
 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 22:12:11
  [-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=    -459.2275153     RMS force=    0.9774241981E-06
 OPTIM> Final energy  =    -452.2692150     RMS force=    0.7988522514E-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    56   57 from     0.73814E-03 to     0.38542E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    62   72 from     0.61252E-02 to     0.63235E-02 ref=     4.3826    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17041E-02 to     0.17822E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    72   73 from     0.39601E-02 to     0.48567E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    76   77 from     0.22231E-02 to     0.23574E-02 ref=     1.0122    
 checkperc> Increasing con cutoff atoms    93  107 from     0.17941E-01 to     0.33033E-01 ref=     3.8822    
 checkperc> Increasing con cutoff atoms   111  114 from     0.49051E-01 to     0.49096E-01 ref=     2.8553    
 checkperc> Increasing con cutoff atoms   113  114 from     0.16835E-01 to     0.16912E-01 ref=     2.1345    
 checkperc> Increasing con cutoff atoms   114  116 from     0.47142E-02 to     0.59378E-02 ref=     1.5459    
 checkperc> Increasing con cutoff atoms   115  116 from     0.21793E-01 to     0.24800E-01 ref=     2.1534    
 checkperc> Increasing con cutoff atoms   148  152 from     0.57959E-02 to     0.76588E-02 ref=     4.3090    
 checkperc> Increasing con cutoff atoms   149  152 from     0.44230E-02 to     0.97858E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   149  154 from     0.95728E-02 to     0.10459E-01 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   150  152 from     0.10683E-01 to     0.16623E-01 ref=     2.4902    
 checkperc> Increasing con cutoff atoms   151  152 from     0.10663E-02 to     0.19850E-02 ref=     1.0818    
 checkperc> Increasing con cutoff atoms   151  153 from     0.11964E-02 to     0.16987E-02 ref=     1.4079    
 checkperc> Increasing con cutoff atoms   151  154 from     0.11391E-01 to     0.13256E-01 ref=     2.1479    
 checkperc> Increasing con cutoff atoms   152  153 from     0.50399E-02 to     0.70818E-02 ref=     2.1570    
 checkperc> Increasing con cutoff atoms   152  154 from     0.15222E-01 to     0.22748E-01 ref=     2.4679    
 checkperc> Increasing con cutoff atoms   171  173 from     0.82345E-02 to     0.90954E-02 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   172  176 from     0.36193E-01 to     0.40419E-01 ref=     2.4570    
 checkperc> Increasing con cutoff atoms   179  187 from     0.10908E-01 to     0.11404E-01 ref=     4.2988    
 checkperc> Increasing con cutoff atoms   179  188 from     0.10546E-01 to     0.10672E-01 ref=     5.3784    
 checkperc> Increasing con cutoff atoms   179  189 from     0.11936E-01 to     0.12599E-01 ref=     3.8945    
 checkperc> Increasing con cutoff atoms   179  191 from     0.11983E-01 to     0.13150E-01 ref=     2.6633    
 checkperc> Increasing con cutoff atoms   179  192 from     0.19360E-01 to     0.20624E-01 ref=     2.9810    
 checkperc> Increasing con cutoff atoms   180  192 from     0.14114E-01 to     0.14251E-01 ref=     4.1944    
 checkperc> Increasing con cutoff atoms   181  192 from     0.16890E-01 to     0.18538E-01 ref=     5.1345    
 checkperc> Increasing con cutoff atoms   198  199 from     0.13585E-02 to     0.21220E-02 ref=     1.0890    
 checkperc> Increasing con cutoff atoms   198  202 from     0.22349E-01 to     0.22697E-01 ref=     2.1549    
 checkperc> Increasing con cutoff atoms   200  216 from     0.32044E-01 to     0.34930E-01 ref=     2.5470    
 checkperc> Increasing con cutoff atoms   205  206 from     0.18740E-01 to     0.19762E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms   206  214 from     0.17072E-01 to     0.17116E-01 ref=     3.3977    
 checkperc> Increasing con cutoff atoms   210  211 from     0.51459E-02 to     0.56064E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms   214  215 from     0.87625E-02 to     0.91212E-02 ref=     1.6339    
