0.26794E-01 to     0.29248E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14867E-01 to     0.18072E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms     4    7 from     0.37467E-01 to     0.38969E-01 ref=     2.6633    
 checkperc> Increasing con cutoff atoms     5    8 from     0.42488E-02 to     0.42499E-02 ref=     2.1661    
 checkperc> Increasing con cutoff atoms    57   58 from     0.35460E-02 to     0.36277E-02 ref=     1.7538    
 checkperc> Increasing con cutoff atoms    69   70 from     0.41170E-03 to     0.66943E-03 ref=     1.0821    
 checkperc> Increasing con cutoff atoms    69   71 from     0.30700E-03 to     0.46082E-03 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    70   71 from     0.72281E-03 to     0.13075E-02 ref=     2.1603    
 checkperc> Increasing con cutoff atoms    70   73 from     0.41464E-02 to     0.44902E-02 ref=     3.4357    
 checkperc> Increasing con cutoff atoms    74   77 from     0.70808E-02 to     0.99713E-02 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    78   80 from     0.55074E-02 to     0.62662E-02 ref=     1.5425    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11742E-01 to     0.12199E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    93  106 from     0.39597E-01 to     0.41230E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms   103  106 from     0.10983E-01 to     0.12613E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   136  137 from     0.26154E-02 to     0.26632E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms   142  153 from     0.58070E-02 to     0.62015E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   142  154 from     0.17192E-01 to     0.17456E-01 ref=     4.2001    
 checkperc> Increasing con cutoff atoms   143  144 from     0.67356E-02 to     0.68521E-02 ref=     2.1880    
 checkperc> Increasing con cutoff atoms   143  154 from     0.23149E-01 to     0.27498E-01 ref=     5.1426    
 checkperc> Increasing con cutoff atoms   153  155 from     0.18301E-02 to     0.24945E-02 ref=     1.4137    
 checkperc> Increasing con cutoff atoms   158  162 from     0.45290E-01 to     0.48909E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   174  198 from     0.21079E-01 to     0.21820E-01 ref=     3.8832    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.14798E+06
 decide> The unconnected minima in the chain and their distances are:
     2       23.37     4     4       51.27     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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    190 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    215 steps, energy/image=    -440.4730455     RMS=.9972981491     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   28.81     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.0746 Dev= 1.90% S= 24.13 time= 16.65
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  33.30

