
 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 17:43:04
  [-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:         0.05000       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=    -454.2942841     RMS force=    0.9648521123E-06
 OPTIM> Final energy  =    -454.3517363     RMS force=    0.9640932266E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      22.40953329    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9144.6    
 decide> The unconnected minima in the chain and their distances are:
     2       20.89     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=   141
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    140 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    165 steps, energy/image=    -356.1959751     RMS=16.13206996     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.98     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0787 Dev= 3.59% S= 25.36 time= 16.73
 Following    2 images are candidates for TS:    2    6  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time= 167.33

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1291 steps. Energy=    -454.9508887       time=      16.11
 Minus side of path:                    1307 steps. Energy=    -453.9450207       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9508887  2.2115         -452.7394004  1.2056         -453.9450207  17.315  13.208   4.991  43.680
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    16   37 from     0.78578E-02 to     0.10140E-01 ref=     2.4213    
 checkperc> Increasing con cutoff atoms    18   20 from     0.21479E-02 to     0.21731E-02 ref=     1.0895    
 checkperc> Increasing con cutoff atoms    18   27 from     0.89497E-02 to     0.11150E-01 ref=     5.0938    
 checkperc> Increasing con cutoff atoms    18   29 from     0.12982E-01 to     0.15776E-01 ref=     5.4909    
 checkperc> Increasing con cutoff atoms    18   30 from     0.13465E-01 to     0.16066E-01 ref=     6.5676    
 checkperc> Increasing con cutoff atoms    18   31 from     0.18653E-01 to     0.20328E-01 ref=     4.7863    
 checkperc> Increasing con cutoff atoms    18   33 from     0.20303E-01 to     0.22117E-01 ref=     3.3943    
 checkperc> Increasing con cutoff atoms    18   34 from     0.29782E-01 to     0.32086E-01 ref=     3.2080    
 checkperc> Increasing con cutoff atoms    18   35 from     0.92842E-02 to     0.11533E-01 ref=     2.6706    
 checkperc> Increasing con cutoff atoms    24   34 from     0.34344E-02 to     0.37114E-02 ref=     4.3758    
 checkperc> Increasing con cutoff atoms    25   26 from     0.37354E-02 to     0.10078E-01 ref=     2.1311    
 checkperc> Increasing con cutoff atoms    25   27 from     0.59330E-02 to     0.90128E-02 ref=     2.9301    
 checkperc> Increasing con cutoff atoms    25   29 from     0.53106E-02 to     0.90128E-02 ref=     4.2896    
 checkperc> Increasing con cutoff atoms    25   30 from     0.70273E-02 to     0.87838E-02 ref=     5.0795    
 checkperc> Increasing con cutoff atoms    25   31 from     0.39834E-02 to     0.10328E-01 ref=     4.9044    
 checkperc> Increasing con cutoff atoms    25   32 from     0.39852E-02 to     0.10121E-01 ref=     5.9847    
 checkperc> Increasing con cutoff atoms    25   33 from     0.47290E-02 to     0.93004E-02 ref=     4.4750    
 checkperc> Increasing con cutoff atoms    25   34 from     0.57134E-02 to     0.96891E-02 ref=     5.3595    
 checkperc> Increasing con cutoff atoms    25   35 from     0.51345E-02 to     0.88807E-02 ref=     3.2065    
 checkperc> Increasing con cutoff atoms    26   34 from     0.18113E-02 to     0.21330E-02 ref=     3.4063    
 checkperc> Increasing con cutoff atoms    26   35 from     0.88320E-03 to     0.11968E-02 ref=     1.4279    
 checkperc> Increasing con cutoff atoms    27   29 from     0.46627E-03 to     0.49977E-03 ref=     1.4050    
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.20779E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.26003E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    32   34 from     0.19122E-02 to     0.32297E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    33   35 from     0.53000E-03 to     0.56976E-03 ref=     1.4131    
 checkperc> Increasing con cutoff atoms    34   35 from     0.16713E-02 to     0.19925E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms    38   39 from     0.14585E-02 to     0.15522E-02 ref=     1.0109    
 checkperc> Increasing con cutoff atoms    40   45 from     0.49110E-01 to     0.55114E-01 ref=     2.8089    
 checkperc> Increasing con cutoff atoms    42   50 from     0.20492E-01 to     0.22898E-01 ref=     2.5194    
 checkperc> Increasing con cutoff atoms    43   44 from     0.87648E-02 to     0.91285E-02 ref=     2.1478    
 checkperc> Increasing con cutoff atoms    43   45 from     0.59151E-02 to     0.65369E-02 ref=     3.0565    