 checkperc> Increasing con cutoff atoms   216  218 from     0.82197E-03 to     0.89004E-03 ref=     1.2539    
 initialise> Interpolation metric value for minima 1 and 2 is      52.40874327    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12906E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    539 fraction=    0.990000 images=     5 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    564 steps, energy/image=    -390.4827973     RMS=1.325988956     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   54.39     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.6256232741E-01
 Double-ended search iterations= 560 RMS= 0.0542 Dev= 5.27% S= 67.36 time= 67.56
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  98.52

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1195 steps. Energy=    -452.2692150       time=      12.42
 Minus side of path:                    1387 steps. Energy=    -452.5185169       time=      16.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2692150 0.52926E-01     -452.2162894 0.30223         -452.5185169  20.612  19.217   1.713 127.281
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    54   55 from     0.16561E-02 to     0.19436E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14019E-01 to     0.15516E-01 ref=     2.4620    
 checkperc> Increasing con cutoff atoms    58   59 from     0.88861E-02 to     0.89343E-02 ref=     2.1155    
 checkperc> Increasing con cutoff atoms    59   62 from     0.23722E-02 to     0.25528E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   63 from     0.19982E-02 to     0.22047E-02 ref=     3.2016    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15195E-02 to     0.15827E-02 ref=     1.3801    
 checkperc> Increasing con cutoff atoms    60   64 from     0.27963E-02 to     0.28884E-02 ref=     2.2804    
 checkperc> Increasing con cutoff atoms    60   65 from     0.43069E-02 to     0.45797E-02 ref=     3.6618    
 checkperc> Increasing con cutoff atoms    60   66 from     0.81439E-02 to     0.85180E-02 ref=     4.1918    
 checkperc> Increasing con cutoff atoms    60   67 from     0.12916E-02 to     0.16063E-02 ref=     4.6475    
 checkperc> Increasing con cutoff atoms    60   68 from     0.23756E-02 to     0.26733E-02 ref=     5.6714    
 checkperc> Increasing con cutoff atoms    61   62 from     0.29493E-02 to     0.33254E-02 ref=     2.1921    
 checkperc> Increasing con cutoff atoms    61   63 from     0.42105E-02 to     0.45910E-02 ref=     2.5620    
 checkperc> Increasing con cutoff atoms    61   64 from     0.33643E-02 to     0.35809E-02 ref=     3.3175    
 checkperc> Increasing con cutoff atoms    61   65 from     0.61085E-02 to     0.66504E-02 ref=     4.6637    
 checkperc> Increasing con cutoff atoms    61   66 from     0.11505E-01 to     0.12313E-01 ref=     5.0771    
 checkperc> Increasing con cutoff atoms    61   67 from     0.20209E-02 to     0.26224E-02 ref=     5.7140    
 checkperc> Increasing con cutoff atoms    61   68 from     0.35699E-02 to     0.39954E-02 ref=     6.7229    
 checkperc> Increasing con cutoff atoms    62   64 from     0.14422E-02 to     0.14490E-02 ref=     1.3783    
 checkperc> Increasing con cutoff atoms    62   65 from     0.53309E-02 to     0.57838E-02 ref=     2.5489    
 checkperc> Increasing con cutoff atoms    62   66 from     0.84054E-02 to     0.88580E-02 ref=     2.8853    
 checkperc> Increasing con cutoff atoms    62   67 from     0.36504E-02 to     0.43301E-02 ref=     3.7625    
 checkperc> Increasing con cutoff atoms    62   68 from     0.47055E-02 to     0.50269E-02 ref=     4.6861    
 checkperc> Increasing con cutoff atoms    62   69 from     0.30513E-02 to     0.33339E-02 ref=     4.1392    
 checkperc> Increasing con cutoff atoms    63   64 from     0.11887E-02 to     0.12589E-02 ref=     2.1308    