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1133 steps. Energy=    -447.5540480       time=      12.63
 Minus side of path:                    1385 steps. Energy=    -453.6863785       time=      17.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5540480 0.11208E-02     -447.5529272  6.1335         -453.6863785  32.819  32.569   1.909 114.166
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     5    7 from     0.21575E-02 to     0.25817E-02 ref=     1.5360    
 checkperc> Increasing con cutoff atoms     5    9 from     0.59700E-02 to     0.67258E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms     5   14 from     0.20713E-01 to     0.23740E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms     5   15 from     0.49394E-01 to     0.51965E-01 ref=     2.5806    
 checkperc> Increasing con cutoff atoms     6    7 from     0.70810E-02 to     0.85182E-02 ref=     2.1294    
 checkperc> Increasing con cutoff atoms     8    9 from     0.29288E-02 to     0.33395E-02 ref=     1.7740    
 checkperc> Increasing con cutoff atoms    12   14 from     0.33921E-02 to     0.40412E-02 ref=     1.3411    
 checkperc> Increasing con cutoff atoms    36   37 from     0.12265E-02 to     0.20367E-02 ref=     1.2360    
 checkperc> Increasing con cutoff atoms    37   38 from     0.76784E-02 to     0.83054E-02 ref=     2.2620    
 checkperc> Increasing con cutoff atoms    42   47 from     0.41133E-02 to     0.68246E-02 ref=     2.1681    
 checkperc> Increasing con cutoff atoms    44   46 from     0.19209E-03 to     0.21443E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    44   47 from     0.46755E-03 to     0.89494E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    50   52 from     0.29445E-02 to     0.34271E-02 ref=     1.3367    
 checkperc> Increasing con cutoff atoms    93  106 from     0.41230E-01 to     0.44357E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms   103  106 from     0.12613E-01 to     0.13402E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   103  107 from     0.15332E-01 to     0.16390E-01 ref=     2.4976    
 checkperc> Increasing con cutoff atoms   134  135 from     0.60756E-02 to     0.76533E-02 ref=     1.0132    
 checkperc> Increasing con cutoff atoms   134  137 from     0.24253E-01 to     0.31237E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   136  139 from     0.21867E-01 to     0.25064E-01 ref=     2.1573    
 checkperc> Increasing con cutoff atoms   137  138 from     0.18445E-01 to     0.19677E-01 ref=     2.1371    
 checkperc> Increasing con cutoff atoms   141  144 from     0.42522E-02 to     0.48188E-02 ref=     2.2370    
 checkperc> Increasing con cutoff atoms   142  151 from     0.35066E-02 to     0.41735E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  153 from     0.62015E-02 to     0.67843E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   143  146 from     0.55178E-02 to     0.59718E-02 ref=     3.3156    
 checkperc> Increasing con cutoff atoms   143  151 from     0.61612E-02 to     0.67885E-02 ref=     5.7121    
 checkperc> Increasing con cutoff atoms   143  152 from     0.77735E-02 to     0.90493E-02 ref=     6.7249    
 checkperc> Increasing con cutoff atoms   145  154 from     0.11520E-01 to     0.11753E-01 ref=     5.3613    
 checkperc> Increasing con cutoff atoms   158  162 from     0.48909E-01 to     0.50434E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   160  161 from     0.89706E-03 to     0.98277E-03 ref=     1.0905    
 checkperc> Increasing con cutoff atoms   167  168 from     0.10476E-01 to     0.11057E-01 ref=     3.3288    
 checkperc> Increasing con cutoff atoms   170  172 from     0.37287E-02 to     0.37912E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms   174  194 from     0.63182E-02 to     0.66274E-02 ref=     1.5453    
 checkperc> Increasing con cutoff atoms   194  195 from     0.21219E-02 to     0.26184E-02 ref=     1.2354    
 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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    559 fraction=    0.990000 images=     5 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    584 steps, energy/image=    -429.8573822     RMS=.8959403494     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   53.71     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.1830111189    
 Double-ended search iterations= 560 RMS= 0.0819 Dev= 6.08% S= 65.17 time= 66.63
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):        148
 DNEB run yielded 2 true transition state(s) time= 166.82