 checkperc> Increasing con cutoff atoms    43   46 from     0.30114E-01 to     0.32603E-01 ref=     2.4720    
 checkperc> Increasing con cutoff atoms    43   47 from     0.51607E-01 to     0.54808E-01 ref=     2.4726    
 checkperc> Increasing con cutoff atoms    43   50 from     0.99071E-01 to     0.10310     ref=     2.6889    
 checkperc> Increasing con cutoff atoms    44   45 from     0.38708E-03 to     0.44906E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    45   47 from     0.21364E-02 to     0.24355E-02 ref=     1.7770    
 checkperc> Increasing con cutoff atoms    45   48 from     0.38339E-01 to     0.41816E-01 ref=     2.6578    
 checkperc> Increasing con cutoff atoms    47   48 from     0.64647E-01 to     0.66300E-01 ref=     2.6201    
 checkperc> Increasing con cutoff atoms    76   80 from     0.19028E-01 to     0.28634E-01 ref=     2.4798    
 checkperc> Increasing con cutoff atoms    76   81 from     0.79801E-01 to     0.13603     ref=     2.7041    
 checkperc> Increasing con cutoff atoms    78   81 from     0.10280E-01 to     0.11532E-01 ref=     2.1602    
 checkperc> Increasing con cutoff atoms    81   83 from     0.13831E-01 to     0.18031E-01 ref=     2.1496    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.12820E-01 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    81   86 from     0.91690E-01 to     0.98569E-01 ref=     2.7740    
 checkperc> Increasing con cutoff atoms    84   86 from     0.87807E-02 to     0.90728E-02 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    18   22 from     0.19543E-01 to     0.21484E-01 ref=     2.5493    
 checkperc> Increasing con cutoff atoms    18   23 from     0.34546E-01 to     0.36588E-01 ref=     2.8871    
 checkperc> Increasing con cutoff atoms    18   24 from     0.13305E-01 to     0.15263E-01 ref=     3.6964    
 checkperc> Increasing con cutoff atoms    18   29 from     0.15776E-01 to     0.16511E-01 ref=     5.4909    
 checkperc> Increasing con cutoff atoms    18   30 from     0.16066E-01 to     0.16780E-01 ref=     6.5676    
 checkperc> Increasing con cutoff atoms    18   31 from     0.20328E-01 to     0.21571E-01 ref=     4.7863    
 checkperc> Increasing con cutoff atoms    18   32 from     0.24500E-01 to     0.26497E-01 ref=     5.5077    
 checkperc> Increasing con cutoff atoms    18   33 from     0.22117E-01 to     0.23293E-01 ref=     3.3943    
 checkperc> Increasing con cutoff atoms    18   34 from     0.32086E-01 to     0.33587E-01 ref=     3.2080    
 checkperc> Increasing con cutoff atoms    20   21 from     0.16842E-01 to     0.17825E-01 ref=     2.1008    
 checkperc> Increasing con cutoff atoms    21   24 from     0.36071E-02 to     0.38192E-02 ref=     2.2382    
 checkperc> Increasing con cutoff atoms    24   29 from     0.26899E-02 to     0.32860E-02 ref=     3.7652    
 checkperc> Increasing con cutoff atoms    24   31 from     0.29024E-02 to     0.33664E-02 ref=     4.1395    
 checkperc> Increasing con cutoff atoms    24   32 from     0.31381E-02 to     0.32565E-02 ref=     5.2188    
 checkperc> Increasing con cutoff atoms    26   31 from     0.22044E-02 to     0.28072E-02 ref=     2.7886    
 checkperc> Increasing con cutoff atoms    29   33 from     0.14645E-02 to     0.14913E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    39   41 from     0.80537E-01 to     0.85634E-01 ref=     2.9012    
 checkperc> Increasing con cutoff atoms    40   46 from     0.78809E-01 to     0.78900E-01 ref=     2.8249    
 checkperc> Increasing con cutoff atoms    40   51 from     0.12252E-01 to     0.13319E-01 ref=     2.3935    
 checkperc> Increasing con cutoff atoms    41   47 from     0.35473E-01 to     0.40745E-01 ref=     3.6884    
 checkperc> Increasing con cutoff atoms    41   50 from     0.18980E-01 to     0.20562E-01 ref=     2.1234    
 checkperc> Increasing con cutoff atoms    52   53 from     0.15723E-02 to     0.23265E-02 ref=     1.0083    
 checkperc> Increasing con cutoff atoms    52   58 from     0.14756E-01 to     0.15335E-01 ref=     3.3818    
 checkperc> Increasing con cutoff atoms    54   56 from     0.33759E-02 to     0.35187E-02 ref=     1.5399    
 checkperc> Increasing con cutoff atoms    55   56 from     0.14514E-01 to     0.14793E-01 ref=     2.1443    
 checkperc> Increasing con cutoff atoms    56   74 from     0.24877E-01 to     0.39105E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12947E-01 to     0.13859E-01 ref=     2.1308    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2154.7    
 decide> The unconnected minima in the chain and their distances are:
     2        6.68     3     4       12.27     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   214