 checkperc> Increasing con cutoff atoms    63   65 from     0.77666E-02 to     0.86015E-02 ref=     2.9229    
 checkperc> Increasing con cutoff atoms    63   66 from     0.12674E-01 to     0.13171E-01 ref=     2.8789    
 checkperc> Increasing con cutoff atoms    63   67 from     0.71546E-02 to     0.80758E-02 ref=     4.2831    
 checkperc> Increasing con cutoff atoms    63   68 from     0.91065E-02 to     0.96295E-02 ref=     5.0721    
 checkperc> Increasing con cutoff atoms    63   69 from     0.57233E-02 to     0.61808E-02 ref=     4.9009    
 checkperc> Increasing con cutoff atoms    63   70 from     0.59352E-02 to     0.60760E-02 ref=     5.9810    
 checkperc> Increasing con cutoff atoms    64   65 from     0.34799E-03 to     0.39209E-03 ref=     1.4035    
 checkperc> Increasing con cutoff atoms    64   67 from     0.66193E-03 to     0.90221E-03 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    64   68 from     0.12090E-02 to     0.13338E-02 ref=     3.4058    
 checkperc> Increasing con cutoff atoms    64   69 from     0.32652E-02 to     0.34654E-02 ref=     2.7864    
 checkperc> Increasing con cutoff atoms    65   67 from     0.95549E-03 to     0.11050E-02 ref=     1.4044    
 checkperc> Increasing con cutoff atoms    66   67 from     0.11652E-02 to     0.11977E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms   125  130 from     0.16482E-01 to     0.18113E-01 ref=     2.0903    
 checkperc> Increasing con cutoff atoms   127  128 from     0.10485E-01 to     0.10499E-01 ref=     2.1279    
 checkperc> Increasing con cutoff atoms   138  149 from     0.48727E-01 to     0.52944E-01 ref=     5.5257    
 checkperc> Increasing con cutoff atoms   138  150 from     0.50920E-01 to     0.56870E-01 ref=     6.6018    
 checkperc> Increasing con cutoff atoms   138  151 from     0.64059E-01 to     0.67185E-01 ref=     4.8286    
 checkperc> Increasing con cutoff atoms   138  153 from     0.67801E-01 to     0.68853E-01 ref=     3.4387    
 checkperc> Increasing con cutoff atoms   138  154 from     0.96071E-01 to     0.96454E-01 ref=     3.2722    
 checkperc> Increasing con cutoff atoms   138  155 from     0.31773E-01 to     0.32796E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms   142  144 from     0.26534E-02 to     0.27926E-02 ref=     1.3797    
 checkperc> Increasing con cutoff atoms   142  147 from     0.61169E-02 to     0.69487E-02 ref=     3.6607    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14505E-01 to     0.14634E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   144  150 from     0.82451E-02 to     0.87661E-02 ref=     4.6843    
 checkperc> Increasing con cutoff atoms   146  147 from     0.82214E-03 to     0.13898E-02 ref=     1.4032    
 checkperc> Increasing con cutoff atoms   147  149 from     0.16163E-02 to     0.17488E-02 ref=     1.4040    
 checkperc> Increasing con cutoff atoms   147  151 from     0.48117E-02 to     0.50755E-02 ref=     2.4291    
 checkperc> Increasing con cutoff atoms   149  155 from     0.94664E-02 to     0.98457E-02 ref=     2.8612    
 checkperc> Increasing con cutoff atoms   150  151 from     0.48938E-02 to     0.67108E-02 ref=     2.1626    
 checkperc> Increasing con cutoff atoms   150  153 from     0.34496E-02 to     0.44424E-02 ref=     3.4220    
 checkperc> Increasing con cutoff atoms   150  155 from     0.10192E-01 to     0.10803E-01 ref=     3.9427    
 checkperc> Increasing con cutoff atoms   156  159 from     0.20221E-01 to     0.20250E-01 ref=     2.0099    
 checkperc> Increasing con cutoff atoms   180  193 from     0.25260E-02 to     0.25849E-02 ref=     2.2439    
 checkperc> Increasing con cutoff atoms   206  208 from     0.19298E-02 to     0.21474E-02 ref=     1.0900    
 checkperc> Increasing con cutoff atoms   206  209 from     0.40124E-02 to     0.50233E-02 ref=     1.5369    
 checkperc> Increasing con cutoff atoms   206  214 from     0.17116E-01 to     0.18460E-01 ref=     3.3977    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     99604.    