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1966 steps. Energy=    -460.4471001       time=      26.04
 Minus side of path:                    1384 steps. Energy=    -453.9984922       time=      14.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.4471001  8.1012         -452.3459489  1.6525         -453.9984922  91.556  79.671   2.492  87.469
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     3    6 from     0.19686E-01 to     0.19877E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms    56   57 from     0.73814E-03 to     0.11283E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    62   71 from     0.15035E-02 to     0.20570E-02 ref=     3.5435    
 checkperc> Increasing con cutoff atoms    62   72 from     0.61252E-02 to     0.74748E-02 ref=     4.3826    
 checkperc> Increasing con cutoff atoms    63   72 from     0.50132E-02 to     0.63575E-02 ref=     5.3618    
 checkperc> Increasing con cutoff atoms    64   72 from     0.24138E-02 to     0.43059E-02 ref=     3.4066    
 checkperc> Increasing con cutoff atoms    65   66 from     0.14617E-03 to     0.21286E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    67   71 from     0.63693E-03 to     0.81845E-03 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17041E-02 to     0.18905E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    72   73 from     0.39601E-02 to     0.59177E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    76   77 from     0.22231E-02 to     0.23139E-02 ref=     1.0122    
 checkperc> Increasing con cutoff atoms    76   78 from     0.31434E-02 to     0.51804E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    78   81 from     0.10242E-01 to     0.10447E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    78   94 from     0.10598     to     0.10634     ref=     4.1399    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83640E-02 to     0.94115E-02 ref=     2.1594    
 checkperc> Increasing con cutoff atoms    89   94 from     0.84345E-01 to     0.10414     ref=     2.7043    
 checkperc> Increasing con cutoff atoms   110  114 from     0.23041E-01 to     0.24118E-01 ref=     2.4958    
 checkperc> Increasing con cutoff atoms   113  114 from     0.16835E-01 to     0.21285E-01 ref=     2.1345    
 checkperc> Increasing con cutoff atoms   160  161 from     0.98277E-03 to     0.28384E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms     2   12 from     0.34731E-01 to     0.35007E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.45241E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19877E-01 to     0.20767E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.72729E-02 to     0.76526E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12576E-01 to     0.13567E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    93  103 from     0.67326E-02 to     0.69110E-02 ref=     1.5486    
 checkperc> Increasing con cutoff atoms   146  148 from     0.49002E-02 to     0.49428E-02 ref=     2.1568    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1623 steps. Energy=    -460.0130763       time=      18.59
 Minus side of path:                    1226 steps. Energy=    -453.4916410       time=      12.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.0130763  7.3680         -452.6450553 0.84659         -453.4916410  32.754  28.080   1.864 116.963
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    14   15 from     0.35264E-02 to     0.35915E-02 ref=     1.0147    
 checkperc> Increasing con cutoff atoms    42   44 from     0.12400E-02 to     0.18608E-02 ref=     1.5317    
 checkperc> Increasing con cutoff atoms    44   46 from     0.21443E-03 to     0.31037E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    46   47 from     0.26254E-02 to     0.27274E-02 ref=     1.7770    
 checkperc> Increasing con cutoff atoms    50   55 from     0.84502E-01 to     0.93389E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    62   72 from     0.74748E-02 to     0.82760E-02 ref=     4.3826    
 checkperc> Increasing con cutoff atoms    63   72 from     0.63575E-02 to     0.72678E-02 ref=     5.3618    
 checkperc> Increasing con cutoff atoms    64   68 from     0.12090E-02 to     0.12382E-02 ref=     3.4058    
 checkperc> Increasing con cutoff atoms    64   72 from     0.43059E-02 to     0.59936E-02 ref=     3.4066    
 checkperc> Increasing con cutoff atoms    67   68 from     0.21024E-03 to     0.59684E-03 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    67   71 from     0.81845E-03 to     0.16922E-02 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    68   71 from     0.96803E-03 to     0.10595E-02 ref=     3.4243    
 checkperc> Increasing con cutoff atoms    71   72 from     0.21419E-02 to     0.28643E-02 ref=     1.0793    
 checkperc> Increasing con cutoff atoms    72   73 from     0.59177E-02 to     0.71272E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    89   94 from     0.10414     to     0.10977     ref=     2.7043    
 checkperc> Increasing con cutoff atoms    92   94 from     0.10144     to     0.11235     ref=     2.8690    
 checkperc> Increasing con cutoff atoms   116  117 from     0.10843E-02 to     0.26432E-02 ref=     1.0916    
 checkperc> Increasing con cutoff atoms   142  143 from     0.23123E-02 to     0.29249E-02 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    45   47 from     0.23345E-02 to     0.30160E-02 ref=     1.7767    
 checkperc> Increasing con cutoff atoms    54   79 from     0.56451E-01 to     0.69619E-01 ref=     4.1678    
 checkperc> Increasing con cutoff atoms    60   69 from     0.27300E-02 to     0.33484E-02 ref=     4.6372    
 checkperc> Increasing con cutoff atoms    60   70 from     0.33996E-02 to     0.45495E-02 ref=     5.6588    
 checkperc> Increasing con cutoff atoms    60   72 from     0.15314E-01 to     0.15703E-01 ref=     4.2035    
 checkperc> Increasing con cutoff atoms    64   66 from     0.62301E-03 to     0.64578E-03 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    64   67 from     0.66193E-03 to     0.12071E-02 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    67   68 from     0.59684E-03 to     0.13975E-02 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    67   70 from     0.21173E-02 to     0.30628E-02 ref=     2.1583    
 checkperc> Increasing con cutoff atoms    68   69 from     0.15245E-02 to     0.38823E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    68   70 from     0.40190E-02 to     0.79960E-02 ref=     2.4868    
 checkperc> Increasing con cutoff atoms    68   71 from     0.10595E-02 to     0.32133E-02 ref=     3.4243    
 checkperc> Increasing con cutoff atoms    69   70 from     0.66943E-03 to     0.11460E-02 ref=     1.0821    
 checkperc> Increasing con cutoff atoms    70   72 from     0.11200E-01 to     0.11343E-01 ref=     2.4693    
 checkperc> Increasing con cutoff atoms    71   73 from     0.18905E-02 to     0.23446E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    74   77 from     0.99713E-02 to     0.13412E-01 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    74   78 from     0.27755E-01 to     0.32246E-01 ref=     2.4911    
 checkperc> Increasing con cutoff atoms    75   77 from     0.82756E-02 to     0.87726E-02 ref=     3.1370    
 checkperc> Increasing con cutoff atoms    76   77 from     0.23139E-02 to     0.34240E-02 ref=     1.0122    
 checkperc> Increasing con cutoff atoms    76   79 from     0.13040E-01 to     0.13934E-01 ref=     2.0951    
 checkperc> Increasing con cutoff atoms    78   80 from     0.62662E-02 to     0.80700E-02 ref=     1.5425    
 checkperc> Increasing con cutoff atoms    78   93 from     0.23151E-01 to     0.27043E-01 ref=     3.8594    
 checkperc> Increasing con cutoff atoms   144  155 from     0.32206E-02 to     0.35525E-02 ref=     2.2179    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     46431.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.53     9     8       26.67     6     7       24.26     1 
 