 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=    -449.9058139     RMS=.9403971420E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   6.747     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0865 Dev= 0.54% S= 6.69 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  23.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1317 steps. Energy=    -454.9508887       time=      16.53
 Minus side of path:                    1314 steps. Energy=    -454.3517363       time=      17.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9508887 0.61607         -454.3348222 0.16914E-01     -454.3517363   6.727   6.684   2.191  99.481
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=   181
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -380.3323711     RMS=7.096204649     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   18.46     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1244 Dev= 1.86% S= 13.98 time= 6.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time= 113.40

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1315 steps. Energy=    -453.9450207       time=      17.06
 Minus side of path:                    1437 steps. Energy=    -454.8521590       time=      16.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9450207 0.85725E-01     -453.8592961 0.99286         -454.8521590  45.753  43.146   1.813 120.265
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    18   23 from     0.36588E-01 to     0.36611E-01 ref=     2.8871    
 checkperc> Increasing con cutoff atoms    18   29 from     0.16511E-01 to     0.16575E-01 ref=     5.4909    
 checkperc> Increasing con cutoff atoms    18   30 from     0.16780E-01 to     0.16838E-01 ref=     6.5676    
 checkperc> Increasing con cutoff atoms    18   31 from     0.21571E-01 to     0.21627E-01 ref=     4.7863    
 checkperc> Increasing con cutoff atoms    18   32 from     0.26497E-01 to     0.26544E-01 ref=     5.5077    
 checkperc> Increasing con cutoff atoms    18   33 from     0.23293E-01 to     0.23344E-01 ref=     3.3943    
 checkperc> Increasing con cutoff atoms    18   34 from     0.33587E-01 to     0.33635E-01 ref=     3.2080    
 checkperc> Increasing con cutoff atoms    20   21 from     0.17825E-01 to     0.17847E-01 ref=     2.1008    
 checkperc> Increasing con cutoff atoms    29   33 from     0.14913E-02 to     0.14944E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    39   41 from     0.85634E-01 to     0.85715E-01 ref=     2.9012    
 checkperc> Increasing con cutoff atoms    56   74 from     0.39105E-01 to     0.39206E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    77   78 from     0.13859E-01 to     0.14549E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms    93   95 from     0.52079E-02 to     0.55488E-02 ref=     1.5431    
 checkperc> Increasing con cutoff atoms    93   98 from     0.30526E-01 to     0.33739E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11018E-01 to     0.12028E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms   107  114 from     0.25745E-01 to     0.25782E-01 ref=     3.8658    
 checkperc> Increasing con cutoff atoms   145  146 from     0.90979E-02 to     0.97609E-02 ref=     2.1355    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.20218E-02 ref=     2.4440    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3710.3    
 decide> The unconnected minima in the chain and their distances are:
     4       12.27     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   181
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -444.1707460     RMS=1.236663852     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   22.05     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0252 Dev= 3.78% S= 17.62 time= 137.66
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  31.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1360 steps. Energy=    -454.2942841       time=      14.79
 Minus side of path:                    1423 steps. Energy=    -453.9450207       time=      15.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2942841  4.3226         -449.9716544  3.9734         -453.9450207  38.730  12.291   6.319  34.498
        Known (#1)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -454.2942841  4.3226        -449.9716544  3.9734        -453.9450207  38.730  12.291   6.319  34.498
   1     -453.9450207  1.2056        -452.7394004  2.2115        -454.9508887  17.315  13.208   4.991  43.680
   2     -454.9508887 0.61607        -454.3348222 0.16914E-01    -454.3517363   6.727   6.684   2.191  99.481

 Number of TS in the path       =      3
 Number of cycles               =      3

 Elapsed time=                               634.69
 OPTIM> # of energy calls=                          8 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             40620 time=         301.29 %= 47.5
 OPTIM> # of energy+gradient+Hessian calls=       559 time=         164.87 %= 26.0