 decide> The unconnected minima in the chain and their distances are:
     3       46.31     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    343 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    368 steps, energy/image=    -142.2045821     RMS=39.43403104     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   49.87     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0460 Dev= 4.09% S= 56.49 time= 51.22
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time= 101.33

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1052 steps. Energy=    -456.1235598       time=      10.43
 Minus side of path:                    1125 steps. Energy=    -456.2813314       time=      11.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1235598 0.13462E-01     -456.1100975 0.17123         -456.2813314   3.306   3.275   2.675  81.505
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    16   36 from     0.44278E-02 to     0.55762E-02 ref=     1.5454    
 checkperc> Increasing con cutoff atoms    18   21 from     0.14649E-02 to     0.17382E-02 ref=     1.4997    
 checkperc> Increasing con cutoff atoms    23   34 from     0.36344E-02 to     0.37133E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    50   54 from     0.21274E-01 to     0.24072E-01 ref=     2.4951    
 checkperc> Increasing con cutoff atoms    51   52 from     0.10704E-01 to     0.11017E-01 ref=     2.2552    
 checkperc> Increasing con cutoff atoms    51   54 from     0.48323E-01 to     0.58798E-01 ref=     2.8635    
 checkperc> Increasing con cutoff atoms    53   54 from     0.10836E-01 to     0.12425E-01 ref=     2.1239    
 checkperc> Increasing con cutoff atoms    54   55 from     0.19436E-02 to     0.20903E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    54   79 from     0.54540E-01 to     0.76958E-01 ref=     4.1678    
 checkperc> Increasing con cutoff atoms    65   66 from     0.10858E-03 to     0.16430E-03 ref=     1.0812    
 checkperc> Increasing con cutoff atoms    69   70 from     0.41170E-03 to     0.49305E-03 ref=     1.0821    
 checkperc> Increasing con cutoff atoms    69   71 from     0.30700E-03 to     0.46076E-03 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    70   71 from     0.72281E-03 to     0.82528E-03 ref=     2.1603    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17822E-02 to     0.19276E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.37703E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    78   82 from     0.15545E-01 to     0.18586E-01 ref=     2.1552    
 checkperc> Increasing con cutoff atoms    78   89 from     0.54759E-02 to     0.57284E-02 ref=     1.5424    
 checkperc> Increasing con cutoff atoms    86   87 from     0.26197E-02 to     0.27316E-02 ref=     1.2528    
 checkperc> Increasing con cutoff atoms    86   88 from     0.18645E-02 to     0.25854E-02 ref=     1.2541    
 checkperc> Increasing con cutoff atoms   105  110 from     0.44572E-01 to     0.48758E-01 ref=     2.5089    
 checkperc> Increasing con cutoff atoms   116  119 from     0.40450E-02 to     0.41310E-02 ref=     1.5414    
 checkperc> Increasing con cutoff atoms   119  122 from     0.48144E-02 to     0.53247E-02 ref=     1.5375    
 checkperc> Increasing con cutoff atoms   119  123 from     0.28978E-01 to     0.33150E-01 ref=     2.1573    
 checkperc> Increasing con cutoff atoms   121  122 from     0.24900E-01 to     0.26506E-01 ref=     2.1450    
 checkperc> Increasing con cutoff atoms   122  123 from     0.17373E-02 to     0.23461E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms   122  128 from     0.22187E-01 to     0.24617E-01 ref=     2.5141    
 checkperc> Increasing con cutoff atoms   122  129 from     0.17804E-01 to     0.20585E-01 ref=     3.3991    
 checkperc> Increasing con cutoff atoms   122  130 from     0.80215E-01 to     0.88828E-01 ref=     2.7730    
 checkperc> Increasing con cutoff atoms   128  130 from     0.60812E-02 to     0.61906E-02 ref=     1.0157    