 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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=     323.5929275     RMS=170.2193823     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   31.47     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 315 RMS= 0.0573 Dev= 3.13% S= 27.24 time= 21.05
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  36.80

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1524 steps. Energy=    -453.4916410       time=      16.90
 Minus side of path:                    1200 steps. Energy=    -447.5540480       time=      11.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.4916410  5.9815         -447.5101291 0.43919E-01     -447.5540480  24.371  21.809   2.309  94.410
        Known (#9)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    257 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    282 steps, energy/image=    -402.1923032     RMS=1.766524485     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   33.65     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 350 RMS= 0.0587 Dev= 3.14% S= 40.01 time= 25.97
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=  43.60

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1459 steps. Energy=    -460.0130763       time=      15.90
 Minus side of path:                    1199 steps. Energy=    -460.4353041       time=      11.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.0130763  3.1669         -456.8462099  3.5891         -460.4353041  50.309  27.057   3.126  69.729
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     2    3 from     0.81702E-02 to     0.82616E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2   12 from     0.35007E-01 to     0.36552E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3    5 from     0.45241E-02 to     0.55654E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.20767E-01 to     0.25426E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.76526E-02 to     0.88563E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms    17   18 from     0.13567E-01 to     0.13752E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    56   57 from     0.11283E-02 to     0.12941E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    65   66 from     0.21286E-03 to     0.21816E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    78   94 from     0.10634     to     0.10757     ref=     4.1399    
 checkperc> Increasing con cutoff atoms    80   84 from     0.94115E-02 to     0.10903E-01 ref=     2.1594    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=   167
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -444.3569311     RMS=2.660841087     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   29.09     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0512 Dev= 0.88% S= 25.24 time= 16.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  31.08