 checkperc> Increasing con cutoff atoms   129  130 from     0.11529E-01 to     0.12895E-01 ref=     1.6321    
 checkperc> Increasing con cutoff atoms   136  157 from     0.16516E-01 to     0.16816E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms   138  145 from     0.24088E-01 to     0.27245E-01 ref=     4.6016    
 checkperc> Increasing con cutoff atoms   139  141 from     0.21649E-01 to     0.24740E-01 ref=     2.1054    
 checkperc> Increasing con cutoff atoms   141  144 from     0.42522E-02 to     0.43193E-02 ref=     2.2370    
 checkperc> Increasing con cutoff atoms   142  145 from     0.11537E-01 to     0.12064E-01 ref=     2.1174    
 checkperc> Increasing con cutoff atoms   142  151 from     0.35066E-02 to     0.47931E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14634E-01 to     0.17047E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   170  173 from     0.13216E-01 to     0.13817E-01 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   171  173 from     0.90954E-02 to     0.10739E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   175  194 from     0.24970E-01 to     0.25280E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms   180  193 from     0.25849E-02 to     0.30999E-02 ref=     2.2439    
 checkperc> Increasing con cutoff atoms   182  191 from     0.33996E-02 to     0.35808E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms   184  192 from     0.53922E-02 to     0.56529E-02 ref=     3.4034    
 checkperc> Increasing con cutoff atoms   214  215 from     0.91212E-02 to     0.93113E-02 ref=     1.6339    
 checkperc> Increasing con cutoff atoms   216  217 from     0.98161E-03 to     0.10616E-02 ref=     1.2533    
 checkperc> Increasing con cutoff atoms    16   36 from     0.55762E-02 to     0.56170E-02 ref=     1.5454    
 checkperc> Increasing con cutoff atoms    23   34 from     0.37133E-02 to     0.41189E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    54   55 from     0.20903E-02 to     0.28518E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    78   82 from     0.18586E-01 to     0.19550E-01 ref=     2.1552    
 checkperc> Increasing con cutoff atoms   105  110 from     0.48758E-01 to     0.49420E-01 ref=     2.5089    
 checkperc> Increasing con cutoff atoms   134  137 from     0.16818E-01 to     0.17797E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   142  151 from     0.47931E-02 to     0.51396E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  153 from     0.58070E-02 to     0.59767E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   180  193 from     0.30999E-02 to     0.31266E-02 ref=     2.2439    
 checkperc> Increasing con cutoff atoms   182  191 from     0.35808E-02 to     0.36430E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms   184  192 from     0.56529E-02 to     0.57454E-02 ref=     3.4034    
 checkperc> Increasing con cutoff atoms   216  217 from     0.10616E-02 to     0.11862E-02 ref=     1.2533    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1496 steps. Energy=    -456.2424329       time=      18.04
 Minus side of path:                    1211 steps. Energy=    -452.5185169       time=      12.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2424329  3.7694         -452.4730075 0.45509E-01     -452.5185169  32.278  28.391   3.478  62.674
        *NEW* (Placed in 6)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    71   73 from     0.19276E-02 to     0.20118E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    72   73 from     0.48567E-02 to     0.49118E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms   105  110 from     0.49420E-01 to     0.49528E-01 ref=     2.5089    
 checkperc> Increasing con cutoff atoms   134  137 from     0.17797E-01 to     0.19256E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   180  193 from     0.31266E-02 to     0.32030E-02 ref=     2.2439    
 checkperc> Increasing con cutoff atoms   181  193 from     0.38881E-02 to     0.39942E-02 ref=     3.2984    
 checkperc> Increasing con cutoff atoms   182  191 from     0.36430E-02 to     0.36994E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms   184  192 from     0.57454E-02 to     0.58064E-02 ref=     3.4034    
 checkperc> Increasing con cutoff atoms   187  190 from     0.23082E-02 to     0.25530E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms   216  217 from     0.11862E-02 to     0.12590E-02 ref=     1.2533    
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     14923.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.60     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    38
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -374.9773000     RMS=11.15630801     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   45.11     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 455 RMS= 0.0470 Dev= 1.29% S= 25.70 time= 44.02
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  21.34

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1196 steps. Energy=    -456.2424329       time=      11.93
 Minus side of path:                    1265 steps. Energy=    -458.5342116       time=      12.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2424329 0.53124E-01     -456.1893086  2.3449         -458.5342116  18.938  18.014   1.396 156.206
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    54   55 from     0.28518E-02 to     0.35989E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    54   57 from     0.13119E-01 to     0.13334E-01 ref=     2.1503    
 checkperc> Increasing con cutoff atoms    56   57 from     0.38542E-02 to     0.39067E-02 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    56   59 from     0.39600E-02 to     0.44165E-02 ref=     1.5031    
 checkperc> Increasing con cutoff atoms    57   59 from     0.13822E-01 to     0.14658E-01 ref=     2.1038    
 checkperc> Increasing con cutoff atoms    59   62 from     0.25528E-02 to     0.25780E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   63 from     0.22047E-02 to     0.24344E-02 ref=     3.2016    
 checkperc> Increasing con cutoff atoms    59   72 from     0.22220E-01 to     0.22843E-01 ref=     2.9915    
 checkperc> Increasing con cutoff atoms    60   72 from     0.15314E-01 to     0.15559E-01 ref=     4.2035    
 checkperc> Increasing con cutoff atoms    61   72 from     0.19746E-01 to     0.19929E-01 ref=     5.1437    
 checkperc> Increasing con cutoff atoms    62   72 from     0.63235E-02 to     0.68232E-02 ref=     4.3826    
 checkperc> Increasing con cutoff atoms    67   71 from     0.63693E-03 to     0.73485E-03 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    72   73 from     0.49118E-02 to     0.52755E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    74   76 from     0.16946E-02 to     0.18661E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    74   77 from     0.67716E-02 to     0.81349E-02 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    75   77 from     0.82756E-02 to     0.86692E-02 ref=     3.1370    
 checkperc> Increasing con cutoff atoms    91   97 from     0.14297     to     0.14599     ref=     2.7715    
 checkperc> Increasing con cutoff atoms    98   99 from     0.18009E-02 to     0.20548E-02 ref=     1.2266    
 checkperc> Increasing con cutoff atoms   126  127 from     0.62982E-02 to     0.63752E-02 ref=     1.7638    
 checkperc> Increasing con cutoff atoms   134  137 from     0.19256E-01 to     0.22618E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   138  149 from     0.52944E-01 to     0.57376E-01 ref=     5.5257    
 checkperc> Increasing con cutoff atoms   138  150 from     0.56870E-01 to     0.58040E-01 ref=     6.6018    
 checkperc> Increasing con cutoff atoms   138  151 from     0.67185E-01 to     0.78613E-01 ref=     4.8286    
 checkperc> Increasing con cutoff atoms   138  152 from     0.74859E-01 to     0.87994E-01 ref=     5.5529    
 checkperc> Increasing con cutoff atoms   138  153 from     0.68853E-01 to     0.81326E-01 ref=     3.4387    
 checkperc> Increasing con cutoff atoms   138  154 from     0.96454E-01 to     0.11325     ref=     3.2722    