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1282 steps. Energy=    -454.0510230       time=      13.16
 Minus side of path:                    1397 steps. Energy=    -453.9906852       time=      14.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0510230  2.2692         -451.7818502  2.2088         -453.9906852  34.843  28.931   5.931  36.757
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    93  103 from     0.69110E-02 to     0.69302E-02 ref=     1.5486    
 checkperc> Increasing con cutoff atoms    93   94 from     0.23689E-02 to     0.23976E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms   138  146 from     0.17555E-01 to     0.17875E-01 ref=     3.8234    
 checkperc> Increasing con cutoff atoms   143  144 from     0.68521E-02 to     0.69015E-02 ref=     2.1880    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     13501.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.99     5    10        1.12     6     7        1.53    11    12       10.94     1 
 

 tryconnect> Interpolation for minima 2_F 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -442.4757073     RMS=.9120294574     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   27.76     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0223 Dev= 0.46% S= 23.34 time= 16.67
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  21.66

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1137 steps. Energy=    -454.0602536       time=      11.24
 Minus side of path:                    1131 steps. Energy=    -453.6863785       time=      11.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0602536  1.1735         -452.8867126 0.79967         -453.6863785  24.875  22.993   2.693  80.960
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 6_U and 10_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=   218
 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=    -455.8241206     RMS=.2127470835E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   1.239     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0056 Dev= 0.08% S= 1.12 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  14.91

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1078 steps. Energy=    -460.4471001       time=      10.46
 Minus side of path:                    1047 steps. Energy=    -460.4353041       time=      10.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.4471001 0.25369E-01     -460.4217306 0.13573E-01     -460.4353041   1.130   1.123   6.347  34.347
        Known (#6)                                              Known (#10)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 7_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   218
 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=    -449.4669089     RMS=.4390464358E-01 images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   1.609     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0102 Dev= 0.83% S= 1.54 time= 1.05
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  18.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1269 steps. Energy=    -454.0510230       time=      12.95
 Minus side of path:                    1239 steps. Energy=    -453.9984922       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0510230 0.55571E-01     -453.9954519 0.30403E-02     -453.9984922   1.537   1.535   3.759  57.987
        Known (#11)                                             Known (#7)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 1_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=   192
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -446.3678119     RMS=2.432568958     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   16.73     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.0591 Dev= 0.18% S= 11.03 time= 6.50
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  22.08

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1279 steps. Energy=    -453.9906852       time=      13.13
 Minus side of path:                    1274 steps. Energy=    -453.0685383       time=      13.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9906852  1.0711         -452.9195970 0.14894         -453.0685383  11.722  10.940   3.316  65.733
        Known (#12)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -453.0685383 0.14894        -452.9195970  1.0711        -453.9906852  11.722  10.940   3.316  65.733
   7     -453.9906852  2.2088        -451.7818502  2.2692        -454.0510230  34.843  28.931   5.931  36.757
  10     -454.0510230 0.55571E-01    -453.9954519 0.30403E-02    -453.9984922   1.537   1.535   3.759  57.987
   3     -453.9984922  1.6525        -452.3459489  8.1012        -460.4471001  91.556  79.671   2.492  87.469
   9     -460.4471001 0.25369E-01    -460.4217306 0.13573E-01    -460.4353041   1.130   1.123   6.347  34.347
   6     -460.4353041  3.5891        -456.8462099  3.1669        -460.0130763  50.309  27.057   3.126  69.729
   4     -460.0130763  7.3680        -452.6450553 0.84659        -453.4916410  32.754  28.080   1.864 116.963
   5     -453.4916410  5.9815        -447.5101291 0.43919E-01    -447.5540480  24.371  21.809   2.309  94.410
   2     -447.5540480 0.11208E-02    -447.5529272  6.1335        -453.6863785  32.819  32.569   1.909 114.166
   8     -453.6863785 0.79967        -452.8867126  1.1735        -454.0602536  24.875  22.993   2.693  80.960

 Number of TS in the path       =     10
 Number of cycles               =      4

 Elapsed time=                              1060.65
 OPTIM> # of energy calls=                         20 time=           0.15 %=  0.0
 OPTIM> # of energy+gradient calls=             81959 time=         605.36 %= 57.1
 OPTIM> # of energy+gradient+Hessian calls=       714 time=         199.53 %= 18.8