 checkperc> Increasing con cutoff atoms   138  155 from     0.32796E-01 to     0.38953E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms   141  154 from     0.26675E-01 to     0.28188E-01 ref=     2.9883    
 checkperc> Increasing con cutoff atoms   142  151 from     0.51396E-02 to     0.80201E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  152 from     0.54901E-02 to     0.10315E-01 ref=     5.6543    
 checkperc> Increasing con cutoff atoms   142  153 from     0.59767E-02 to     0.96548E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   142  154 from     0.17192E-01 to     0.22453E-01 ref=     4.2001    
 checkperc> Increasing con cutoff atoms   142  155 from     0.32352E-02 to     0.41795E-02 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   143  151 from     0.61612E-02 to     0.86578E-02 ref=     5.7121    
 checkperc> Increasing con cutoff atoms   143  152 from     0.77735E-02 to     0.12985E-01 ref=     6.7249    
 checkperc> Increasing con cutoff atoms   143  153 from     0.10268E-01 to     0.10296E-01 ref=     4.6802    
 checkperc> Increasing con cutoff atoms   143  154 from     0.23149E-01 to     0.27364E-01 ref=     5.1426    
 checkperc> Increasing con cutoff atoms   151  155 from     0.63755E-02 to     0.68973E-02 ref=     2.4616    
 checkperc> Increasing con cutoff atoms   180  192 from     0.14251E-01 to     0.14435E-01 ref=     4.1944    
 checkperc> Increasing con cutoff atoms   189  192 from     0.68053E-02 to     0.68230E-02 ref=     2.1528    
 checkperc> Increasing con cutoff atoms   198  202 from     0.22697E-01 to     0.22784E-01 ref=     2.1549    
 checkperc> Increasing con cutoff atoms   200  216 from     0.34930E-01 to     0.36566E-01 ref=     2.5470    
 checkperc> Increasing con cutoff atoms   205  206 from     0.19762E-01 to     0.19854E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms   206  212 from     0.24589E-01 to     0.24816E-01 ref=     2.5155    
 checkperc> Increasing con cutoff atoms   210  211 from     0.56064E-02 to     0.59136E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms   214  215 from     0.93113E-02 to     0.95276E-02 ref=     1.6339    
 checkperc> Increasing con cutoff atoms   216  218 from     0.89004E-03 to     0.99074E-03 ref=     1.2539    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1239.0    
 decide> The unconnected minima in the chain and their distances are:
     7       10.73     1 
 

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   188
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -451.8820638     RMS=1.725273641     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   16.54     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.1631 Dev= 0.61% S= 10.81 time= 4.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  24.18

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1131 steps. Energy=    -458.5342116       time=      11.24
 Minus side of path:                    1215 steps. Energy=    -459.2275153       time=      12.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.5342116 0.28586E-01     -458.5056256 0.72189         -459.2275153  11.626  10.730   3.594  60.649
        Known (#7)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -459.2275153 0.72189        -458.5056256 0.28586E-01    -458.5342116  11.626  10.730   3.594  60.649
   4     -458.5342116  2.3449        -456.1893086 0.53124E-01    -456.2424329  18.938  18.014   1.396 156.206
   3     -456.2424329  3.7694        -452.4730075 0.45509E-01    -452.5185169  32.278  28.391   3.478  62.674
   1     -452.5185169 0.30223        -452.2162894 0.52926E-01    -452.2692150  20.612  19.217   1.713 127.281

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

 Elapsed time=                               550.95
 OPTIM> # of energy calls=                          8 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             41362 time=         305.82 %= 55.5
 OPTIM> # of energy+gradient+Hessian calls=       399 time=         119.52 %= 21.7
